Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533257/Gau-21207.inp" -scrdir="/scratch/webmo-13362/533257/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21208. 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 14-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------------------ C4H8Br(+1) R,S-bromonium of trans-2-butene ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 4 B4 3 A3 1 D2 0 H 4 B5 3 A4 1 D3 0 H 4 B6 3 A5 1 D4 0 Br 1 B7 2 A6 3 D5 0 H 3 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Variables: B1 1.1145 B2 1.77582 B3 1.51652 B4 1.11336 B5 1.11345 B6 1.11264 B7 1.901 B8 1.1145 B9 1.51652 B10 1.11336 B11 1.11264 B12 1.11345 A1 111.51267 A2 115.59148 A3 109.89019 A4 110.82214 A5 110.85661 A6 115.76277 A7 111.51267 A8 121.36563 A9 109.89019 A10 110.85661 A11 110.82214 D1 144.00898 D2 175.31967 D3 -65.0265 D4 56.45593 D5 -68.45514 D6 0. D7 141.6315 D8 44.49378 D9 163.35752 D10 -75.16005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1145 estimate D2E/DX2 ! ! R2 R(1,3) 1.7758 estimate D2E/DX2 ! ! R3 R(1,8) 1.901 estimate D2E/DX2 ! ! R4 R(1,10) 1.5165 estimate D2E/DX2 ! ! R5 R(3,4) 1.5165 estimate D2E/DX2 ! ! R6 R(3,8) 1.901 estimate D2E/DX2 ! ! R7 R(3,9) 1.1145 estimate D2E/DX2 ! ! R8 R(4,5) 1.1134 estimate D2E/DX2 ! ! R9 R(4,6) 1.1134 estimate D2E/DX2 ! ! R10 R(4,7) 1.1126 estimate D2E/DX2 ! ! R11 R(10,11) 1.1134 estimate D2E/DX2 ! ! R12 R(10,12) 1.1126 estimate D2E/DX2 ! ! R13 R(10,13) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.5127 estimate D2E/DX2 ! ! A2 A(2,1,8) 115.7628 estimate D2E/DX2 ! ! A3 A(2,1,10) 121.3656 estimate D2E/DX2 ! ! A4 A(3,1,10) 115.5915 estimate D2E/DX2 ! ! A5 A(8,1,10) 116.0497 estimate D2E/DX2 ! ! A6 A(1,3,4) 115.5915 estimate D2E/DX2 ! ! A7 A(1,3,9) 111.5127 estimate D2E/DX2 ! ! A8 A(4,3,8) 116.0497 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.3656 estimate D2E/DX2 ! ! A10 A(8,3,9) 115.7628 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.8902 estimate D2E/DX2 ! ! A12 A(3,4,6) 110.8221 estimate D2E/DX2 ! ! A13 A(3,4,7) 110.8566 estimate D2E/DX2 ! ! A14 A(5,4,6) 108.2957 estimate D2E/DX2 ! ! A15 A(5,4,7) 107.6415 estimate D2E/DX2 ! ! A16 A(6,4,7) 109.2437 estimate D2E/DX2 ! ! A17 A(1,10,11) 109.8902 estimate D2E/DX2 ! ! A18 A(1,10,12) 110.8566 estimate D2E/DX2 ! ! A19 A(1,10,13) 110.8221 estimate D2E/DX2 ! ! A20 A(11,10,12) 107.6415 estimate D2E/DX2 ! ! A21 A(11,10,13) 108.2957 estimate D2E/DX2 ! ! A22 A(12,10,13) 109.2437 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 144.009 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 0.0 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(10,1,3,9) -144.009 estimate D2E/DX2 ! ! D5 D(2,1,10,11) 44.4938 estimate D2E/DX2 ! ! D6 D(2,1,10,12) 163.3575 estimate D2E/DX2 ! ! D7 D(2,1,10,13) -75.1601 estimate D2E/DX2 ! ! D8 D(3,1,10,11) -175.3197 estimate D2E/DX2 ! ! D9 D(3,1,10,12) -56.4559 estimate D2E/DX2 ! ! D10 D(3,1,10,13) 65.0265 estimate D2E/DX2 ! ! D11 D(8,1,10,11) -105.3387 estimate D2E/DX2 ! ! D12 D(8,1,10,12) 13.525 estimate D2E/DX2 ! ! D13 D(8,1,10,13) 135.0075 estimate D2E/DX2 ! ! D14 D(1,3,4,5) 175.3197 estimate D2E/DX2 ! ! D15 D(1,3,4,6) -65.0265 estimate D2E/DX2 ! ! D16 D(1,3,4,7) 56.4559 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 105.3387 estimate D2E/DX2 ! ! D18 D(8,3,4,6) -135.0075 estimate D2E/DX2 ! ! D19 D(8,3,4,7) -13.525 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -44.4938 estimate D2E/DX2 ! ! D21 D(9,3,4,6) 75.1601 estimate D2E/DX2 ! ! D22 D(9,3,4,7) -163.3575 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= 67 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 1 0 0.000000 0.000000 1.114504 3 6 0 1.652113 0.000000 -0.651207 4 6 0 1.855725 -0.803767 -1.920985 5 1 0 2.897434 -0.670536 -2.290672 6 1 0 1.687176 -1.888410 -1.734142 7 1 0 1.166459 -0.458405 -2.723232 8 35 0 0.628714 1.592425 -0.826263 9 1 0 2.412564 0.000000 0.163554 10 6 0 -1.015248 -0.803767 -0.789345 11 1 0 -2.029037 -0.670536 -0.348825 12 1 0 -1.058750 -0.458405 -1.846131 13 1 0 -0.764543 -1.888410 -0.767758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114504 0.000000 3 C 1.775823 2.418101 0.000000 4 C 2.789254 3.647458 1.516521 0.000000 5 H 3.753921 4.521058 2.165246 1.113363 0.000000 6 H 3.069186 3.811487 2.177170 1.113449 1.804901 7 H 2.997792 4.037200 2.176990 1.112638 1.796770 8 Br 1.901002 2.587987 1.901002 2.906150 3.523149 9 H 2.418101 2.593216 1.114504 2.302480 2.589970 10 C 1.516521 2.302480 2.789254 3.085950 4.192948 11 H 2.165246 2.589970 3.753921 4.192948 5.295365 12 H 2.176990 3.177490 2.997792 2.935820 3.986729 13 H 2.177170 2.773721 3.069186 3.061402 4.148802 6 7 8 9 10 6 H 0.000000 7 H 1.815037 0.000000 8 Br 3.749773 2.844920 0.000000 9 H 2.773721 3.177490 2.587987 0.000000 10 C 3.061402 2.935820 2.906150 3.647458 0.000000 11 H 4.148802 3.986729 3.523149 4.521058 1.113363 12 H 3.097993 2.391832 2.844920 4.037200 1.112638 13 H 2.635303 3.097993 3.749773 3.811487 1.113449 11 12 13 11 H 0.000000 12 H 1.796770 0.000000 13 H 1.804901 1.815037 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820340 -0.112156 0.887912 2 1 0 -1.429662 -0.951092 1.296608 3 6 0 -0.820340 -0.112156 -0.887912 4 6 0 -0.820340 1.255590 -1.542975 5 1 0 -0.734913 1.146494 -2.647682 6 1 0 -1.763763 1.802353 -1.317651 7 1 0 0.046235 1.861031 -1.195916 8 35 0 0.784354 -0.612537 0.000000 9 1 0 -1.429662 -0.951092 -1.296608 10 6 0 -0.820340 1.255590 1.542975 11 1 0 -0.734913 1.146494 2.647682 12 1 0 0.046235 1.861031 1.195916 13 1 0 -1.763763 1.802353 1.317651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0988084 2.8844078 2.0067957 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 352.3800070045 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.30D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.59558193 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0065 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.18875 -62.15037 -56.66969 -56.66856 -56.66561 Alpha occ. eigenvalues -- -10.48101 -10.48094 -10.38077 -10.38076 -8.86240 Alpha occ. eigenvalues -- -6.81319 -6.80936 -6.79940 -2.93124 -2.93107 Alpha occ. eigenvalues -- -2.92281 -2.91974 -2.91798 -1.12533 -0.93978 Alpha occ. eigenvalues -- -0.93656 -0.82909 -0.77649 -0.70228 -0.63952 Alpha occ. eigenvalues -- -0.63586 -0.62062 -0.58884 -0.57900 -0.56943 Alpha occ. eigenvalues -- -0.55102 -0.52128 -0.48859 Alpha virt. eigenvalues -- -0.25642 -0.19365 -0.13278 -0.08949 -0.07335 Alpha virt. eigenvalues -- -0.03296 -0.03131 -0.02117 -0.00787 -0.00233 Alpha virt. eigenvalues -- 0.02296 0.05420 0.07851 0.08797 0.19598 Alpha virt. eigenvalues -- 0.19765 0.21780 0.23209 0.25986 0.29433 Alpha virt. eigenvalues -- 0.30998 0.31008 0.32503 0.39552 0.42553 Alpha virt. eigenvalues -- 0.47366 0.48102 0.49858 0.50616 0.55735 Alpha virt. eigenvalues -- 0.61596 0.62359 0.65761 0.66951 0.67857 Alpha virt. eigenvalues -- 0.67955 0.70660 0.71196 0.74484 0.77052 Alpha virt. eigenvalues -- 0.82236 0.82734 0.88492 1.08556 1.10165 Alpha virt. eigenvalues -- 1.26430 1.33048 1.34960 1.36376 1.38036 Alpha virt. eigenvalues -- 1.62866 1.64905 1.68584 1.74044 1.79972 Alpha virt. eigenvalues -- 1.81605 1.83834 1.93379 1.93784 2.06329 Alpha virt. eigenvalues -- 2.08233 2.11328 2.12744 2.14107 2.27551 Alpha virt. eigenvalues -- 2.34117 2.42088 3.83352 4.01494 4.12820 Alpha virt. eigenvalues -- 4.22421 8.40246 73.81512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.173052 0.361927 0.240589 -0.031174 0.003034 -0.006322 2 H 0.361927 0.432770 -0.019354 0.000567 -0.000030 0.000152 3 C 0.240589 -0.019354 5.173052 0.345550 -0.030159 -0.029010 4 C -0.031174 0.000567 0.345550 5.108333 0.373583 0.367616 5 H 0.003034 -0.000030 -0.030159 0.373583 0.470754 -0.021307 6 H -0.006322 0.000152 -0.029010 0.367616 -0.021307 0.473460 7 H -0.003083 0.000008 -0.034308 0.376337 -0.021755 -0.020652 8 Br 0.163596 -0.025673 0.163596 -0.047957 -0.000664 0.004546 9 H -0.019354 0.000102 0.361927 -0.024883 -0.002776 0.000693 10 C 0.345550 -0.024883 -0.031174 0.000315 0.000041 0.000774 11 H -0.030159 -0.002776 0.003034 0.000041 -0.000001 -0.000045 12 H -0.034308 0.002681 -0.003083 0.000582 0.000024 -0.000198 13 H -0.029010 0.000693 -0.006322 0.000774 -0.000045 0.002657 7 8 9 10 11 12 1 C -0.003083 0.163596 -0.019354 0.345550 -0.030159 -0.034308 2 H 0.000008 -0.025673 0.000102 -0.024883 -0.002776 0.002681 3 C -0.034308 0.163596 0.361927 -0.031174 0.003034 -0.003083 4 C 0.376337 -0.047957 -0.024883 0.000315 0.000041 0.000582 5 H -0.021755 -0.000664 -0.002776 0.000041 -0.000001 0.000024 6 H -0.020652 0.004546 0.000693 0.000774 -0.000045 -0.000198 7 H 0.496285 -0.002662 0.002681 0.000582 0.000024 0.002031 8 Br -0.002662 34.480504 -0.025673 -0.047957 -0.000664 -0.002662 9 H 0.002681 -0.025673 0.432770 0.000567 -0.000030 0.000008 10 C 0.000582 -0.047957 0.000567 5.108333 0.373583 0.376337 11 H 0.000024 -0.000664 -0.000030 0.373583 0.470754 -0.021755 12 H 0.002031 -0.002662 0.000008 0.376337 -0.021755 0.496285 13 H -0.000198 0.004546 0.000152 0.367616 -0.021307 -0.020652 13 1 C -0.029010 2 H 0.000693 3 C -0.006322 4 C 0.000774 5 H -0.000045 6 H 0.002657 7 H -0.000198 8 Br 0.004546 9 H 0.000152 10 C 0.367616 11 H -0.021307 12 H -0.020652 13 H 0.473460 Mulliken charges: 1 1 C -0.134338 2 H 0.273816 3 C -0.134338 4 C -0.469684 5 H 0.229301 6 H 0.227636 7 H 0.204709 8 Br 0.337124 9 H 0.273816 10 C -0.469684 11 H 0.229301 12 H 0.204709 13 H 0.227636 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139478 3 C 0.139478 4 C 0.191961 8 Br 0.337124 10 C 0.191961 Electronic spatial extent (au): = 650.9757 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9783 Y= 0.4554 Z= 0.0000 Tot= 2.0301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5314 YY= -35.8727 ZZ= -32.4125 XY= -1.8620 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2592 YY= -1.6005 ZZ= 1.8597 XY= -1.8620 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.8883 YYY= -13.5195 ZZZ= 0.0000 XYY= 2.6772 XXY= -6.9980 XXZ= -0.0000 XZZ= 0.1113 YZZ= -1.3437 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -206.6144 YYYY= -236.0811 ZZZZ= -278.4717 XXXY= 54.1873 XXXZ= -0.0000 YYYX= 58.2412 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -63.7425 XXZZ= -80.9655 YYZZ= -82.8413 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 17.0811 N-N= 3.523800070045D+02 E-N=-7.184508699389D+03 KE= 2.711015912125D+03 Symmetry A' KE= 2.258396883863D+03 Symmetry A" KE= 4.526190282620D+02 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057632879 -0.049100381 -0.006532617 2 1 -0.002239802 0.009068529 -0.018292940 3 6 -0.046589981 -0.049100381 0.034548480 4 6 0.007216151 0.006228708 -0.008409928 5 1 -0.010856423 -0.001880622 0.003691764 6 1 0.001849727 0.011517924 0.000702433 7 1 0.008226937 -0.007226154 0.008317097 8 35 -0.002624808 0.062783990 -0.006659145 9 1 -0.010844259 0.009068529 -0.014901357 10 6 -0.011013658 0.006228708 -0.001224359 11 1 0.010455581 -0.001880622 -0.004708701 12 1 -0.000339384 -0.007226154 0.011693648 13 1 -0.000872961 0.011517924 0.001775624 ------------------------------------------------------------------- Cartesian Forces: Max 0.062783990 RMS 0.021262420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060528421 RMS 0.012234296 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 0.00547 0.02020 0.02185 0.03371 Eigenvalues --- 0.05644 0.05644 0.05816 0.05816 0.10434 Eigenvalues --- 0.12118 0.14243 0.14455 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17281 Eigenvalues --- 0.19734 0.21110 0.21562 0.30704 0.30704 Eigenvalues --- 0.32128 0.32128 0.32238 0.32238 0.32247 Eigenvalues --- 0.32247 0.32322 0.32322 RFO step: Lambda=-4.46841260D-02 EMin= 5.47408589D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.04259989 RMS(Int)= 0.00537084 Iteration 2 RMS(Cart)= 0.01075236 RMS(Int)= 0.00041489 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00041476 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041476 ClnCor: largest displacement from symmetrization is 6.36D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10611 -0.01829 0.00000 -0.03413 -0.03413 2.07198 R2 3.35582 -0.06053 0.00000 -0.23921 -0.23962 3.11620 R3 3.59237 0.02932 0.00000 0.09816 0.09833 3.69070 R4 2.86581 -0.00732 0.00000 -0.01420 -0.01420 2.85161 R5 2.86581 -0.00732 0.00000 -0.01420 -0.01420 2.85161 R6 3.59237 0.02932 0.00000 0.09816 0.09833 3.69070 R7 2.10611 -0.01829 0.00000 -0.03413 -0.03413 2.07198 R8 2.10395 -0.01161 0.00000 -0.02159 -0.02159 2.08236 R9 2.10411 -0.01138 0.00000 -0.02117 -0.02117 2.08294 R10 2.10258 -0.01334 0.00000 -0.02475 -0.02475 2.07783 R11 2.10395 -0.01161 0.00000 -0.02159 -0.02159 2.08236 R12 2.10258 -0.01334 0.00000 -0.02475 -0.02475 2.07783 R13 2.10411 -0.01138 0.00000 -0.02117 -0.02117 2.08294 A1 1.94626 -0.00146 0.00000 0.00473 0.00486 1.95113 A2 2.02044 -0.00960 0.00000 -0.04568 -0.04693 1.97351 A3 2.11823 -0.00044 0.00000 -0.01113 -0.01207 2.10616 A4 2.01745 0.00109 0.00000 0.02199 0.02254 2.03999 A5 2.02545 0.00359 0.00000 0.01471 0.01411 2.03956 A6 2.01745 0.00109 0.00000 0.02199 0.02254 2.03999 A7 1.94626 -0.00146 0.00000 0.00473 0.00486 1.95113 A8 2.02545 0.00359 0.00000 0.01471 0.01411 2.03956 A9 2.11823 -0.00044 0.00000 -0.01113 -0.01207 2.10616 A10 2.02044 -0.00960 0.00000 -0.04568 -0.04693 1.97351 A11 1.91795 0.00072 0.00000 0.00297 0.00288 1.92082 A12 1.93421 -0.00515 0.00000 -0.01946 -0.01943 1.91478 A13 1.93481 0.00523 0.00000 0.01915 0.01914 1.95395 A14 1.89012 0.00095 0.00000 -0.00020 -0.00025 1.88987 A15 1.87870 -0.00129 0.00000 0.00021 0.00008 1.87878 A16 1.90666 -0.00044 0.00000 -0.00253 -0.00243 1.90423 A17 1.91795 0.00072 0.00000 0.00297 0.00288 1.92082 A18 1.93481 0.00523 0.00000 0.01915 0.01914 1.95395 A19 1.93421 -0.00515 0.00000 -0.01946 -0.01943 1.91478 A20 1.87870 -0.00129 0.00000 0.00021 0.00008 1.87878 A21 1.89012 0.00095 0.00000 -0.00020 -0.00025 1.88987 A22 1.90666 -0.00044 0.00000 -0.00253 -0.00243 1.90423 D1 2.51343 -0.00128 0.00000 0.01640 0.01643 2.52986 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -2.51343 0.00128 0.00000 -0.01640 -0.01643 -2.52986 D5 0.77656 -0.00553 0.00000 -0.04391 -0.04369 0.73287 D6 2.85113 -0.00341 0.00000 -0.02983 -0.02954 2.82159 D7 -1.31179 -0.00392 0.00000 -0.03325 -0.03306 -1.34485 D8 -3.05991 -0.00726 0.00000 -0.01789 -0.01755 -3.07746 D9 -0.98534 -0.00514 0.00000 -0.00381 -0.00339 -0.98874 D10 1.13493 -0.00565 0.00000 -0.00723 -0.00691 1.12801 D11 -1.83851 0.01039 0.00000 0.05509 0.05448 -1.78403 D12 0.23606 0.01250 0.00000 0.06917 0.06864 0.30469 D13 2.35632 0.01200 0.00000 0.06575 0.06512 2.42144 D14 3.05991 0.00726 0.00000 0.01789 0.01755 3.07746 D15 -1.13493 0.00565 0.00000 0.00723 0.00691 -1.12801 D16 0.98534 0.00514 0.00000 0.00381 0.00339 0.98874 D17 1.83851 -0.01039 0.00000 -0.05509 -0.05448 1.78403 D18 -2.35632 -0.01200 0.00000 -0.06575 -0.06512 -2.42144 D19 -0.23606 -0.01250 0.00000 -0.06917 -0.06864 -0.30469 D20 -0.77656 0.00553 0.00000 0.04391 0.04369 -0.73287 D21 1.31179 0.00392 0.00000 0.03325 0.03306 1.34485 D22 -2.85113 0.00341 0.00000 0.02983 0.02954 -2.82159 Item Value Threshold Converged? Maximum Force 0.060528 0.000450 NO RMS Force 0.012234 0.000300 NO Maximum Displacement 0.154087 0.001800 NO RMS Displacement 0.049818 0.001200 NO Predicted change in Energy=-2.279711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054933 -0.021292 -0.033530 2 1 0 0.049582 -0.011792 1.062860 3 6 0 1.589076 -0.021292 -0.638237 4 6 0 1.822467 -0.804486 -1.906792 5 1 0 2.863231 -0.674863 -2.244846 6 1 0 1.651148 -1.876912 -1.718382 7 1 0 1.163446 -0.472542 -2.721958 8 35 0 0.634789 1.673965 -0.810849 9 1 0 2.341079 -0.011792 0.159631 10 6 0 -0.981251 -0.804486 -0.801663 11 1 0 -1.972764 -0.674863 -0.338661 12 1 0 -1.055678 -0.472542 -1.847256 13 1 0 -0.727451 -1.876912 -0.780819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096445 0.000000 3 C 1.649020 2.294311 0.000000 4 C 2.691966 3.548284 1.509005 0.000000 5 H 3.633677 4.392858 2.152165 1.101940 0.000000 6 H 2.971524 3.712006 2.147997 1.102246 1.786401 7 H 2.942801 3.972132 2.174093 1.099541 1.777031 8 Br 1.953037 2.587476 1.953037 2.958782 3.541086 9 H 2.294311 2.463083 1.096445 2.273197 2.548296 10 C 1.509005 2.273197 2.691966 3.013659 4.108481 11 H 2.152165 2.548296 3.633677 4.108481 5.198113 12 H 2.174093 3.146850 2.942801 2.897835 3.944218 13 H 2.147997 2.735253 2.971524 2.986636 4.059715 6 7 8 9 10 6 H 0.000000 7 H 1.793676 0.000000 8 Br 3.803331 2.922209 0.000000 9 H 2.735253 3.146850 2.587476 0.000000 10 C 2.986636 2.897835 2.958782 3.548284 0.000000 11 H 4.059715 3.944218 3.541086 4.392858 1.101940 12 H 3.052174 2.385291 2.922209 3.972132 1.099541 13 H 2.556708 3.052174 3.803331 3.712006 1.102246 11 12 13 11 H 0.000000 12 H 1.777031 0.000000 13 H 1.786401 1.793676 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857368 -0.068818 0.824510 2 1 0 -1.442043 -0.902288 1.231542 3 6 0 -0.857368 -0.068818 -0.824510 4 6 0 -0.857368 1.277115 -1.506830 5 1 0 -0.791026 1.147076 -2.599057 6 1 0 -1.794972 1.809696 -1.278354 7 1 0 -0.005486 1.897258 -1.192646 8 35 0 0.818397 -0.640087 0.000000 9 1 0 -1.442043 -0.902288 -1.231542 10 6 0 -0.857368 1.277115 1.506830 11 1 0 -0.791026 1.147076 2.599057 12 1 0 -0.005486 1.897258 1.192646 13 1 0 -1.794972 1.809696 1.278354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420698 2.7063952 1.9616551 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 349.8901052488 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.35D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000443 Ang= -0.05 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.62255212 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056391803 -0.038327704 -0.015825705 2 1 -0.004837441 0.008345728 -0.006372448 3 6 -0.052023565 -0.038327704 0.026907937 4 6 0.010599292 0.009590870 -0.005598650 5 1 -0.004867767 -0.001355167 0.001220306 6 1 0.000700108 0.004141508 0.001595489 7 1 0.002255499 -0.003898062 0.003620681 8 35 -0.001627211 0.043005654 -0.004128240 9 1 -0.000811638 0.008345728 -0.007959282 10 6 -0.011568715 0.009590870 0.003139222 11 1 0.004391232 -0.001355167 -0.002429276 12 1 0.000821582 -0.003898062 0.004185882 13 1 0.000576822 0.004141508 0.001644084 ------------------------------------------------------------------- Cartesian Forces: Max 0.056391803 RMS 0.017951536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048405917 RMS 0.008715826 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.70D-02 DEPred=-2.28D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0525D+00 Trust test= 1.18D+00 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.00547 0.01821 0.02111 0.03544 Eigenvalues --- 0.05460 0.05601 0.05839 0.05839 0.06692 Eigenvalues --- 0.09680 0.14192 0.14558 0.15962 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.17482 Eigenvalues --- 0.18728 0.21543 0.22255 0.30704 0.30717 Eigenvalues --- 0.32128 0.32186 0.32232 0.32238 0.32247 Eigenvalues --- 0.32297 0.32322 0.37332 RFO step: Lambda=-8.17794293D-03 EMin= 5.45992032D-03 Quartic linear search produced a step of 1.52884. Iteration 1 RMS(Cart)= 0.10857055 RMS(Int)= 0.04174561 Iteration 2 RMS(Cart)= 0.06504200 RMS(Int)= 0.01352537 Iteration 3 RMS(Cart)= 0.02508506 RMS(Int)= 0.00533608 Iteration 4 RMS(Cart)= 0.00008812 RMS(Int)= 0.00533560 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00533560 ClnCor: largest displacement from symmetrization is 4.74D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07198 -0.00628 -0.05218 0.02994 -0.02224 2.04974 R2 3.11620 -0.04841 -0.36635 -0.15088 -0.52056 2.59564 R3 3.69070 0.01928 0.15033 0.01608 0.16753 3.85824 R4 2.85161 -0.00376 -0.02171 0.00303 -0.01868 2.83292 R5 2.85161 -0.00376 -0.02171 0.00303 -0.01868 2.83292 R6 3.69070 0.01928 0.15033 0.01608 0.16753 3.85824 R7 2.07198 -0.00628 -0.05218 0.02994 -0.02224 2.04974 R8 2.08236 -0.00513 -0.03300 0.01045 -0.02256 2.05981 R9 2.08294 -0.00387 -0.03237 0.01883 -0.01353 2.06941 R10 2.07783 -0.00521 -0.03784 0.01697 -0.02086 2.05697 R11 2.08236 -0.00513 -0.03300 0.01045 -0.02256 2.05981 R12 2.07783 -0.00521 -0.03784 0.01697 -0.02086 2.05697 R13 2.08294 -0.00387 -0.03237 0.01883 -0.01353 2.06941 A1 1.95113 -0.00118 0.00744 0.03256 0.03935 1.99048 A2 1.97351 -0.00469 -0.07175 -0.01538 -0.10455 1.86896 A3 2.10616 -0.00285 -0.01845 -0.03190 -0.06448 2.04168 A4 2.03999 0.00525 0.03445 0.06590 0.10264 2.14263 A5 2.03956 -0.00030 0.02157 -0.04180 -0.02627 2.01329 A6 2.03999 0.00525 0.03445 0.06590 0.10264 2.14263 A7 1.95113 -0.00118 0.00744 0.03256 0.03935 1.99048 A8 2.03956 -0.00030 0.02157 -0.04180 -0.02627 2.01329 A9 2.10616 -0.00285 -0.01845 -0.03190 -0.06448 2.04168 A10 1.97351 -0.00469 -0.07175 -0.01538 -0.10455 1.86896 A11 1.92082 0.00150 0.00440 0.01955 0.02356 1.94438 A12 1.91478 -0.00426 -0.02971 -0.01684 -0.04639 1.86838 A13 1.95395 0.00265 0.02926 -0.01136 0.01751 1.97146 A14 1.88987 0.00053 -0.00038 0.00391 0.00371 1.89358 A15 1.87878 -0.00053 0.00012 0.00768 0.00697 1.88575 A16 1.90423 0.00013 -0.00371 -0.00211 -0.00569 1.89855 A17 1.92082 0.00150 0.00440 0.01955 0.02356 1.94438 A18 1.95395 0.00265 0.02926 -0.01136 0.01751 1.97146 A19 1.91478 -0.00426 -0.02971 -0.01684 -0.04639 1.86838 A20 1.87878 -0.00053 0.00012 0.00768 0.00697 1.88575 A21 1.88987 0.00053 -0.00038 0.00391 0.00371 1.89358 A22 1.90423 0.00013 -0.00371 -0.00211 -0.00569 1.89855 D1 2.52986 0.00057 0.02512 0.08310 0.11242 2.64229 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.52986 -0.00057 -0.02512 -0.08310 -0.11242 -2.64229 D5 0.73287 -0.00606 -0.06680 -0.09130 -0.15334 0.57953 D6 2.82159 -0.00400 -0.04515 -0.07587 -0.11575 2.70584 D7 -1.34485 -0.00501 -0.05054 -0.09769 -0.14320 -1.48804 D8 -3.07746 -0.00446 -0.02683 0.02755 0.00254 -3.07491 D9 -0.98874 -0.00240 -0.00519 0.04298 0.04013 -0.94860 D10 1.12801 -0.00341 -0.01057 0.02116 0.01269 1.14070 D11 -1.78403 0.00888 0.08329 0.06585 0.14176 -1.64227 D12 0.30469 0.01094 0.10493 0.08128 0.17935 0.48404 D13 2.42144 0.00993 0.09955 0.05945 0.15190 2.57334 D14 3.07746 0.00446 0.02683 -0.02755 -0.00254 3.07491 D15 -1.12801 0.00341 0.01057 -0.02116 -0.01269 -1.14070 D16 0.98874 0.00240 0.00519 -0.04298 -0.04013 0.94860 D17 1.78403 -0.00888 -0.08329 -0.06585 -0.14176 1.64227 D18 -2.42144 -0.00993 -0.09955 -0.05945 -0.15190 -2.57334 D19 -0.30469 -0.01094 -0.10493 -0.08128 -0.17935 -0.48404 D20 -0.73287 0.00606 0.06680 0.09130 0.15334 -0.57953 D21 1.34485 0.00501 0.05054 0.09769 0.14320 1.48804 D22 -2.82159 0.00400 0.04515 0.07587 0.11575 -2.70584 Item Value Threshold Converged? Maximum Force 0.048406 0.000450 NO RMS Force 0.008716 0.000300 NO Maximum Displacement 0.262000 0.001800 NO RMS Displacement 0.085720 0.001200 NO Predicted change in Energy=-3.709076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172565 -0.104524 -0.110692 2 1 0 0.123425 -0.024100 0.969882 3 6 0 1.450432 -0.104524 -0.614384 4 6 0 1.818671 -0.795997 -1.892516 5 1 0 2.862963 -0.622375 -2.152162 6 1 0 1.675000 -1.869356 -1.729828 7 1 0 1.205196 -0.484214 -2.735886 8 35 0 0.627164 1.751320 -0.830193 9 1 0 2.223654 -0.024100 0.142043 10 6 0 -0.968734 -0.795997 -0.793816 11 1 0 -1.909329 -0.622375 -0.271087 12 1 0 -1.095702 -0.484214 -1.828951 13 1 0 -0.752698 -1.869356 -0.772913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084676 0.000000 3 C 1.373554 2.068166 0.000000 4 C 2.522438 3.415113 1.499118 0.000000 5 H 3.416726 4.196446 2.151320 1.090004 0.000000 6 H 2.827286 3.619501 2.099828 1.095083 1.773297 7 H 2.846425 3.887756 2.169119 1.088501 1.762957 8 Br 2.041691 2.578010 2.041691 3.006166 3.518640 9 H 2.068166 2.257494 1.084676 2.213428 2.455611 10 C 1.499118 2.213428 2.522438 2.996125 4.069048 11 H 2.151320 2.455611 3.416726 4.069048 5.129641 12 H 2.169119 3.087303 2.846425 2.931692 3.974240 13 H 2.099828 2.685125 2.827286 3.002923 4.065747 6 7 8 9 10 6 H 0.000000 7 H 1.775242 0.000000 8 Br 3.875125 2.993893 0.000000 9 H 2.685125 3.087303 2.578010 0.000000 10 C 3.002923 2.931692 3.006166 3.415113 0.000000 11 H 4.065747 3.974240 3.518640 4.196446 1.090004 12 H 3.099230 2.473189 2.993893 3.887756 1.088501 13 H 2.609483 3.099230 3.875125 3.619501 1.095083 11 12 13 11 H 0.000000 12 H 1.762957 0.000000 13 H 1.773297 1.775242 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938415 -0.029342 0.686777 2 1 0 -1.412707 -0.898958 1.128747 3 6 0 -0.938415 -0.029342 -0.686777 4 6 0 -0.938415 1.231281 -1.498063 5 1 0 -0.870799 1.017824 -2.564820 6 1 0 -1.890015 1.737535 -1.304742 7 1 0 -0.123948 1.904417 -1.236594 8 35 0 0.889054 -0.626997 0.000000 9 1 0 -1.412707 -0.898958 -1.128747 10 6 0 -0.938415 1.231281 1.498063 11 1 0 -0.870799 1.017824 2.564820 12 1 0 -0.123948 1.904417 1.236594 13 1 0 -1.890015 1.737535 1.304742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6196784 2.5433594 1.9117670 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 347.9587377583 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999763 0.000000 0.000000 -0.021775 Ang= -2.50 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.64019237 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.068023826 -0.015307635 0.027102904 2 1 -0.006283864 0.004535191 0.003501677 3 6 0.068221857 -0.015307635 -0.026600498 4 6 0.005752695 0.005066840 -0.002128754 5 1 0.001443616 0.000042110 0.000768171 6 1 0.000816001 -0.002749863 -0.000267531 7 1 -0.003273499 -0.001527237 -0.001364802 8 35 -0.000129631 0.019881188 -0.000328875 9 1 0.006983102 0.004535191 -0.001727709 10 6 -0.005658015 0.005066840 0.002368959 11 1 -0.000531219 0.000042110 0.001546583 12 1 0.001461864 -0.001527237 -0.003231321 13 1 -0.000779081 -0.002749863 0.000361196 ------------------------------------------------------------------- Cartesian Forces: Max 0.068221857 RMS 0.017475735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081009512 RMS 0.011420911 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.76D-02 DEPred=-3.71D-02 R= 4.76D-01 Trust test= 4.76D-01 RLast= 8.29D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.00547 0.02233 0.02360 0.03332 Eigenvalues --- 0.05402 0.05444 0.06011 0.06019 0.09323 Eigenvalues --- 0.10677 0.15211 0.15699 0.15896 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16153 0.17168 Eigenvalues --- 0.21649 0.22601 0.28413 0.30704 0.30857 Eigenvalues --- 0.32128 0.32187 0.32229 0.32238 0.32247 Eigenvalues --- 0.32297 0.32322 0.38227 RFO step: Lambda=-1.97778930D-02 EMin= 5.46539339D-03 Quartic linear search produced a step of -0.26036. Iteration 1 RMS(Cart)= 0.10141853 RMS(Int)= 0.00451186 Iteration 2 RMS(Cart)= 0.00555732 RMS(Int)= 0.00111563 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00111560 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111560 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04974 0.00411 0.00579 -0.00664 -0.00085 2.04889 R2 2.59564 0.08101 0.13553 0.09060 0.22620 2.82184 R3 3.85824 0.01071 -0.04362 0.11140 0.06776 3.92600 R4 2.83292 0.00333 0.00486 -0.00189 0.00298 2.83590 R5 2.83292 0.00333 0.00486 -0.00189 0.00298 2.83590 R6 3.85824 0.01071 -0.04362 0.11140 0.06776 3.92600 R7 2.04974 0.00411 0.00579 -0.00664 -0.00085 2.04889 R8 2.05981 0.00121 0.00587 -0.00919 -0.00332 2.05649 R9 2.06941 0.00255 0.00352 -0.00407 -0.00054 2.06887 R10 2.05697 0.00247 0.00543 -0.00710 -0.00167 2.05530 R11 2.05981 0.00121 0.00587 -0.00919 -0.00332 2.05649 R12 2.05697 0.00247 0.00543 -0.00710 -0.00167 2.05530 R13 2.06941 0.00255 0.00352 -0.00407 -0.00054 2.06887 A1 1.99048 0.00368 -0.01024 0.05857 0.04620 2.03668 A2 1.86896 -0.00245 0.02722 -0.10608 -0.07579 1.79317 A3 2.04168 -0.00690 0.01679 -0.04694 -0.03131 2.01036 A4 2.14263 0.00583 -0.02672 0.06634 0.03708 2.17971 A5 2.01329 0.00904 0.00684 -0.00301 0.00553 2.01883 A6 2.14263 0.00583 -0.02672 0.06634 0.03708 2.17971 A7 1.99048 0.00368 -0.01024 0.05857 0.04620 2.03668 A8 2.01329 0.00904 0.00684 -0.00301 0.00553 2.01883 A9 2.04168 -0.00690 0.01679 -0.04694 -0.03131 2.01036 A10 1.86896 -0.00245 0.02722 -0.10608 -0.07579 1.79317 A11 1.94438 -0.00119 -0.00613 0.00587 -0.00027 1.94411 A12 1.86838 0.00113 0.01208 -0.02021 -0.00817 1.86022 A13 1.97146 0.00041 -0.00456 0.01485 0.01034 1.98180 A14 1.89358 -0.00060 -0.00097 -0.00540 -0.00647 1.88711 A15 1.88575 0.00135 -0.00182 0.01424 0.01249 1.89824 A16 1.89855 -0.00118 0.00148 -0.01091 -0.00940 1.88915 A17 1.94438 -0.00119 -0.00613 0.00587 -0.00027 1.94411 A18 1.97146 0.00041 -0.00456 0.01485 0.01034 1.98180 A19 1.86838 0.00113 0.01208 -0.02021 -0.00817 1.86022 A20 1.88575 0.00135 -0.00182 0.01424 0.01249 1.89824 A21 1.89358 -0.00060 -0.00097 -0.00540 -0.00647 1.88711 A22 1.89855 -0.00118 0.00148 -0.01091 -0.00940 1.88915 D1 2.64229 0.00354 -0.02927 0.15298 0.12641 2.76869 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.64229 -0.00354 0.02927 -0.15298 -0.12641 -2.76869 D5 0.57953 -0.00262 0.03992 -0.11401 -0.07415 0.50539 D6 2.70584 -0.00144 0.03014 -0.08031 -0.05028 2.65556 D7 -1.48804 -0.00191 0.03728 -0.09839 -0.06124 -1.54928 D8 -3.07491 0.00394 -0.00066 0.07210 0.07078 -3.00414 D9 -0.94860 0.00512 -0.01045 0.10581 0.09464 -0.85396 D10 1.14070 0.00465 -0.00330 0.08773 0.08368 1.22438 D11 -1.64227 -0.00122 -0.03691 0.09345 0.05739 -1.58487 D12 0.48404 -0.00004 -0.04670 0.12715 0.08126 0.56530 D13 2.57334 -0.00051 -0.03955 0.10908 0.07030 2.64364 D14 3.07491 -0.00394 0.00066 -0.07210 -0.07078 3.00414 D15 -1.14070 -0.00465 0.00330 -0.08773 -0.08368 -1.22438 D16 0.94860 -0.00512 0.01045 -0.10581 -0.09464 0.85396 D17 1.64227 0.00122 0.03691 -0.09345 -0.05739 1.58487 D18 -2.57334 0.00051 0.03955 -0.10908 -0.07030 -2.64364 D19 -0.48404 0.00004 0.04670 -0.12715 -0.08126 -0.56530 D20 -0.57953 0.00262 -0.03992 0.11401 0.07415 -0.50539 D21 1.48804 0.00191 -0.03728 0.09839 0.06124 1.54928 D22 -2.70584 0.00144 -0.03014 0.08031 0.05028 -2.65556 Item Value Threshold Converged? Maximum Force 0.081010 0.000450 NO RMS Force 0.011421 0.000300 NO Maximum Displacement 0.335554 0.001800 NO RMS Displacement 0.105707 0.001200 NO Predicted change in Energy=-1.416697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117435 -0.159639 -0.087349 2 1 0 0.014709 -0.000432 0.980192 3 6 0 1.506662 -0.159639 -0.634934 4 6 0 1.917592 -0.790419 -1.933140 5 1 0 2.946948 -0.543821 -2.185925 6 1 0 1.852567 -1.873679 -1.788569 7 1 0 1.277457 -0.519587 -2.769674 8 35 0 0.645775 1.725345 -0.782978 9 1 0 2.310166 -0.000432 0.075401 10 6 0 -1.068769 -0.790419 -0.756018 11 1 0 -1.993763 -0.543821 -0.238465 12 1 0 -1.171583 -0.519587 -1.804346 13 1 0 -0.922589 -1.873679 -0.694697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084224 0.000000 3 C 1.493252 2.204519 0.000000 4 C 2.654316 3.568269 1.500695 0.000000 5 H 3.543693 4.349436 2.151184 1.088248 0.000000 6 H 2.973678 3.814814 2.094864 1.094797 1.767508 7 H 2.944500 3.990682 2.176973 1.087617 1.768770 8 Br 2.077548 2.546629 2.077548 3.044579 3.523176 9 H 2.204519 2.467340 1.084224 2.193725 2.411298 10 C 1.500695 2.193725 2.654316 3.209980 4.269828 11 H 2.151184 2.411298 3.543693 4.269828 5.310671 12 H 2.176973 3.070906 2.944500 3.103698 4.136241 13 H 2.094864 2.681946 2.973678 3.282349 4.354951 6 7 8 9 10 6 H 0.000000 7 H 1.768299 0.000000 8 Br 3.926898 3.063610 0.000000 9 H 2.681946 3.070906 2.546629 0.000000 10 C 3.282349 3.103698 3.044579 3.568269 0.000000 11 H 4.354951 4.136241 3.523176 4.349436 1.088248 12 H 3.313502 2.632424 3.063610 3.990682 1.087617 13 H 2.982959 3.313502 3.926898 3.814814 1.094797 11 12 13 11 H 0.000000 12 H 1.768770 0.000000 13 H 1.767508 1.768299 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953549 -0.030741 0.746626 2 1 0 -1.306455 -0.932842 1.233670 3 6 0 -0.953549 -0.030741 -0.746626 4 6 0 -0.953549 1.200233 -1.604990 5 1 0 -0.814703 0.951675 -2.655335 6 1 0 -1.940481 1.660298 -1.491480 7 1 0 -0.201892 1.931348 -1.316212 8 35 0 0.897493 -0.607282 0.000000 9 1 0 -1.306455 -0.932842 -1.233670 10 6 0 -0.953549 1.200233 1.604990 11 1 0 -0.814703 0.951675 2.655335 12 1 0 -0.201892 1.931348 1.316212 13 1 0 -1.940481 1.660298 1.491480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1489608 2.5675012 1.8314520 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 341.6066237680 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.40D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999939 0.000000 0.000000 -0.011062 Ang= -1.27 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.64895810 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007259387 -0.003195453 -0.006103018 2 1 0.004275074 -0.001190947 0.003660451 3 6 -0.009471211 -0.003195453 0.000491613 4 6 -0.004265330 0.002331358 0.002731218 5 1 0.002216128 0.001602333 0.000872584 6 1 0.000782015 -0.003814177 -0.000218129 7 1 -0.003625925 -0.000611380 -0.001890628 8 35 -0.001139662 0.009756531 -0.002891327 9 1 -0.000627697 -0.001190947 0.005592956 10 6 0.004981748 0.002331358 -0.000913664 11 1 -0.001024721 0.001602333 0.002150017 12 1 0.001360724 -0.000611380 -0.003856195 13 1 -0.000720528 -0.003814177 0.000374123 ------------------------------------------------------------------- Cartesian Forces: Max 0.009756531 RMS 0.003632508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018017913 RMS 0.003342829 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.77D-03 DEPred=-1.42D-02 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 8.4853D-01 1.3714D+00 Trust test= 6.19D-01 RLast= 4.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00547 0.02086 0.02349 0.03190 Eigenvalues --- 0.05287 0.05351 0.06074 0.06082 0.10186 Eigenvalues --- 0.10504 0.15579 0.15837 0.15922 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16194 0.16680 Eigenvalues --- 0.21450 0.22238 0.30429 0.30704 0.32124 Eigenvalues --- 0.32128 0.32220 0.32238 0.32247 0.32295 Eigenvalues --- 0.32322 0.37712 0.41662 RFO step: Lambda=-1.79591157D-03 EMin= 5.39987139D-03 Quartic linear search produced a step of -0.20761. Iteration 1 RMS(Cart)= 0.04409220 RMS(Int)= 0.00080569 Iteration 2 RMS(Cart)= 0.00104799 RMS(Int)= 0.00011580 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00011580 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04889 0.00302 0.00018 0.01142 0.01160 2.06049 R2 2.82184 -0.01802 -0.04696 0.01615 -0.03091 2.79092 R3 3.92600 0.00523 -0.01407 0.03186 0.01783 3.94382 R4 2.83590 -0.00243 -0.00062 -0.00348 -0.00410 2.83180 R5 2.83590 -0.00243 -0.00062 -0.00348 -0.00410 2.83180 R6 3.92600 0.00523 -0.01407 0.03186 0.01783 3.94382 R7 2.04889 0.00302 0.00018 0.01142 0.01160 2.06049 R8 2.05649 0.00226 0.00069 0.00705 0.00774 2.06423 R9 2.06887 0.00370 0.00011 0.01152 0.01163 2.08049 R10 2.05530 0.00344 0.00035 0.01089 0.01123 2.06653 R11 2.05649 0.00226 0.00069 0.00705 0.00774 2.06423 R12 2.05530 0.00344 0.00035 0.01089 0.01123 2.06653 R13 2.06887 0.00370 0.00011 0.01152 0.01163 2.08049 A1 2.03668 -0.00184 -0.00959 -0.01434 -0.02383 2.01285 A2 1.79317 -0.00052 0.01573 0.01258 0.02803 1.82120 A3 2.01036 0.00548 0.00650 0.01819 0.02450 2.03486 A4 2.17971 -0.00421 -0.00770 -0.01418 -0.02171 2.15800 A5 2.01883 -0.00279 -0.00115 0.00458 0.00343 2.02225 A6 2.17971 -0.00421 -0.00770 -0.01418 -0.02171 2.15800 A7 2.03668 -0.00184 -0.00959 -0.01434 -0.02383 2.01285 A8 2.01883 -0.00279 -0.00115 0.00458 0.00343 2.02225 A9 2.01036 0.00548 0.00650 0.01819 0.02450 2.03486 A10 1.79317 -0.00052 0.01573 0.01258 0.02803 1.82120 A11 1.94411 -0.00250 0.00006 -0.01326 -0.01319 1.93093 A12 1.86022 0.00171 0.00170 0.00904 0.01076 1.87097 A13 1.98180 -0.00037 -0.00215 -0.00117 -0.00332 1.97848 A14 1.88711 0.00012 0.00134 -0.00174 -0.00035 1.88677 A15 1.89824 0.00184 -0.00259 0.01254 0.00994 1.90819 A16 1.88915 -0.00076 0.00195 -0.00557 -0.00362 1.88552 A17 1.94411 -0.00250 0.00006 -0.01326 -0.01319 1.93093 A18 1.98180 -0.00037 -0.00215 -0.00117 -0.00332 1.97848 A19 1.86022 0.00171 0.00170 0.00904 0.01076 1.87097 A20 1.89824 0.00184 -0.00259 0.01254 0.00994 1.90819 A21 1.88711 0.00012 0.00134 -0.00174 -0.00035 1.88677 A22 1.88915 -0.00076 0.00195 -0.00557 -0.00362 1.88552 D1 2.76869 -0.00061 -0.02624 -0.02907 -0.05506 2.71363 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -2.76869 0.00061 0.02624 0.02907 0.05506 -2.71363 D5 0.50539 0.00169 0.01539 0.08649 0.10202 0.60741 D6 2.65556 0.00190 0.01044 0.09193 0.10252 2.75808 D7 -1.54928 0.00188 0.01271 0.09036 0.10324 -1.44605 D8 -3.00414 -0.00026 -0.01469 0.05177 0.03707 -2.96706 D9 -0.85396 -0.00005 -0.01965 0.05721 0.03757 -0.81639 D10 1.22438 -0.00007 -0.01737 0.05564 0.03829 1.26267 D11 -1.58487 0.00017 -0.01192 0.05046 0.03837 -1.54651 D12 0.56530 0.00038 -0.01687 0.05590 0.03886 0.60416 D13 2.64364 0.00036 -0.01459 0.05433 0.03958 2.68322 D14 3.00414 0.00026 0.01469 -0.05177 -0.03707 2.96706 D15 -1.22438 0.00007 0.01737 -0.05564 -0.03829 -1.26267 D16 0.85396 0.00005 0.01965 -0.05721 -0.03757 0.81639 D17 1.58487 -0.00017 0.01192 -0.05046 -0.03837 1.54651 D18 -2.64364 -0.00036 0.01459 -0.05433 -0.03958 -2.68322 D19 -0.56530 -0.00038 0.01687 -0.05590 -0.03886 -0.60416 D20 -0.50539 -0.00169 -0.01539 -0.08649 -0.10202 -0.60741 D21 1.54928 -0.00188 -0.01271 -0.09036 -0.10324 1.44605 D22 -2.65556 -0.00190 -0.01044 -0.09193 -0.10252 -2.75808 Item Value Threshold Converged? Maximum Force 0.018018 0.000450 NO RMS Force 0.003343 0.000300 NO Maximum Displacement 0.145306 0.001800 NO RMS Displacement 0.044465 0.001200 NO Predicted change in Energy=-1.433363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126136 -0.143271 -0.087581 2 1 0 0.051127 -0.028539 0.994131 3 6 0 1.500143 -0.143271 -0.629168 4 6 0 1.881264 -0.789620 -1.926304 5 1 0 2.900101 -0.514837 -2.208575 6 1 0 1.852005 -1.878775 -1.768270 7 1 0 1.200565 -0.548293 -2.747453 8 35 0 0.649267 1.756859 -0.774118 9 1 0 2.293054 -0.028539 0.110439 10 6 0 -1.037547 -0.789620 -0.775808 11 1 0 -1.974970 -0.514837 -0.286988 12 1 0 -1.100209 -0.548293 -1.840567 13 1 0 -0.908328 -1.878775 -0.680241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090362 0.000000 3 C 1.476893 2.178970 0.000000 4 C 2.622812 3.529530 1.498526 0.000000 5 H 3.511632 4.313985 2.143005 1.092342 0.000000 6 H 2.969059 3.781190 2.105549 1.100950 1.775585 7 H 2.897130 3.948519 2.177366 1.093561 1.783237 8 Br 2.086982 2.583045 2.086982 3.054488 3.504928 9 H 2.178970 2.409803 1.090362 2.212948 2.445980 10 C 1.498526 2.212948 2.622812 3.137371 4.199214 11 H 2.143005 2.445980 3.511632 4.199214 5.240115 12 H 2.177366 3.103422 2.897130 2.992452 4.017341 13 H 2.105549 2.673472 2.969059 3.243571 4.324380 6 7 8 9 10 6 H 0.000000 7 H 1.775769 0.000000 8 Br 3.956356 3.084105 0.000000 9 H 2.673472 3.103422 2.583045 0.000000 10 C 3.243571 2.992452 3.054488 3.529530 0.000000 11 H 4.324380 4.017341 3.504928 4.313985 1.092342 12 H 3.238977 2.473055 3.084105 3.948519 1.093561 13 H 2.967026 3.238977 3.956356 3.781190 1.100950 11 12 13 11 H 0.000000 12 H 1.783237 0.000000 13 H 1.775585 1.775769 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954948 -0.022200 0.738446 2 1 0 -1.363968 -0.918868 1.204901 3 6 0 -0.954948 -0.022200 -0.738446 4 6 0 -0.954948 1.225311 -1.568686 5 1 0 -0.777437 0.987997 -2.620058 6 1 0 -1.957134 1.673039 -1.483513 7 1 0 -0.223402 1.967192 -1.236528 8 35 0 0.901790 -0.624459 0.000000 9 1 0 -1.363968 -0.918868 -1.204901 10 6 0 -0.954948 1.225311 1.568686 11 1 0 -0.777437 0.987997 2.620058 12 1 0 -0.223402 1.967192 1.236528 13 1 0 -1.957134 1.673039 1.483513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2788386 2.5094985 1.8302267 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 341.1824030047 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.000000 0.000000 0.004588 Ang= 0.53 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65059022 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004194816 -0.006378949 -0.000901696 2 1 0.000276583 0.001034765 -0.001075325 3 6 -0.003681875 -0.006378949 0.002203028 4 6 -0.000544015 0.003506519 -0.000513691 5 1 -0.000398507 -0.000042340 -0.000394669 6 1 0.000900365 0.000432174 0.000599615 7 1 -0.000098647 -0.001028003 0.000972768 8 35 -0.000268817 0.004951671 -0.000681989 9 1 -0.000935914 0.001034765 -0.000597400 10 6 0.000047201 0.003506519 -0.000746729 11 1 0.000022038 -0.000042340 -0.000560434 12 1 0.000735857 -0.001028003 0.000643835 13 1 -0.000249084 0.000432174 0.001052688 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378949 RMS 0.002153994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005144894 RMS 0.001089987 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.63D-03 DEPred=-1.43D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.4270D+00 9.2492D-01 Trust test= 1.14D+00 RLast= 3.08D-01 DXMaxT set to 9.25D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00547 0.02132 0.02841 0.03287 Eigenvalues --- 0.05307 0.05408 0.06063 0.06067 0.09846 Eigenvalues --- 0.10572 0.15040 0.15421 0.15928 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.16244 0.16956 Eigenvalues --- 0.21489 0.23300 0.30344 0.30704 0.32128 Eigenvalues --- 0.32140 0.32225 0.32238 0.32247 0.32315 Eigenvalues --- 0.32322 0.35209 0.39831 RFO step: Lambda=-1.59227093D-03 EMin= 4.30111518D-03 Quartic linear search produced a step of 0.12926. Iteration 1 RMS(Cart)= 0.06252067 RMS(Int)= 0.00283778 Iteration 2 RMS(Cart)= 0.00310567 RMS(Int)= 0.00014774 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00014766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014766 ClnCor: largest displacement from symmetrization is 5.73D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 -0.00098 0.00150 -0.00243 -0.00093 2.05956 R2 2.79092 -0.00514 -0.00400 -0.02148 -0.02560 2.76532 R3 3.94382 0.00229 0.00230 0.03568 0.03803 3.98185 R4 2.83180 -0.00185 -0.00053 -0.00808 -0.00861 2.82320 R5 2.83180 -0.00185 -0.00053 -0.00808 -0.00861 2.82320 R6 3.94382 0.00229 0.00230 0.03568 0.03803 3.98185 R7 2.06049 -0.00098 0.00150 -0.00243 -0.00093 2.05956 R8 2.06423 -0.00028 0.00100 -0.00116 -0.00016 2.06407 R9 2.08049 -0.00037 0.00150 0.00031 0.00181 2.08230 R10 2.06653 -0.00090 0.00145 -0.00217 -0.00072 2.06581 R11 2.06423 -0.00028 0.00100 -0.00116 -0.00016 2.06407 R12 2.06653 -0.00090 0.00145 -0.00217 -0.00072 2.06581 R13 2.08049 -0.00037 0.00150 0.00031 0.00181 2.08230 A1 2.01285 -0.00020 -0.00308 0.00895 0.00560 2.01845 A2 1.82120 -0.00035 0.00362 -0.02578 -0.02241 1.79879 A3 2.03486 0.00053 0.00317 0.00001 0.00268 2.03755 A4 2.15800 0.00002 -0.00281 0.00863 0.00566 2.16367 A5 2.02225 -0.00135 0.00044 -0.01505 -0.01454 2.00772 A6 2.15800 0.00002 -0.00281 0.00863 0.00566 2.16367 A7 2.01285 -0.00020 -0.00308 0.00895 0.00560 2.01845 A8 2.02225 -0.00135 0.00044 -0.01505 -0.01454 2.00772 A9 2.03486 0.00053 0.00317 0.00001 0.00268 2.03755 A10 1.82120 -0.00035 0.00362 -0.02578 -0.02241 1.79879 A11 1.93093 0.00070 -0.00170 0.00352 0.00180 1.93272 A12 1.87097 -0.00076 0.00139 -0.00762 -0.00623 1.86474 A13 1.97848 -0.00003 -0.00043 0.00228 0.00183 1.98032 A14 1.88677 -0.00020 -0.00004 -0.00428 -0.00432 1.88244 A15 1.90819 0.00000 0.00129 0.00735 0.00861 1.91679 A16 1.88552 0.00026 -0.00047 -0.00210 -0.00257 1.88296 A17 1.93093 0.00070 -0.00170 0.00352 0.00180 1.93272 A18 1.97848 -0.00003 -0.00043 0.00228 0.00183 1.98032 A19 1.87097 -0.00076 0.00139 -0.00762 -0.00623 1.86474 A20 1.90819 0.00000 0.00129 0.00735 0.00861 1.91679 A21 1.88677 -0.00020 -0.00004 -0.00428 -0.00432 1.88244 A22 1.88552 0.00026 -0.00047 -0.00210 -0.00257 1.88296 D1 2.71363 0.00106 -0.00712 0.04612 0.03922 2.75285 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.71363 -0.00106 0.00712 -0.04612 -0.03922 -2.75285 D5 0.60741 -0.00047 0.01319 0.05052 0.06380 0.67121 D6 2.75808 0.00004 0.01325 0.06453 0.07789 2.83597 D7 -1.44605 -0.00016 0.01334 0.05821 0.07165 -1.37440 D8 -2.96706 0.00043 0.00479 0.09920 0.10407 -2.86300 D9 -0.81639 0.00095 0.00486 0.11321 0.11816 -0.69824 D10 1.26267 0.00074 0.00495 0.10688 0.11192 1.37458 D11 -1.54651 0.00079 0.00496 0.10154 0.10631 -1.44020 D12 0.60416 0.00130 0.00502 0.11555 0.12040 0.72456 D13 2.68322 0.00110 0.00512 0.10922 0.11416 2.79738 D14 2.96706 -0.00043 -0.00479 -0.09920 -0.10407 2.86300 D15 -1.26267 -0.00074 -0.00495 -0.10688 -0.11192 -1.37458 D16 0.81639 -0.00095 -0.00486 -0.11321 -0.11816 0.69824 D17 1.54651 -0.00079 -0.00496 -0.10154 -0.10631 1.44020 D18 -2.68322 -0.00110 -0.00512 -0.10922 -0.11416 -2.79738 D19 -0.60416 -0.00130 -0.00502 -0.11555 -0.12040 -0.72456 D20 -0.60741 0.00047 -0.01319 -0.05052 -0.06380 -0.67121 D21 1.44605 0.00016 -0.01334 -0.05821 -0.07165 1.37440 D22 -2.75808 -0.00004 -0.01325 -0.06453 -0.07789 -2.83597 Item Value Threshold Converged? Maximum Force 0.005145 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.183631 0.001800 NO RMS Displacement 0.062477 0.001200 NO Predicted change in Energy=-9.622752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134741 -0.172588 -0.084221 2 1 0 0.053351 -0.050625 0.995740 3 6 0 1.496144 -0.172588 -0.620840 4 6 0 1.876915 -0.780904 -1.931150 5 1 0 2.857978 -0.424232 -2.252596 6 1 0 1.949178 -1.868456 -1.769256 7 1 0 1.142030 -0.607237 -2.721610 8 35 0 0.661453 1.758270 -0.743203 9 1 0 2.292526 -0.050625 0.113134 10 6 0 -1.037675 -0.780904 -0.782318 11 1 0 -1.974212 -0.424232 -0.347911 12 1 0 -1.039783 -0.607237 -1.861613 13 1 0 -0.980040 -1.868456 -0.614659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089870 0.000000 3 C 1.463345 2.170221 0.000000 4 C 2.610817 3.524965 1.493970 0.000000 5 H 3.490156 4.307807 2.140220 1.092257 0.000000 6 H 3.001249 3.813644 2.097634 1.101908 1.773504 7 H 2.856461 3.913276 2.174293 1.093181 1.788279 8 Br 2.107106 2.581824 2.107106 3.055482 3.444750 9 H 2.170221 2.406844 1.089870 2.210235 2.460893 10 C 1.493970 2.210235 2.610817 3.132835 4.179120 11 H 2.140220 2.460893 3.490156 4.179120 5.194024 12 H 2.174293 3.109539 2.856461 2.922691 3.921594 13 H 2.097634 2.639278 3.001249 3.328379 4.415767 6 7 8 9 10 6 H 0.000000 7 H 1.774581 0.000000 8 Br 3.982984 3.121005 0.000000 9 H 2.639278 3.109539 2.581824 0.000000 10 C 3.328379 2.922691 3.055482 3.524965 0.000000 11 H 4.415767 3.921594 3.444750 4.307807 1.092257 12 H 3.245472 2.345186 3.121005 3.913276 1.093181 13 H 3.148557 3.245472 3.982984 3.813644 1.101908 11 12 13 11 H 0.000000 12 H 1.788279 0.000000 13 H 1.773504 1.774581 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972055 -0.029729 0.731672 2 1 0 -1.344441 -0.938903 1.203422 3 6 0 -0.972055 -0.029729 -0.731672 4 6 0 -0.972055 1.209282 -1.566417 5 1 0 -0.691137 0.981279 -2.597012 6 1 0 -2.006463 1.588938 -1.574279 7 1 0 -0.327396 1.999447 -1.172593 8 35 0 0.916234 -0.611890 0.000000 9 1 0 -1.344441 -0.938903 -1.203422 10 6 0 -0.972055 1.209282 1.566417 11 1 0 -0.691137 0.981279 2.597012 12 1 0 -0.327396 1.999447 1.172593 13 1 0 -2.006463 1.588938 1.574279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2892821 2.4922021 1.8245128 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 340.4703371465 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 -0.000000 0.000000 -0.009149 Ang= -1.05 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65175287 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001864421 -0.001507880 0.001091534 2 1 0.000183302 -0.000289395 -0.000564843 3 6 0.002107766 -0.001507880 -0.000474167 4 6 -0.000534778 0.001279784 -0.000513486 5 1 -0.000285925 -0.000158199 -0.000606921 6 1 0.000954312 0.000576846 0.000415694 7 1 0.000647454 -0.000365513 0.000721618 8 35 -0.000128840 0.000928712 -0.000326867 9 1 -0.000519408 -0.000289395 -0.000287859 10 6 0.000040588 0.001279784 -0.000740275 11 1 -0.000205089 -0.000158199 -0.000638783 12 1 0.000019053 -0.000365513 0.000969312 13 1 -0.000414014 0.000576846 0.000955042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107766 RMS 0.000817219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002615181 RMS 0.000656383 Search for a local minimum. Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.16D-03 DEPred=-9.62D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 1.5555D+00 1.3127D+00 Trust test= 1.21D+00 RLast= 4.38D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00547 0.02113 0.02817 0.03240 Eigenvalues --- 0.05277 0.05371 0.06108 0.06125 0.10025 Eigenvalues --- 0.10593 0.14771 0.15521 0.15939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.16342 0.16919 Eigenvalues --- 0.21512 0.23337 0.30253 0.30704 0.32128 Eigenvalues --- 0.32157 0.32226 0.32238 0.32247 0.32272 Eigenvalues --- 0.32322 0.39111 0.41009 RFO step: Lambda=-4.24465387D-04 EMin= 2.74094224D-03 Quartic linear search produced a step of 0.65865. Iteration 1 RMS(Cart)= 0.07124745 RMS(Int)= 0.00353039 Iteration 2 RMS(Cart)= 0.00383534 RMS(Int)= 0.00012403 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00012386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012386 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 -0.00061 -0.00061 -0.00148 -0.00209 2.05747 R2 2.76532 0.00262 -0.01686 0.01658 -0.00041 2.76491 R3 3.98185 0.00041 0.02505 0.00120 0.02630 4.00815 R4 2.82320 -0.00036 -0.00567 -0.00041 -0.00608 2.81711 R5 2.82320 -0.00036 -0.00567 -0.00041 -0.00608 2.81711 R6 3.98185 0.00041 0.02505 0.00120 0.02630 4.00815 R7 2.05956 -0.00061 -0.00061 -0.00148 -0.00209 2.05747 R8 2.06407 -0.00013 -0.00011 0.00010 -0.00000 2.06407 R9 2.08230 -0.00045 0.00119 -0.00103 0.00016 2.08246 R10 2.06581 -0.00101 -0.00047 -0.00327 -0.00374 2.06207 R11 2.06407 -0.00013 -0.00011 0.00010 -0.00000 2.06407 R12 2.06581 -0.00101 -0.00047 -0.00327 -0.00374 2.06207 R13 2.08230 -0.00045 0.00119 -0.00103 0.00016 2.08246 A1 2.01845 -0.00079 0.00369 -0.00828 -0.00483 2.01361 A2 1.79879 0.00047 -0.01476 0.00622 -0.00875 1.79004 A3 2.03755 -0.00055 0.00177 -0.00133 0.00007 2.03762 A4 2.16367 0.00155 0.00373 0.00842 0.01206 2.17572 A5 2.00772 -0.00054 -0.00957 -0.00175 -0.01120 1.99652 A6 2.16367 0.00155 0.00373 0.00842 0.01206 2.17572 A7 2.01845 -0.00079 0.00369 -0.00828 -0.00483 2.01361 A8 2.00772 -0.00054 -0.00957 -0.00175 -0.01120 1.99652 A9 2.03755 -0.00055 0.00177 -0.00133 0.00007 2.03762 A10 1.79879 0.00047 -0.01476 0.00622 -0.00875 1.79004 A11 1.93272 0.00082 0.00118 0.00379 0.00494 1.93767 A12 1.86474 -0.00049 -0.00411 -0.00223 -0.00634 1.85840 A13 1.98032 0.00011 0.00121 0.00247 0.00365 1.98396 A14 1.88244 -0.00040 -0.00285 -0.00602 -0.00887 1.87357 A15 1.91679 -0.00044 0.00567 -0.00356 0.00206 1.91885 A16 1.88296 0.00036 -0.00169 0.00519 0.00350 1.88646 A17 1.93272 0.00082 0.00118 0.00379 0.00494 1.93767 A18 1.98032 0.00011 0.00121 0.00247 0.00365 1.98396 A19 1.86474 -0.00049 -0.00411 -0.00223 -0.00634 1.85840 A20 1.91679 -0.00044 0.00567 -0.00356 0.00206 1.91885 A21 1.88244 -0.00040 -0.00285 -0.00602 -0.00887 1.87357 A22 1.88296 0.00036 -0.00169 0.00519 0.00350 1.88646 D1 2.75285 0.00046 0.02583 -0.00408 0.02180 2.77465 D2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.75285 -0.00046 -0.02583 0.00408 -0.02180 -2.77465 D5 0.67121 -0.00004 0.04202 0.05187 0.09392 0.76513 D6 2.83597 0.00009 0.05130 0.05196 0.10332 2.93929 D7 -1.37440 0.00028 0.04719 0.05834 0.10557 -1.26883 D8 -2.86300 0.00038 0.06854 0.04637 0.11505 -2.74795 D9 -0.69824 0.00051 0.07782 0.04647 0.12445 -0.57379 D10 1.37458 0.00070 0.07371 0.05285 0.12670 1.50128 D11 -1.44020 0.00023 0.07002 0.04578 0.11561 -1.32459 D12 0.72456 0.00037 0.07930 0.04588 0.12501 0.84957 D13 2.79738 0.00055 0.07519 0.05225 0.12726 2.92464 D14 2.86300 -0.00038 -0.06854 -0.04637 -0.11505 2.74795 D15 -1.37458 -0.00070 -0.07371 -0.05285 -0.12670 -1.50128 D16 0.69824 -0.00051 -0.07782 -0.04647 -0.12445 0.57379 D17 1.44020 -0.00023 -0.07002 -0.04578 -0.11561 1.32459 D18 -2.79738 -0.00055 -0.07519 -0.05225 -0.12726 -2.92464 D19 -0.72456 -0.00037 -0.07930 -0.04588 -0.12501 -0.84957 D20 -0.67121 0.00004 -0.04202 -0.05187 -0.09392 -0.76513 D21 1.37440 -0.00028 -0.04719 -0.05834 -0.10557 1.26883 D22 -2.83597 -0.00009 -0.05130 -0.05196 -0.10332 -2.93929 Item Value Threshold Converged? Maximum Force 0.002615 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.243983 0.001800 NO RMS Displacement 0.071202 0.001200 NO Predicted change in Energy=-4.904717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135153 -0.200472 -0.083471 2 1 0 0.059471 -0.087009 0.996716 3 6 0 1.496355 -0.200472 -0.620011 4 6 0 1.886771 -0.769469 -1.941435 5 1 0 2.817325 -0.324117 -2.300259 6 1 0 2.078289 -1.841960 -1.775689 7 1 0 1.111859 -0.677651 -2.704191 8 35 0 0.672235 1.751546 -0.715848 9 1 0 2.288718 -0.087009 0.118023 10 6 0 -1.051898 -0.769469 -0.783112 11 1 0 -1.977015 -0.324117 -0.410493 12 1 0 -1.005841 -0.677651 -1.869466 13 1 0 -1.078815 -1.841960 -0.531267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088764 0.000000 3 C 1.463128 2.165944 0.000000 4 C 2.616094 3.526685 1.490753 0.000000 5 H 3.481879 4.304884 2.140908 1.092257 0.000000 6 H 3.055137 3.852494 2.090149 1.101993 1.767822 7 H 2.837221 3.892697 2.172405 1.091199 1.787950 8 Br 2.121022 2.586241 2.121022 3.054943 3.379371 9 H 2.165944 2.396172 1.088764 2.206509 2.486712 10 C 1.490753 2.206509 2.616094 3.158715 4.179828 11 H 2.140908 2.486712 3.481879 4.179828 5.153340 12 H 2.172405 3.114281 2.837221 2.894964 3.863570 13 H 2.090149 2.590421 3.055137 3.454491 4.540164 6 7 8 9 10 6 H 0.000000 7 H 1.775308 0.000000 8 Br 4.001692 3.169822 0.000000 9 H 2.590421 3.114281 2.586241 0.000000 10 C 3.454491 2.894964 3.054943 3.526685 0.000000 11 H 4.540164 3.863570 3.379371 4.304884 1.092257 12 H 3.297918 2.276273 3.169822 3.892697 1.091199 13 H 3.393507 3.297918 4.001692 3.852494 1.101993 11 12 13 11 H 0.000000 12 H 1.787950 0.000000 13 H 1.767822 1.775308 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984014 -0.037510 0.731564 2 1 0 -1.336949 -0.955769 1.198086 3 6 0 -0.984014 -0.037510 -0.731564 4 6 0 -0.984014 1.188700 -1.579358 5 1 0 -0.592952 0.975477 -2.576670 6 1 0 -2.038190 1.487563 -1.696754 7 1 0 -0.441534 2.026409 -1.138136 8 35 0 0.926731 -0.596618 0.000000 9 1 0 -1.336949 -0.955769 -1.198086 10 6 0 -0.984014 1.188700 1.579358 11 1 0 -0.592952 0.975477 2.576670 12 1 0 -0.441534 2.026409 1.138136 13 1 0 -2.038190 1.487563 1.696754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2380573 2.4945284 1.8169611 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.6892482849 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999959 -0.000000 -0.000000 -0.009076 Ang= -1.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65229508 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001549955 0.001477462 0.000237681 2 1 -0.000242029 -0.000473747 0.000221974 3 6 0.001295273 0.001477462 -0.000883811 4 6 -0.000206745 -0.000624169 0.000076863 5 1 0.000063838 0.000132290 -0.000201107 6 1 0.000516329 0.000284595 0.000104518 7 1 0.000124180 0.000175287 -0.000071498 8 35 0.000096733 -0.001943435 0.000245413 9 1 0.000328394 -0.000473747 -0.000002867 10 6 0.000203587 -0.000624169 -0.000084876 11 1 -0.000183889 0.000132290 -0.000103462 12 1 -0.000139567 0.000175287 0.000032462 13 1 -0.000306148 0.000284595 0.000428711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943435 RMS 0.000632753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002655883 RMS 0.000484510 Search for a local minimum. Step number 7 out of a maximum of 67 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 6 7 DE= -5.42D-04 DEPred=-4.90D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 2.2077D+00 1.4841D+00 Trust test= 1.11D+00 RLast= 4.95D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00547 0.02111 0.02911 0.03170 Eigenvalues --- 0.05290 0.05315 0.06111 0.06137 0.10244 Eigenvalues --- 0.10690 0.15346 0.15586 0.15921 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.16310 0.16881 Eigenvalues --- 0.21527 0.22826 0.30212 0.30704 0.32128 Eigenvalues --- 0.32156 0.32227 0.32238 0.32247 0.32291 Eigenvalues --- 0.32322 0.38309 0.40742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.37037813D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39259 -0.39259 Iteration 1 RMS(Cart)= 0.02887324 RMS(Int)= 0.00056398 Iteration 2 RMS(Cart)= 0.00058747 RMS(Int)= 0.00002343 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002343 ClnCor: largest displacement from symmetrization is 7.55D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 0.00019 -0.00082 0.00084 0.00002 2.05749 R2 2.76491 0.00266 -0.00016 0.00694 0.00675 2.77166 R3 4.00815 -0.00103 0.01032 -0.01246 -0.00212 4.00603 R4 2.81711 0.00022 -0.00239 0.00139 -0.00100 2.81612 R5 2.81711 0.00022 -0.00239 0.00139 -0.00100 2.81612 R6 4.00815 -0.00103 0.01032 -0.01246 -0.00212 4.00603 R7 2.05747 0.00019 -0.00082 0.00084 0.00002 2.05749 R8 2.06407 0.00017 -0.00000 0.00070 0.00070 2.06476 R9 2.08246 -0.00017 0.00006 -0.00070 -0.00064 2.08183 R10 2.06207 -0.00002 -0.00147 0.00081 -0.00066 2.06140 R11 2.06407 0.00017 -0.00000 0.00070 0.00070 2.06476 R12 2.06207 -0.00002 -0.00147 0.00081 -0.00066 2.06140 R13 2.08246 -0.00017 0.00006 -0.00070 -0.00064 2.08183 A1 2.01361 -0.00015 -0.00190 -0.00030 -0.00223 2.01139 A2 1.79004 0.00041 -0.00343 0.00560 0.00213 1.79217 A3 2.03762 -0.00071 0.00003 -0.00212 -0.00215 2.03547 A4 2.17572 0.00091 0.00473 -0.00009 0.00464 2.18037 A5 1.99652 0.00011 -0.00440 0.00319 -0.00117 1.99535 A6 2.17572 0.00091 0.00473 -0.00009 0.00464 2.18037 A7 2.01361 -0.00015 -0.00190 -0.00030 -0.00223 2.01139 A8 1.99652 0.00011 -0.00440 0.00319 -0.00117 1.99535 A9 2.03762 -0.00071 0.00003 -0.00212 -0.00215 2.03547 A10 1.79004 0.00041 -0.00343 0.00560 0.00213 1.79217 A11 1.93767 0.00001 0.00194 -0.00297 -0.00104 1.93663 A12 1.85840 0.00000 -0.00249 0.00235 -0.00014 1.85826 A13 1.98396 0.00009 0.00143 0.00051 0.00193 1.98589 A14 1.87357 -0.00016 -0.00348 -0.00061 -0.00410 1.86947 A15 1.91885 -0.00017 0.00081 -0.00247 -0.00167 1.91718 A16 1.88646 0.00021 0.00137 0.00352 0.00489 1.89134 A17 1.93767 0.00001 0.00194 -0.00297 -0.00104 1.93663 A18 1.98396 0.00009 0.00143 0.00051 0.00193 1.98589 A19 1.85840 0.00000 -0.00249 0.00235 -0.00014 1.85826 A20 1.91885 -0.00017 0.00081 -0.00247 -0.00167 1.91718 A21 1.87357 -0.00016 -0.00348 -0.00061 -0.00410 1.86947 A22 1.88646 0.00021 0.00137 0.00352 0.00489 1.89134 D1 2.77465 -0.00002 0.00856 -0.00831 0.00024 2.77489 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -2.77465 0.00002 -0.00856 0.00831 -0.00024 -2.77489 D5 0.76513 0.00010 0.03687 0.00804 0.04492 0.81004 D6 2.93929 -0.00004 0.04056 0.00277 0.04334 2.98263 D7 -1.26883 0.00028 0.04145 0.00897 0.05042 -1.21841 D8 -2.74795 0.00019 0.04517 -0.00002 0.04517 -2.70278 D9 -0.57379 0.00005 0.04886 -0.00530 0.04359 -0.53019 D10 1.50128 0.00037 0.04974 0.00090 0.05068 1.55196 D11 -1.32459 0.00002 0.04539 -0.00065 0.04469 -1.27990 D12 0.84957 -0.00013 0.04908 -0.00593 0.04311 0.89268 D13 2.92464 0.00019 0.04996 0.00027 0.05020 2.97483 D14 2.74795 -0.00019 -0.04517 0.00002 -0.04517 2.70278 D15 -1.50128 -0.00037 -0.04974 -0.00090 -0.05068 -1.55196 D16 0.57379 -0.00005 -0.04886 0.00530 -0.04359 0.53019 D17 1.32459 -0.00002 -0.04539 0.00065 -0.04469 1.27990 D18 -2.92464 -0.00019 -0.04996 -0.00027 -0.05020 -2.97483 D19 -0.84957 0.00013 -0.04908 0.00593 -0.04311 -0.89268 D20 -0.76513 -0.00010 -0.03687 -0.00804 -0.04492 -0.81004 D21 1.26883 -0.00028 -0.04145 -0.00897 -0.05042 1.21841 D22 -2.93929 0.00004 -0.04056 -0.00277 -0.04334 -2.98263 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.103742 0.001800 NO RMS Displacement 0.028878 0.001200 NO Predicted change in Energy=-7.103547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133109 -0.208601 -0.083787 2 1 0 0.060194 -0.103543 0.997454 3 6 0 1.497634 -0.208601 -0.621636 4 6 0 1.892637 -0.765850 -1.946106 5 1 0 2.800852 -0.285040 -2.317316 6 1 0 2.133186 -1.827852 -1.778981 7 1 0 1.107039 -0.705974 -2.700560 8 35 0 0.676281 1.743910 -0.705585 9 1 0 2.288693 -0.103543 0.119056 10 6 0 -1.059373 -0.765850 -0.782524 11 1 0 -1.976610 -0.285040 -0.434203 12 1 0 -0.999841 -0.705974 -1.870099 13 1 0 -1.121194 -1.827852 -0.496215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088777 0.000000 3 C 1.466701 2.167654 0.000000 4 C 2.621965 3.530020 1.490226 0.000000 5 H 3.480137 4.304863 2.139988 1.092625 0.000000 6 H 3.081553 3.870288 2.089341 1.101655 1.765178 7 H 2.836093 3.890259 2.172986 1.090848 1.786915 8 Br 2.119899 2.587081 2.119899 3.052427 3.350839 9 H 2.167654 2.395368 1.088777 2.204632 2.496228 10 C 1.490226 2.204632 2.621965 3.173056 4.181878 11 H 2.139988 2.496228 3.480137 4.181878 5.135198 12 H 2.172986 3.116000 2.836093 2.894095 3.849994 13 H 2.089341 2.569040 3.081553 3.509018 4.591201 6 7 8 9 10 6 H 0.000000 7 H 1.777891 0.000000 8 Br 4.004028 3.188638 0.000000 9 H 2.569040 3.116000 2.587081 0.000000 10 C 3.509018 2.894095 3.052427 3.530020 0.000000 11 H 4.591201 3.849994 3.350839 4.304863 1.092625 12 H 3.329080 2.264643 3.188638 3.890259 1.090848 13 H 3.498068 3.329080 4.004028 3.870288 1.101655 11 12 13 11 H 0.000000 12 H 1.786915 0.000000 13 H 1.765178 1.777891 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984017 -0.039206 0.733351 2 1 0 -1.337103 -0.958531 1.197684 3 6 0 -0.984017 -0.039206 -0.733351 4 6 0 -0.984017 1.182621 -1.586528 5 1 0 -0.550515 0.974281 -2.567599 6 1 0 -2.040278 1.450104 -1.749034 7 1 0 -0.479223 2.036335 -1.132322 8 35 0 0.926590 -0.592153 0.000000 9 1 0 -1.337103 -0.958531 -1.197684 10 6 0 -0.984017 1.182621 1.586528 11 1 0 -0.550515 0.974281 2.567599 12 1 0 -0.479223 2.036335 1.132322 13 1 0 -2.040278 1.450104 1.749034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2091716 2.5057383 1.8171470 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.6867831706 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 -0.002067 Ang= -0.24 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65238194 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359025 0.001304604 -0.000304952 2 1 -0.000246595 -0.000261654 0.000199759 3 6 -0.000470541 0.001304604 0.000022035 4 6 0.000136446 -0.000497706 -0.000022803 5 1 0.000090320 0.000106700 -0.000068978 6 1 0.000127877 0.000071408 0.000011066 7 1 -0.000045918 0.000115839 -0.000100047 8 35 0.000081844 -0.001678382 0.000207639 9 1 0.000316573 -0.000261654 -0.000022223 10 6 -0.000115308 -0.000497706 0.000076430 11 1 -0.000113094 0.000106700 0.000011201 12 1 -0.000034696 0.000115839 -0.000104471 13 1 -0.000085934 0.000071408 0.000095343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678382 RMS 0.000445186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888499 RMS 0.000227260 Search for a local minimum. Step number 8 out of a maximum of 67 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 7 8 DE= -8.69D-05 DEPred=-7.10D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.4960D+00 5.9151D-01 Trust test= 1.22D+00 RLast= 1.97D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00547 0.02114 0.02838 0.03149 Eigenvalues --- 0.05128 0.05307 0.06016 0.06138 0.10302 Eigenvalues --- 0.10429 0.14330 0.15593 0.15914 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.16313 0.16838 Eigenvalues --- 0.21528 0.22003 0.30371 0.30704 0.32128 Eigenvalues --- 0.32148 0.32165 0.32238 0.32247 0.32287 Eigenvalues --- 0.32322 0.38151 0.39555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.73259353D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76516 -1.01120 0.24604 Iteration 1 RMS(Cart)= 0.00499781 RMS(Int)= 0.00002125 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00001528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001528 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 0.00019 0.00053 -0.00011 0.00042 2.05791 R2 2.77166 0.00049 0.00527 -0.00313 0.00215 2.77382 R3 4.00603 -0.00089 -0.00809 -0.00257 -0.01067 3.99536 R4 2.81612 0.00032 0.00073 0.00095 0.00169 2.81781 R5 2.81612 0.00032 0.00073 0.00095 0.00169 2.81781 R6 4.00603 -0.00089 -0.00809 -0.00257 -0.01067 3.99536 R7 2.05749 0.00019 0.00053 -0.00011 0.00042 2.05791 R8 2.06476 0.00015 0.00053 0.00009 0.00062 2.06538 R9 2.08183 -0.00004 -0.00053 -0.00013 -0.00066 2.08117 R10 2.06140 0.00011 0.00041 -0.00020 0.00021 2.06161 R11 2.06476 0.00015 0.00053 0.00009 0.00062 2.06538 R12 2.06140 0.00011 0.00041 -0.00020 0.00021 2.06161 R13 2.08183 -0.00004 -0.00053 -0.00013 -0.00066 2.08117 A1 2.01139 0.00008 -0.00052 0.00079 0.00030 2.01168 A2 1.79217 0.00024 0.00378 0.00065 0.00446 1.79663 A3 2.03547 -0.00041 -0.00166 -0.00115 -0.00277 2.03269 A4 2.18037 0.00033 0.00059 0.00037 0.00096 2.18132 A5 1.99535 0.00004 0.00186 -0.00035 0.00149 1.99683 A6 2.18037 0.00033 0.00059 0.00037 0.00096 2.18132 A7 2.01139 0.00008 -0.00052 0.00079 0.00030 2.01168 A8 1.99535 0.00004 0.00186 -0.00035 0.00149 1.99683 A9 2.03547 -0.00041 -0.00166 -0.00115 -0.00277 2.03269 A10 1.79217 0.00024 0.00378 0.00065 0.00446 1.79663 A11 1.93663 -0.00005 -0.00201 0.00084 -0.00116 1.93547 A12 1.85826 0.00005 0.00145 -0.00025 0.00120 1.85946 A13 1.98589 -0.00001 0.00058 -0.00054 0.00004 1.98594 A14 1.86947 -0.00003 -0.00095 0.00034 -0.00062 1.86885 A15 1.91718 -0.00003 -0.00179 0.00007 -0.00171 1.91546 A16 1.89134 0.00007 0.00288 -0.00045 0.00242 1.89376 A17 1.93663 -0.00005 -0.00201 0.00084 -0.00116 1.93547 A18 1.98589 -0.00001 0.00058 -0.00054 0.00004 1.98594 A19 1.85826 0.00005 0.00145 -0.00025 0.00120 1.85946 A20 1.91718 -0.00003 -0.00179 0.00007 -0.00171 1.91546 A21 1.86947 -0.00003 -0.00095 0.00034 -0.00062 1.86885 A22 1.89134 0.00007 0.00288 -0.00045 0.00242 1.89376 D1 2.77489 -0.00009 -0.00518 -0.00017 -0.00535 2.76954 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.77489 0.00009 0.00518 0.00017 0.00535 -2.76954 D5 0.81004 0.00005 0.01126 -0.00001 0.01124 0.82129 D6 2.98263 -0.00004 0.00774 0.00034 0.00806 2.99069 D7 -1.21841 0.00008 0.01260 -0.00071 0.01190 -1.20651 D8 -2.70278 0.00005 0.00626 0.00018 0.00642 -2.69636 D9 -0.53019 -0.00003 0.00274 0.00053 0.00324 -0.52695 D10 1.55196 0.00008 0.00760 -0.00051 0.00707 1.55903 D11 -1.27990 0.00001 0.00575 0.00031 0.00609 -1.27381 D12 0.89268 -0.00007 0.00223 0.00066 0.00292 0.89560 D13 2.97483 0.00004 0.00710 -0.00038 0.00675 2.98158 D14 2.70278 -0.00005 -0.00626 -0.00018 -0.00642 2.69636 D15 -1.55196 -0.00008 -0.00760 0.00051 -0.00707 -1.55903 D16 0.53019 0.00003 -0.00274 -0.00053 -0.00324 0.52695 D17 1.27990 -0.00001 -0.00575 -0.00031 -0.00609 1.27381 D18 -2.97483 -0.00004 -0.00710 0.00038 -0.00675 -2.98158 D19 -0.89268 0.00007 -0.00223 -0.00066 -0.00292 -0.89560 D20 -0.81004 -0.00005 -0.01126 0.00001 -0.01124 -0.82129 D21 1.21841 -0.00008 -0.01260 0.00071 -0.01190 1.20651 D22 -2.98263 0.00004 -0.00774 -0.00034 -0.00806 -2.99069 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.018721 0.001800 NO RMS Displacement 0.004997 0.001200 NO Predicted change in Energy=-1.250767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132355 -0.207662 -0.084145 2 1 0 0.059277 -0.107166 0.997743 3 6 0 1.497940 -0.207662 -0.622412 4 6 0 1.894675 -0.765618 -1.947072 5 1 0 2.799550 -0.278982 -2.319811 6 1 0 2.143093 -1.825330 -1.779217 7 1 0 1.108548 -0.709549 -2.701428 8 35 0 0.676624 1.738804 -0.704715 9 1 0 2.289561 -0.107166 0.118642 10 6 0 -1.061522 -0.765618 -0.781839 11 1 0 -1.977361 -0.278982 -0.436916 12 1 0 -1.001536 -0.709549 -1.869705 13 1 0 -1.128598 -1.825330 -0.489628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089001 0.000000 3 C 1.467840 2.169045 0.000000 4 C 2.624420 3.531880 1.491119 0.000000 5 H 3.480979 4.306365 2.140195 1.092953 0.000000 6 H 3.087586 3.873743 2.090758 1.101307 1.764758 7 H 2.838135 3.892005 2.173896 1.090960 1.786199 8 Br 2.114252 2.585940 2.114252 3.049463 3.344669 9 H 2.169045 2.397287 1.089001 2.203784 2.497131 10 C 1.491119 2.203784 2.624420 3.177557 4.184501 11 H 2.140195 2.497131 3.480979 4.184501 5.134605 12 H 2.173896 3.116159 2.838135 2.897787 3.851783 13 H 2.090758 2.564256 3.087586 3.519561 4.601207 6 7 8 9 10 6 H 0.000000 7 H 1.779248 0.000000 8 Br 4.001017 3.188707 0.000000 9 H 2.564256 3.116159 2.585940 0.000000 10 C 3.519561 2.897787 3.049463 3.531880 0.000000 11 H 4.601207 3.851783 3.344669 4.306365 1.092953 12 H 3.337941 2.268087 3.188707 3.892005 1.090960 13 H 3.516675 3.337941 4.001017 3.873743 1.101307 11 12 13 11 H 0.000000 12 H 1.786199 0.000000 13 H 1.764758 1.779248 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980615 -0.039200 0.733920 2 1 0 -1.338639 -0.956682 1.198643 3 6 0 -0.980615 -0.039200 -0.733920 4 6 0 -0.980615 1.182542 -1.588779 5 1 0 -0.540863 0.973600 -2.567303 6 1 0 -2.036283 1.446534 -1.758337 7 1 0 -0.478574 2.037740 -1.134043 8 35 0 0.923528 -0.592071 0.000000 9 1 0 -1.338639 -0.956682 -1.198643 10 6 0 -0.980615 1.182542 1.588779 11 1 0 -0.540863 0.973600 2.567303 12 1 0 -0.478574 2.037740 1.134043 13 1 0 -2.036283 1.446534 1.758337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2008040 2.5161239 1.8206699 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.9984924324 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000600 Ang= 0.07 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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. 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) = -2728.65240101 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410764 0.000218537 -0.000212408 2 1 -0.000090290 -0.000053029 0.000053125 3 6 -0.000445221 0.000218537 0.000124992 4 6 0.000125816 0.000098521 -0.000069446 5 1 -0.000008030 0.000021121 0.000029075 6 1 -0.000017524 -0.000048340 0.000040477 7 1 -0.000051385 -0.000030303 0.000001293 8 35 0.000008392 -0.000413013 0.000021290 9 1 0.000102255 -0.000053029 -0.000022770 10 6 -0.000139363 0.000098521 0.000035078 11 1 0.000025709 0.000021121 0.000015776 12 1 0.000038448 -0.000030303 -0.000034116 13 1 0.000040429 -0.000048340 0.000017634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445221 RMS 0.000143312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229736 RMS 0.000064331 Search for a local minimum. Step number 9 out of a maximum of 67 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 7 8 9 DE= -1.91D-05 DEPred=-1.25D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 2.4960D+00 1.1363D-01 Trust test= 1.52D+00 RLast= 3.79D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00252 0.00547 0.02117 0.02569 0.03147 Eigenvalues --- 0.05064 0.05314 0.06071 0.06132 0.09104 Eigenvalues --- 0.10294 0.12084 0.15584 0.15947 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.16355 0.16806 Eigenvalues --- 0.21526 0.21586 0.30276 0.30704 0.32128 Eigenvalues --- 0.32154 0.32236 0.32238 0.32247 0.32302 Eigenvalues --- 0.32322 0.39030 0.41223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.18693587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52484 -0.76530 0.33636 -0.09589 Iteration 1 RMS(Cart)= 0.00225741 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 0.00005 0.00002 0.00015 0.00016 2.05808 R2 2.77382 -0.00023 -0.00053 -0.00010 -0.00064 2.77318 R3 3.99536 -0.00022 -0.00257 -0.00034 -0.00291 3.99245 R4 2.81781 -0.00000 0.00054 -0.00044 0.00011 2.81791 R5 2.81781 -0.00000 0.00054 -0.00044 0.00011 2.81791 R6 3.99536 -0.00022 -0.00257 -0.00034 -0.00291 3.99245 R7 2.05791 0.00005 0.00002 0.00015 0.00016 2.05808 R8 2.06538 -0.00001 0.00016 -0.00017 -0.00001 2.06537 R9 2.08117 0.00005 -0.00018 0.00024 0.00006 2.08123 R10 2.06161 0.00003 -0.00009 0.00015 0.00006 2.06168 R11 2.06538 -0.00001 0.00016 -0.00017 -0.00001 2.06537 R12 2.06161 0.00003 -0.00009 0.00015 0.00006 2.06168 R13 2.08117 0.00005 -0.00018 0.00024 0.00006 2.08123 A1 2.01168 0.00005 0.00023 0.00029 0.00051 2.01220 A2 1.79663 0.00008 0.00099 0.00027 0.00125 1.79788 A3 2.03269 -0.00011 -0.00093 -0.00022 -0.00117 2.03153 A4 2.18132 0.00005 0.00054 -0.00008 0.00046 2.18178 A5 1.99683 -0.00005 -0.00001 -0.00011 -0.00011 1.99672 A6 2.18132 0.00005 0.00054 -0.00008 0.00046 2.18178 A7 2.01168 0.00005 0.00023 0.00029 0.00051 2.01220 A8 1.99683 -0.00005 -0.00001 -0.00011 -0.00011 1.99672 A9 2.03269 -0.00011 -0.00093 -0.00022 -0.00117 2.03153 A10 1.79663 0.00008 0.00099 0.00027 0.00125 1.79788 A11 1.93547 -0.00003 0.00011 -0.00042 -0.00031 1.93516 A12 1.85946 -0.00005 0.00005 -0.00051 -0.00045 1.85901 A13 1.98594 -0.00001 -0.00009 0.00007 -0.00002 1.98592 A14 1.86885 0.00004 -0.00019 0.00045 0.00026 1.86911 A15 1.91546 0.00004 -0.00030 0.00061 0.00031 1.91578 A16 1.89376 0.00001 0.00043 -0.00022 0.00021 1.89397 A17 1.93547 -0.00003 0.00011 -0.00042 -0.00031 1.93516 A18 1.98594 -0.00001 -0.00009 0.00007 -0.00002 1.98592 A19 1.85946 -0.00005 0.00005 -0.00051 -0.00045 1.85901 A20 1.91546 0.00004 -0.00030 0.00061 0.00031 1.91578 A21 1.86885 0.00004 -0.00019 0.00045 0.00026 1.86911 A22 1.89376 0.00001 0.00043 -0.00022 0.00021 1.89397 D1 2.76954 -0.00001 -0.00078 -0.00008 -0.00086 2.76868 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -2.76954 0.00001 0.00078 0.00008 0.00086 -2.76868 D5 0.82129 -0.00001 0.00411 -0.00013 0.00398 0.82526 D6 2.99069 0.00001 0.00372 0.00041 0.00413 2.99483 D7 -1.20651 -0.00002 0.00424 -0.00016 0.00408 -1.20243 D8 -2.69636 0.00001 0.00354 -0.00011 0.00344 -2.69292 D9 -0.52695 0.00003 0.00315 0.00043 0.00359 -0.52336 D10 1.55903 0.00000 0.00368 -0.00014 0.00354 1.56257 D11 -1.27381 0.00001 0.00354 -0.00024 0.00329 -1.27052 D12 0.89560 0.00002 0.00315 0.00030 0.00345 0.89905 D13 2.98158 -0.00000 0.00367 -0.00027 0.00340 2.98498 D14 2.69636 -0.00001 -0.00354 0.00011 -0.00344 2.69292 D15 -1.55903 -0.00000 -0.00368 0.00014 -0.00354 -1.56257 D16 0.52695 -0.00003 -0.00315 -0.00043 -0.00359 0.52336 D17 1.27381 -0.00001 -0.00354 0.00024 -0.00329 1.27052 D18 -2.98158 0.00000 -0.00367 0.00027 -0.00340 -2.98498 D19 -0.89560 -0.00002 -0.00315 -0.00030 -0.00345 -0.89905 D20 -0.82129 0.00001 -0.00411 0.00013 -0.00398 -0.82526 D21 1.20651 0.00002 -0.00424 0.00016 -0.00408 1.20243 D22 -2.99069 -0.00001 -0.00372 -0.00041 -0.00413 -2.99483 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006986 0.001800 NO RMS Displacement 0.002258 0.001200 NO Predicted change in Energy=-1.054896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132447 -0.207953 -0.084374 2 1 0 0.058861 -0.108872 0.997697 3 6 0 1.497717 -0.207953 -0.622517 4 6 0 1.894999 -0.765132 -1.947403 5 1 0 2.798069 -0.275676 -2.320808 6 1 0 2.146790 -1.823984 -1.778935 7 1 0 1.107955 -0.711814 -2.701052 8 35 0 0.676833 1.737051 -0.704184 9 1 0 2.289833 -0.108872 0.118324 10 6 0 -1.061985 -0.765132 -0.781861 11 1 0 -1.976958 -0.275676 -0.438655 12 1 0 -1.000846 -0.711814 -1.869834 13 1 0 -1.131108 -1.823984 -0.486900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089086 0.000000 3 C 1.467502 2.169152 0.000000 4 C 2.624484 3.532095 1.491175 0.000000 5 H 3.480196 4.306223 2.140022 1.092947 0.000000 6 H 3.088798 3.874370 2.090492 1.101339 1.764950 7 H 2.837692 3.891642 2.173959 1.090994 1.786417 8 Br 2.112715 2.585676 2.112715 3.048022 3.341285 9 H 2.169152 2.398027 1.089086 2.203134 2.497097 10 C 1.491175 2.203134 2.624484 3.178403 4.184249 11 H 2.140022 2.497097 3.480196 4.184249 5.132581 12 H 2.173959 3.115967 2.837692 2.897374 3.850370 13 H 2.090492 2.561574 3.088798 3.523005 4.604228 6 7 8 9 10 6 H 0.000000 7 H 1.779438 0.000000 8 Br 3.999605 3.189088 0.000000 9 H 2.561574 3.115967 2.585676 0.000000 10 C 3.523005 2.897374 3.048022 3.532095 0.000000 11 H 4.604228 3.850370 3.341285 4.306223 1.092947 12 H 3.339581 2.266708 3.189088 3.891642 1.090994 13 H 3.523347 3.339581 3.999605 3.874370 1.101339 11 12 13 11 H 0.000000 12 H 1.786417 0.000000 13 H 1.764950 1.779438 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979897 -0.039650 0.733751 2 1 0 -1.338650 -0.956676 1.199014 3 6 0 -0.979897 -0.039650 -0.733751 4 6 0 -0.979897 1.181746 -1.589201 5 1 0 -0.536933 0.972908 -2.566290 6 1 0 -2.035775 1.443135 -1.761674 7 1 0 -0.480939 2.038198 -1.133354 8 35 0 0.922918 -0.591436 0.000000 9 1 0 -1.338650 -0.956676 -1.199014 10 6 0 -0.979897 1.181746 1.589201 11 1 0 -0.536933 0.972908 2.566290 12 1 0 -0.480939 2.038198 1.133354 13 1 0 -2.035775 1.443135 1.761674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1996852 2.5196628 1.8222317 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 340.1229210606 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000123 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. 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) = -2728.65240223 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098550 0.000023103 0.000008788 2 1 -0.000013495 0.000002378 0.000005415 3 6 -0.000066050 0.000023103 0.000073667 4 6 0.000038144 0.000019925 -0.000041181 5 1 0.000000685 -0.000008308 0.000001982 6 1 -0.000012887 -0.000018665 -0.000011857 7 1 -0.000002764 -0.000017691 -0.000002318 8 35 -0.000002381 -0.000001484 -0.000006040 9 1 0.000013560 0.000002378 -0.000005250 10 6 -0.000055984 0.000019925 -0.000004079 11 1 0.000000852 -0.000008308 0.000001916 12 1 0.000000439 -0.000017691 -0.000003581 13 1 0.000001331 -0.000018665 -0.000017462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098550 RMS 0.000027887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063114 RMS 0.000014465 Search for a local minimum. Step number 10 out of a maximum of 67 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 7 8 9 10 DE= -1.22D-06 DEPred=-1.05D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 2.4960D+00 4.9184D-02 Trust test= 1.15D+00 RLast= 1.64D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00245 0.00547 0.02118 0.02609 0.03146 Eigenvalues --- 0.05187 0.05316 0.06079 0.06136 0.08279 Eigenvalues --- 0.10297 0.11499 0.15583 0.15843 0.16000 Eigenvalues --- 0.16000 0.16000 0.16110 0.16282 0.16796 Eigenvalues --- 0.21359 0.21528 0.30614 0.30704 0.32128 Eigenvalues --- 0.32130 0.32189 0.32238 0.32247 0.32284 Eigenvalues --- 0.32322 0.38069 0.39706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.12177372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01451 0.04153 -0.12553 0.08357 -0.01407 Iteration 1 RMS(Cart)= 0.00069881 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 7.22D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00001 -0.00001 0.00002 0.00002 2.05809 R2 2.77318 -0.00003 -0.00036 0.00019 -0.00018 2.77300 R3 3.99245 -0.00000 -0.00012 0.00004 -0.00009 3.99237 R4 2.81791 0.00006 0.00008 0.00015 0.00023 2.81814 R5 2.81791 0.00006 0.00008 0.00015 0.00023 2.81814 R6 3.99245 -0.00000 -0.00012 0.00004 -0.00009 3.99237 R7 2.05808 0.00001 -0.00001 0.00002 0.00002 2.05809 R8 2.06537 -0.00000 -0.00001 -0.00002 -0.00004 2.06533 R9 2.08123 0.00001 0.00001 0.00003 0.00004 2.08127 R10 2.06168 0.00000 0.00001 0.00001 0.00001 2.06169 R11 2.06537 -0.00000 -0.00001 -0.00002 -0.00004 2.06533 R12 2.06168 0.00000 0.00001 0.00001 0.00001 2.06169 R13 2.08123 0.00001 0.00001 0.00003 0.00004 2.08127 A1 2.01220 0.00001 0.00011 0.00002 0.00013 2.01233 A2 1.79788 0.00001 -0.00000 0.00004 0.00003 1.79791 A3 2.03153 -0.00001 -0.00002 -0.00007 -0.00009 2.03143 A4 2.18178 -0.00000 -0.00009 0.00004 -0.00005 2.18173 A5 1.99672 -0.00000 0.00001 0.00002 0.00002 1.99674 A6 2.18178 -0.00000 -0.00009 0.00004 -0.00005 2.18173 A7 2.01220 0.00001 0.00011 0.00002 0.00013 2.01233 A8 1.99672 -0.00000 0.00001 0.00002 0.00002 1.99674 A9 2.03153 -0.00001 -0.00002 -0.00007 -0.00009 2.03143 A10 1.79788 0.00001 -0.00000 0.00004 0.00003 1.79791 A11 1.93516 0.00000 0.00007 0.00000 0.00007 1.93523 A12 1.85901 0.00001 -0.00002 0.00004 0.00002 1.85903 A13 1.98592 0.00001 -0.00008 0.00008 0.00000 1.98592 A14 1.86911 -0.00000 0.00013 -0.00004 0.00009 1.86921 A15 1.91578 0.00000 0.00005 0.00003 0.00008 1.91586 A16 1.89397 -0.00002 -0.00015 -0.00013 -0.00028 1.89370 A17 1.93516 0.00000 0.00007 0.00000 0.00007 1.93523 A18 1.98592 0.00001 -0.00008 0.00008 0.00000 1.98592 A19 1.85901 0.00001 -0.00002 0.00004 0.00002 1.85903 A20 1.91578 0.00000 0.00005 0.00003 0.00008 1.91586 A21 1.86911 -0.00000 0.00013 -0.00004 0.00009 1.86921 A22 1.89397 -0.00002 -0.00015 -0.00013 -0.00028 1.89370 D1 2.76868 -0.00000 -0.00002 -0.00002 -0.00004 2.76864 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -2.76868 0.00000 0.00002 0.00002 0.00004 -2.76864 D5 0.82526 -0.00001 -0.00111 -0.00004 -0.00115 0.82412 D6 2.99483 0.00000 -0.00105 0.00006 -0.00098 2.99385 D7 -1.20243 -0.00001 -0.00129 -0.00002 -0.00131 -1.20374 D8 -2.69292 -0.00000 -0.00111 -0.00004 -0.00115 -2.69407 D9 -0.52336 0.00000 -0.00104 0.00006 -0.00098 -0.52434 D10 1.56257 -0.00001 -0.00129 -0.00002 -0.00131 1.56126 D11 -1.27052 -0.00000 -0.00109 -0.00004 -0.00113 -1.27165 D12 0.89905 0.00001 -0.00102 0.00006 -0.00097 0.89808 D13 2.98498 -0.00001 -0.00127 -0.00003 -0.00130 2.98368 D14 2.69292 0.00000 0.00111 0.00004 0.00115 2.69407 D15 -1.56257 0.00001 0.00129 0.00002 0.00131 -1.56126 D16 0.52336 -0.00000 0.00104 -0.00006 0.00098 0.52434 D17 1.27052 0.00000 0.00109 0.00004 0.00113 1.27165 D18 -2.98498 0.00001 0.00127 0.00003 0.00130 -2.98368 D19 -0.89905 -0.00001 0.00102 -0.00006 0.00097 -0.89808 D20 -0.82526 0.00001 0.00111 0.00004 0.00115 -0.82412 D21 1.20243 0.00001 0.00129 0.00002 0.00131 1.20374 D22 -2.99483 -0.00000 0.00105 -0.00006 0.00098 -2.99385 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002371 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-5.439989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132511 -0.207707 -0.084339 2 1 0 0.058775 -0.108465 0.997715 3 6 0 1.497695 -0.207707 -0.622448 4 6 0 1.894983 -0.765181 -1.947342 5 1 0 2.798650 -0.276613 -2.320408 6 1 0 2.145536 -1.824360 -1.778936 7 1 0 1.108224 -0.711180 -2.701248 8 35 0 0.676735 1.737203 -0.704433 9 1 0 2.289909 -0.108465 0.118278 10 6 0 -1.061932 -0.765181 -0.781826 11 1 0 -1.977111 -0.276613 -0.437966 12 1 0 -1.001176 -0.711180 -1.869795 13 1 0 -1.130192 -1.824360 -0.487756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089094 0.000000 3 C 1.467409 2.169163 0.000000 4 C 2.624475 3.532180 1.491294 0.000000 5 H 3.480381 4.306406 2.140164 1.092928 0.000000 6 H 3.088284 3.874101 2.090629 1.101362 1.765013 7 H 2.837907 3.891907 2.174071 1.091000 1.786457 8 Br 2.112669 2.585666 2.112669 3.048094 3.342059 9 H 2.169163 2.398201 1.089094 2.203186 2.496855 10 C 1.491294 2.203186 2.624475 3.178329 4.184498 11 H 2.140164 2.496855 3.480381 4.184498 5.133369 12 H 2.174071 3.115987 2.837907 2.897701 3.851049 13 H 2.090629 2.562140 3.088284 3.521922 4.603253 6 7 8 9 10 6 H 0.000000 7 H 1.779283 0.000000 8 Br 3.999583 3.188735 0.000000 9 H 2.562140 3.115987 2.585666 0.000000 10 C 3.521922 2.897701 3.048094 3.532180 0.000000 11 H 4.603253 3.851049 3.342059 4.306406 1.092928 12 H 3.339045 2.267351 3.188735 3.891907 1.091000 13 H 3.521013 3.339045 3.999583 3.874101 1.101362 11 12 13 11 H 0.000000 12 H 1.786457 0.000000 13 H 1.765013 1.779283 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979861 -0.039661 0.733705 2 1 0 -1.338634 -0.956620 1.199100 3 6 0 -0.979861 -0.039661 -0.733705 4 6 0 -0.979861 1.181874 -1.589164 5 1 0 -0.537975 0.972872 -2.566685 6 1 0 -2.035740 1.444094 -1.760507 7 1 0 -0.480050 2.038029 -1.133676 8 35 0 0.922899 -0.591523 0.000000 9 1 0 -1.338634 -0.956620 -1.199100 10 6 0 -0.979861 1.181874 1.589164 11 1 0 -0.537975 0.972872 2.566685 12 1 0 -0.480050 2.038029 1.133676 13 1 0 -2.035740 1.444094 1.760507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1998692 2.5195020 1.8222019 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 340.1208164391 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000048 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. 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) = -2728.65240228 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008295 -0.000000887 0.000004466 2 1 -0.000002264 -0.000000088 0.000000777 3 6 0.000009111 -0.000000887 -0.000002395 4 6 0.000000925 0.000001298 0.000001042 5 1 0.000001338 0.000001166 0.000001888 6 1 -0.000000860 -0.000001930 0.000000092 7 1 -0.000003632 -0.000001803 0.000000395 8 35 -0.000002470 0.000004489 -0.000006266 9 1 0.000002185 -0.000000088 -0.000000976 10 6 0.000000035 0.000001298 0.000001392 11 1 0.000000311 0.000001166 0.000002293 12 1 0.000002925 -0.000001803 -0.000002189 13 1 0.000000692 -0.000001930 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009111 RMS 0.000002859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005973 RMS 0.000002194 Search for a local minimum. Step number 11 out of a maximum of 67 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 7 8 9 10 11 DE= -5.50D-08 DEPred=-5.44D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.92D-03 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.00547 0.02118 0.02608 0.03146 Eigenvalues --- 0.04863 0.05315 0.05878 0.06136 0.08239 Eigenvalues --- 0.10296 0.11601 0.15575 0.15583 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.16456 0.16803 Eigenvalues --- 0.21417 0.21528 0.30704 0.31676 0.32037 Eigenvalues --- 0.32128 0.32191 0.32238 0.32247 0.32322 Eigenvalues --- 0.32403 0.37199 0.39568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.18441093D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.06635 -0.07019 0.00330 0.00054 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00006666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.62D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.77300 0.00001 -0.00001 0.00003 0.00002 2.77302 R3 3.99237 0.00000 0.00001 0.00001 0.00002 3.99239 R4 2.81814 -0.00000 0.00001 -0.00002 -0.00001 2.81813 R5 2.81814 -0.00000 0.00001 -0.00002 -0.00001 2.81813 R6 3.99237 0.00000 0.00001 0.00001 0.00002 3.99239 R7 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R8 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06534 R9 2.08127 0.00000 0.00000 0.00000 0.00000 2.08128 R10 2.06169 0.00000 0.00000 0.00001 0.00001 2.06170 R11 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06534 R12 2.06169 0.00000 0.00000 0.00001 0.00001 2.06170 R13 2.08127 0.00000 0.00000 0.00000 0.00000 2.08128 A1 2.01233 0.00000 0.00001 0.00002 0.00002 2.01235 A2 1.79791 0.00000 -0.00001 0.00002 0.00002 1.79793 A3 2.03143 -0.00000 -0.00000 0.00001 0.00001 2.03144 A4 2.18173 -0.00000 -0.00001 -0.00002 -0.00003 2.18170 A5 1.99674 -0.00000 0.00000 -0.00002 -0.00002 1.99672 A6 2.18173 -0.00000 -0.00001 -0.00002 -0.00003 2.18170 A7 2.01233 0.00000 0.00001 0.00002 0.00002 2.01235 A8 1.99674 -0.00000 0.00000 -0.00002 -0.00002 1.99672 A9 2.03143 -0.00000 -0.00000 0.00001 0.00001 2.03144 A10 1.79791 0.00000 -0.00001 0.00002 0.00002 1.79793 A11 1.93523 -0.00000 0.00001 -0.00002 -0.00001 1.93522 A12 1.85903 0.00000 0.00000 0.00001 0.00001 1.85904 A13 1.98592 -0.00000 0.00000 -0.00002 -0.00002 1.98590 A14 1.86921 0.00000 0.00001 0.00001 0.00002 1.86922 A15 1.91586 0.00000 0.00001 0.00002 0.00002 1.91588 A16 1.89370 -0.00000 -0.00002 0.00000 -0.00002 1.89368 A17 1.93523 -0.00000 0.00001 -0.00002 -0.00001 1.93522 A18 1.98592 -0.00000 0.00000 -0.00002 -0.00002 1.98590 A19 1.85903 0.00000 0.00000 0.00001 0.00001 1.85904 A20 1.91586 0.00000 0.00001 0.00002 0.00002 1.91588 A21 1.86921 0.00000 0.00001 0.00001 0.00002 1.86922 A22 1.89370 -0.00000 -0.00002 0.00000 -0.00002 1.89368 D1 2.76864 0.00000 0.00000 0.00000 0.00000 2.76864 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -2.76864 -0.00000 -0.00000 -0.00000 -0.00000 -2.76864 D5 0.82412 0.00000 -0.00010 0.00001 -0.00009 0.82403 D6 2.99385 0.00000 -0.00009 0.00001 -0.00008 2.99377 D7 -1.20374 -0.00000 -0.00011 0.00000 -0.00011 -1.20385 D8 -2.69407 0.00000 -0.00009 0.00001 -0.00008 -2.69415 D9 -0.52434 0.00000 -0.00008 0.00001 -0.00007 -0.52441 D10 1.56126 0.00000 -0.00010 0.00000 -0.00010 1.56116 D11 -1.27165 -0.00000 -0.00009 -0.00001 -0.00010 -1.27175 D12 0.89808 -0.00000 -0.00008 -0.00002 -0.00009 0.89798 D13 2.98368 -0.00000 -0.00010 -0.00002 -0.00012 2.98356 D14 2.69407 -0.00000 0.00009 -0.00001 0.00008 2.69415 D15 -1.56126 -0.00000 0.00010 -0.00000 0.00010 -1.56116 D16 0.52434 -0.00000 0.00008 -0.00001 0.00007 0.52441 D17 1.27165 0.00000 0.00009 0.00001 0.00010 1.27175 D18 -2.98368 0.00000 0.00010 0.00002 0.00012 -2.98356 D19 -0.89808 0.00000 0.00008 0.00002 0.00009 -0.89798 D20 -0.82412 -0.00000 0.00010 -0.00001 0.00009 -0.82403 D21 1.20374 0.00000 0.00011 -0.00000 0.00011 1.20385 D22 -2.99385 -0.00000 0.00009 -0.00001 0.00008 -2.99377 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000248 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-9.527835D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4674 -DE/DX = 0.0 ! ! R3 R(1,8) 2.1127 -DE/DX = 0.0 ! ! R4 R(1,10) 1.4913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4913 -DE/DX = 0.0 ! ! R6 R(3,8) 2.1127 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1014 -DE/DX = 0.0 ! ! R10 R(4,7) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0929 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1014 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2978 -DE/DX = 0.0 ! ! A2 A(2,1,8) 103.0127 -DE/DX = 0.0 ! ! A3 A(2,1,10) 116.3926 -DE/DX = 0.0 ! ! A4 A(3,1,10) 125.0041 -DE/DX = 0.0 ! ! A5 A(8,1,10) 114.4048 -DE/DX = 0.0 ! ! A6 A(1,3,4) 125.0041 -DE/DX = 0.0 ! ! A7 A(1,3,9) 115.2978 -DE/DX = 0.0 ! ! A8 A(4,3,8) 114.4048 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.3926 -DE/DX = 0.0 ! ! A10 A(8,3,9) 103.0127 -DE/DX = 0.0 ! ! A11 A(3,4,5) 110.8807 -DE/DX = 0.0 ! ! A12 A(3,4,6) 106.5147 -DE/DX = 0.0 ! ! A13 A(3,4,7) 113.7847 -DE/DX = 0.0 ! ! A14 A(5,4,6) 107.0976 -DE/DX = 0.0 ! ! A15 A(5,4,7) 109.7705 -DE/DX = 0.0 ! ! A16 A(6,4,7) 108.5008 -DE/DX = 0.0 ! ! A17 A(1,10,11) 110.8807 -DE/DX = 0.0 ! ! A18 A(1,10,12) 113.7847 -DE/DX = 0.0 ! ! A19 A(1,10,13) 106.5147 -DE/DX = 0.0 ! ! A20 A(11,10,12) 109.7705 -DE/DX = 0.0 ! ! A21 A(11,10,13) 107.0976 -DE/DX = 0.0 ! ! A22 A(12,10,13) 108.5008 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 158.6314 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,3,9) -158.6314 -DE/DX = 0.0 ! ! D5 D(2,1,10,11) 47.2184 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) 171.5347 -DE/DX = 0.0 ! ! D7 D(2,1,10,13) -68.9692 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) -154.3588 -DE/DX = 0.0 ! ! D9 D(3,1,10,12) -30.0425 -DE/DX = 0.0 ! ! D10 D(3,1,10,13) 89.4536 -DE/DX = 0.0 ! ! D11 D(8,1,10,11) -72.8602 -DE/DX = 0.0 ! ! D12 D(8,1,10,12) 51.4561 -DE/DX = 0.0 ! ! D13 D(8,1,10,13) 170.9522 -DE/DX = 0.0 ! ! D14 D(1,3,4,5) 154.3588 -DE/DX = 0.0 ! ! D15 D(1,3,4,6) -89.4536 -DE/DX = 0.0 ! ! D16 D(1,3,4,7) 30.0425 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 72.8602 -DE/DX = 0.0 ! ! D18 D(8,3,4,6) -170.9522 -DE/DX = 0.0 ! ! D19 D(8,3,4,7) -51.4561 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -47.2184 -DE/DX = 0.0 ! ! D21 D(9,3,4,6) 68.9692 -DE/DX = 0.0 ! ! D22 D(9,3,4,7) -171.5347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132511 -0.207707 -0.084339 2 1 0 0.058775 -0.108465 0.997715 3 6 0 1.497695 -0.207707 -0.622448 4 6 0 1.894983 -0.765181 -1.947342 5 1 0 2.798650 -0.276613 -2.320408 6 1 0 2.145536 -1.824360 -1.778936 7 1 0 1.108224 -0.711180 -2.701248 8 35 0 0.676735 1.737203 -0.704433 9 1 0 2.289909 -0.108465 0.118278 10 6 0 -1.061932 -0.765181 -0.781826 11 1 0 -1.977111 -0.276613 -0.437966 12 1 0 -1.001176 -0.711180 -1.869795 13 1 0 -1.130192 -1.824360 -0.487756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089094 0.000000 3 C 1.467409 2.169163 0.000000 4 C 2.624475 3.532180 1.491294 0.000000 5 H 3.480381 4.306406 2.140164 1.092928 0.000000 6 H 3.088284 3.874101 2.090629 1.101362 1.765013 7 H 2.837907 3.891907 2.174071 1.091000 1.786457 8 Br 2.112669 2.585666 2.112669 3.048094 3.342059 9 H 2.169163 2.398201 1.089094 2.203186 2.496855 10 C 1.491294 2.203186 2.624475 3.178329 4.184498 11 H 2.140164 2.496855 3.480381 4.184498 5.133369 12 H 2.174071 3.115987 2.837907 2.897701 3.851049 13 H 2.090629 2.562140 3.088284 3.521922 4.603253 6 7 8 9 10 6 H 0.000000 7 H 1.779283 0.000000 8 Br 3.999583 3.188735 0.000000 9 H 2.562140 3.115987 2.585666 0.000000 10 C 3.521922 2.897701 3.048094 3.532180 0.000000 11 H 4.603253 3.851049 3.342059 4.306406 1.092928 12 H 3.339045 2.267351 3.188735 3.891907 1.091000 13 H 3.521013 3.339045 3.999583 3.874101 1.101362 11 12 13 11 H 0.000000 12 H 1.786457 0.000000 13 H 1.765013 1.779283 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979861 -0.039661 0.733705 2 1 0 -1.338634 -0.956620 1.199100 3 6 0 -0.979861 -0.039661 -0.733705 4 6 0 -0.979861 1.181874 -1.589164 5 1 0 -0.537975 0.972872 -2.566685 6 1 0 -2.035740 1.444094 -1.760507 7 1 0 -0.480050 2.038029 -1.133676 8 35 0 0.922899 -0.591523 -0.000000 9 1 0 -1.338634 -0.956620 -1.199100 10 6 0 -0.979861 1.181874 1.589164 11 1 0 -0.537975 0.972872 2.566685 12 1 0 -0.480050 2.038029 1.133676 13 1 0 -2.035740 1.444094 1.760507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1998692 2.5195020 1.8222019 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.15053 -62.11240 -56.63283 -56.62961 -56.62809 Alpha occ. eigenvalues -- -10.48574 -10.48541 -10.38302 -10.38301 -8.82338 Alpha occ. eigenvalues -- -6.77757 -6.76642 -6.76128 -2.89337 -2.89128 Alpha occ. eigenvalues -- -2.88716 -2.87828 -2.87791 -1.09555 -0.95763 Alpha occ. eigenvalues -- -0.95033 -0.86821 -0.76853 -0.72136 -0.65106 Alpha occ. eigenvalues -- -0.63926 -0.61488 -0.60005 -0.58336 -0.57081 Alpha occ. eigenvalues -- -0.54747 -0.52376 -0.50311 Alpha virt. eigenvalues -- -0.27152 -0.24479 -0.10206 -0.07041 -0.04010 Alpha virt. eigenvalues -- -0.02877 -0.02107 -0.01401 -0.00670 -0.00577 Alpha virt. eigenvalues -- 0.02048 0.08163 0.08872 0.14293 0.19499 Alpha virt. eigenvalues -- 0.21503 0.21775 0.24034 0.27928 0.28323 Alpha virt. eigenvalues -- 0.29729 0.30611 0.31665 0.34561 0.39218 Alpha virt. eigenvalues -- 0.47539 0.48940 0.50194 0.51210 0.55256 Alpha virt. eigenvalues -- 0.58445 0.59879 0.61175 0.67258 0.68303 Alpha virt. eigenvalues -- 0.71502 0.71891 0.73564 0.74098 0.76752 Alpha virt. eigenvalues -- 0.81961 0.85870 0.98352 1.08362 1.09573 Alpha virt. eigenvalues -- 1.27551 1.30660 1.31492 1.38184 1.45868 Alpha virt. eigenvalues -- 1.52925 1.59479 1.64433 1.72007 1.80444 Alpha virt. eigenvalues -- 1.84462 1.86933 1.90625 2.00700 2.07641 Alpha virt. eigenvalues -- 2.11031 2.14006 2.17181 2.22430 2.29326 Alpha virt. eigenvalues -- 2.47008 2.61023 3.89527 4.03646 4.13719 Alpha virt. eigenvalues -- 4.28017 8.41646 73.39298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095999 0.368972 0.298040 -0.041568 0.003988 -0.001915 2 H 0.368972 0.438940 -0.035885 0.002350 -0.000071 -0.000035 3 C 0.298040 -0.035885 5.095999 0.367531 -0.024915 -0.026801 4 C -0.041568 0.002350 0.367531 5.101489 0.374523 0.358821 5 H 0.003988 -0.000071 -0.024915 0.374523 0.454704 -0.019508 6 H -0.001915 -0.000035 -0.026801 0.358821 -0.019508 0.467390 7 H -0.005263 0.000040 -0.032719 0.379332 -0.021523 -0.019972 8 Br 0.127630 -0.018973 0.127630 -0.032089 -0.003799 0.003162 9 H -0.035885 -0.003086 0.368972 -0.028912 -0.002760 -0.001051 10 C 0.367531 -0.028912 -0.041568 -0.002740 0.000114 0.000244 11 H -0.024915 -0.002760 0.003988 0.000114 -0.000001 -0.000012 12 H -0.032719 0.003262 -0.005263 0.002090 -0.000032 -0.000104 13 H -0.026801 -0.001051 -0.001915 0.000244 -0.000012 0.000132 7 8 9 10 11 12 1 C -0.005263 0.127630 -0.035885 0.367531 -0.024915 -0.032719 2 H 0.000040 -0.018973 -0.003086 -0.028912 -0.002760 0.003262 3 C -0.032719 0.127630 0.368972 -0.041568 0.003988 -0.005263 4 C 0.379332 -0.032089 -0.028912 -0.002740 0.000114 0.002090 5 H -0.021523 -0.003799 -0.002760 0.000114 -0.000001 -0.000032 6 H -0.019972 0.003162 -0.001051 0.000244 -0.000012 -0.000104 7 H 0.475227 -0.000331 0.003262 0.002090 -0.000032 0.004214 8 Br -0.000331 34.644100 -0.018973 -0.032089 -0.003799 -0.000331 9 H 0.003262 -0.018973 0.438940 0.002350 -0.000071 0.000040 10 C 0.002090 -0.032089 0.002350 5.101489 0.374523 0.379332 11 H -0.000032 -0.003799 -0.000071 0.374523 0.454704 -0.021523 12 H 0.004214 -0.000331 0.000040 0.379332 -0.021523 0.475227 13 H -0.000104 0.003162 -0.000035 0.358821 -0.019508 -0.019972 13 1 C -0.026801 2 H -0.001051 3 C -0.001915 4 C 0.000244 5 H -0.000012 6 H 0.000132 7 H -0.000104 8 Br 0.003162 9 H -0.000035 10 C 0.358821 11 H -0.019508 12 H -0.019972 13 H 0.467390 Mulliken charges: 1 1 C -0.093093 2 H 0.277209 3 C -0.093093 4 C -0.481186 5 H 0.239291 6 H 0.239648 7 H 0.215780 8 Br 0.204700 9 H 0.277209 10 C -0.481186 11 H 0.239291 12 H 0.215780 13 H 0.239648 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184116 3 C 0.184116 4 C 0.213534 8 Br 0.204700 10 C 0.213534 Electronic spatial extent (au): = 691.0141 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4511 Y= 0.9923 Z= 0.0000 Tot= 3.5909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4773 YY= -36.2670 ZZ= -31.7545 XY= -2.6946 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0223 YY= -2.7674 ZZ= 1.7451 XY= -2.6946 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2561 YYY= -11.3453 ZZZ= 0.0000 XYY= 3.8535 XXY= -5.9709 XXZ= 0.0000 XZZ= -0.9174 YZZ= 0.8319 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.6721 YYYY= -211.5544 ZZZZ= -273.0339 XXXY= 58.8291 XXXZ= -0.0000 YYYX= 70.9459 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -73.9057 XXZZ= -85.7663 YYZZ= -78.7004 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 17.1573 N-N= 3.401208164391D+02 E-N=-7.161273912544D+03 KE= 2.711364388887D+03 Symmetry A' KE= 2.258472347227D+03 Symmetry A" KE= 4.528920416604D+02 B after Tr= -0.016321 -0.032381 -0.041407 Rot= 0.999571 0.027235 0.000000 -0.010735 Ang= 3.36 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,4,B4,3,A3,1,D2,0 H,4,B5,3,A4,1,D3,0 H,4,B6,3,A5,1,D4,0 Br,1,B7,2,A6,3,D5,0 H,3,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 Variables: B1=1.08909444 B2=1.46740905 B3=1.49129448 B4=1.0929278 B5=1.10136158 B6=1.09100049 B7=2.11266882 B8=1.08909444 B9=1.49129448 B10=1.0929278 B11=1.09100049 B12=1.10136158 A1=115.29783678 A2=125.00414456 A3=110.88068922 A4=106.51473742 A5=113.78465904 A6=103.01273871 A7=115.29783678 A8=116.39259341 A9=110.88068922 A10=113.78465904 A11=106.51473742 D1=158.63136985 D2=154.35881598 D3=-89.45356854 D4=30.04253148 D5=-73.43997806 D6=0. D7=160.53779633 D8=47.21841862 D9=171.53470313 D10=-68.96919686 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\14-Oc t-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Br(+1) R,S -bromonium of trans-2-butene\\1,1\C,0.1325106528,-0.2077068848,-0.0843 387824\H,0.0587747361,-0.1084648861,0.9977151663\C,1.4976948752,-0.207 7068859,-0.6224478545\C,1.8949834222,-0.7651813506,-1.9473415346\H,2.7 986502868,-0.2766133609,-2.3204081464\H,2.1455357441,-1.8243604707,-1. 7789359001\H,1.1082236574,-0.7111798086,-2.7012480139\Br,0.6767349585, 1.7372025745,-0.7044328327\H,2.2899085539,-0.1084648879,0.1182782898\C ,-1.0619316582,-0.7651813481,-0.7818264311\H,-1.9771106168,-0.27661335 7,-0.4379660361\H,-1.0011760648,-0.7111798068,-1.8697945672\H,-1.13019 16308,-1.824360468,-0.4877558606\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-2728.6524023\RMSD=2.726e-09\RMSF=2.859e-06\Dipole=0.0998368,-1.386 2842,0.2532864\Quadrupole=0.7064348,1.8002217,-2.5066565,0.009065,-1.4 994567,0.022998\PG=CS [SG(Br1),X(C4H8)]\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 9 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 14:59:57 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.chk" ------------------------------------------ C4H8Br(+1) R,S-bromonium of trans-2-butene ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1325106528,-0.2077068848,-0.0843387824 H,0,0.0587747361,-0.1084648861,0.9977151663 C,0,1.4976948752,-0.2077068859,-0.6224478545 C,0,1.8949834222,-0.7651813506,-1.9473415346 H,0,2.7986502868,-0.2766133609,-2.3204081464 H,0,2.1455357441,-1.8243604707,-1.7789359001 H,0,1.1082236574,-0.7111798086,-2.7012480139 Br,0,0.6767349585,1.7372025745,-0.7044328327 H,0,2.2899085539,-0.1084648879,0.1182782898 C,0,-1.0619316582,-0.7651813481,-0.7818264311 H,0,-1.9771106168,-0.276613357,-0.4379660361 H,0,-1.0011760648,-0.7111798068,-1.8697945672 H,0,-1.1301916308,-1.824360468,-0.4877558606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4674 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.1127 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.4913 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4913 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.1127 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.1014 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.091 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.091 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.1014 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2978 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 103.0127 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 116.3926 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 125.0041 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 114.4048 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 125.0041 calculate D2E/DX2 analytically ! ! A7 A(1,3,9) 115.2978 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 114.4048 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.3926 calculate D2E/DX2 analytically ! ! A10 A(8,3,9) 103.0127 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 110.8807 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 106.5147 calculate D2E/DX2 analytically ! ! A13 A(3,4,7) 113.7847 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 107.0976 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 109.7705 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 108.5008 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 110.8807 calculate D2E/DX2 analytically ! ! A18 A(1,10,12) 113.7847 calculate D2E/DX2 analytically ! ! A19 A(1,10,13) 106.5147 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 109.7705 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 107.0976 calculate D2E/DX2 analytically ! ! A22 A(12,10,13) 108.5008 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 158.6314 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 0.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,9) -158.6314 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,11) 47.2184 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) 171.5347 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,13) -68.9692 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) -154.3588 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,12) -30.0425 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,13) 89.4536 calculate D2E/DX2 analytically ! ! D11 D(8,1,10,11) -72.8602 calculate D2E/DX2 analytically ! ! D12 D(8,1,10,12) 51.4561 calculate D2E/DX2 analytically ! ! D13 D(8,1,10,13) 170.9522 calculate D2E/DX2 analytically ! ! D14 D(1,3,4,5) 154.3588 calculate D2E/DX2 analytically ! ! D15 D(1,3,4,6) -89.4536 calculate D2E/DX2 analytically ! ! D16 D(1,3,4,7) 30.0425 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 72.8602 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,6) -170.9522 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,7) -51.4561 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -47.2184 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,6) 68.9692 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,7) -171.5347 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 0.132511 -0.207707 -0.084339 2 1 0 0.058775 -0.108465 0.997715 3 6 0 1.497695 -0.207707 -0.622448 4 6 0 1.894983 -0.765181 -1.947342 5 1 0 2.798650 -0.276613 -2.320408 6 1 0 2.145536 -1.824360 -1.778936 7 1 0 1.108224 -0.711180 -2.701248 8 35 0 0.676735 1.737203 -0.704433 9 1 0 2.289909 -0.108465 0.118278 10 6 0 -1.061932 -0.765181 -0.781826 11 1 0 -1.977111 -0.276613 -0.437966 12 1 0 -1.001176 -0.711180 -1.869795 13 1 0 -1.130192 -1.824360 -0.487756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089094 0.000000 3 C 1.467409 2.169163 0.000000 4 C 2.624475 3.532180 1.491294 0.000000 5 H 3.480381 4.306406 2.140164 1.092928 0.000000 6 H 3.088284 3.874101 2.090629 1.101362 1.765013 7 H 2.837907 3.891907 2.174071 1.091000 1.786457 8 Br 2.112669 2.585666 2.112669 3.048094 3.342059 9 H 2.169163 2.398201 1.089094 2.203186 2.496855 10 C 1.491294 2.203186 2.624475 3.178329 4.184498 11 H 2.140164 2.496855 3.480381 4.184498 5.133369 12 H 2.174071 3.115987 2.837907 2.897701 3.851049 13 H 2.090629 2.562140 3.088284 3.521922 4.603253 6 7 8 9 10 6 H 0.000000 7 H 1.779283 0.000000 8 Br 3.999583 3.188735 0.000000 9 H 2.562140 3.115987 2.585666 0.000000 10 C 3.521922 2.897701 3.048094 3.532180 0.000000 11 H 4.603253 3.851049 3.342059 4.306406 1.092928 12 H 3.339045 2.267351 3.188735 3.891907 1.091000 13 H 3.521013 3.339045 3.999583 3.874101 1.101362 11 12 13 11 H 0.000000 12 H 1.786457 0.000000 13 H 1.765013 1.779283 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(Br),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979861 -0.039661 0.733705 2 1 0 -1.338634 -0.956620 1.199100 3 6 0 -0.979861 -0.039661 -0.733705 4 6 0 -0.979861 1.181874 -1.589164 5 1 0 -0.537975 0.972872 -2.566685 6 1 0 -2.035740 1.444094 -1.760507 7 1 0 -0.480050 2.038029 -1.133676 8 35 0 0.922899 -0.591523 0.000000 9 1 0 -1.338634 -0.956620 -1.199100 10 6 0 -0.979861 1.181874 1.589164 11 1 0 -0.537975 0.972872 2.566685 12 1 0 -0.480050 2.038029 1.133676 13 1 0 -2.035740 1.444094 1.760507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1998692 2.5195020 1.8222019 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 340.1208164391 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 60 46 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 60 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/533257/Gau-21208.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. 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) = -2728.65240228 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 106 NOA= 33 NOB= 33 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19748794D+02 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27238747. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.00D-14 4.17D-09 XBig12= 8.03D+01 5.08D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.00D-14 4.17D-09 XBig12= 1.74D+01 8.79D-01. 24 vectors produced by pass 2 Test12= 1.00D-14 4.17D-09 XBig12= 4.81D-01 1.38D-01. 24 vectors produced by pass 3 Test12= 1.00D-14 4.17D-09 XBig12= 3.37D-03 9.33D-03. 24 vectors produced by pass 4 Test12= 1.00D-14 4.17D-09 XBig12= 8.54D-06 4.12D-04. 18 vectors produced by pass 5 Test12= 1.00D-14 4.17D-09 XBig12= 1.07D-08 1.66D-05. 4 vectors produced by pass 6 Test12= 1.00D-14 4.17D-09 XBig12= 9.34D-12 3.98D-07. 1 vectors produced by pass 7 Test12= 1.00D-14 4.17D-09 XBig12= 8.97D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 143 with 24 vectors. Isotropic polarizability for W= 0.000000 58.12 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.15053 -62.11240 -56.63283 -56.62961 -56.62809 Alpha occ. eigenvalues -- -10.48574 -10.48541 -10.38302 -10.38301 -8.82338 Alpha occ. eigenvalues -- -6.77757 -6.76642 -6.76128 -2.89337 -2.89128 Alpha occ. eigenvalues -- -2.88716 -2.87828 -2.87791 -1.09555 -0.95763 Alpha occ. eigenvalues -- -0.95033 -0.86821 -0.76853 -0.72136 -0.65106 Alpha occ. eigenvalues -- -0.63926 -0.61488 -0.60005 -0.58336 -0.57081 Alpha occ. eigenvalues -- -0.54747 -0.52376 -0.50311 Alpha virt. eigenvalues -- -0.27152 -0.24479 -0.10206 -0.07041 -0.04010 Alpha virt. eigenvalues -- -0.02877 -0.02107 -0.01401 -0.00670 -0.00577 Alpha virt. eigenvalues -- 0.02048 0.08163 0.08872 0.14293 0.19499 Alpha virt. eigenvalues -- 0.21503 0.21775 0.24034 0.27928 0.28323 Alpha virt. eigenvalues -- 0.29729 0.30611 0.31665 0.34561 0.39218 Alpha virt. eigenvalues -- 0.47539 0.48940 0.50194 0.51210 0.55256 Alpha virt. eigenvalues -- 0.58445 0.59879 0.61175 0.67258 0.68303 Alpha virt. eigenvalues -- 0.71502 0.71891 0.73564 0.74098 0.76752 Alpha virt. eigenvalues -- 0.81961 0.85870 0.98352 1.08362 1.09573 Alpha virt. eigenvalues -- 1.27551 1.30660 1.31492 1.38184 1.45868 Alpha virt. eigenvalues -- 1.52925 1.59479 1.64433 1.72007 1.80444 Alpha virt. eigenvalues -- 1.84462 1.86933 1.90625 2.00700 2.07641 Alpha virt. eigenvalues -- 2.11031 2.14006 2.17181 2.22430 2.29326 Alpha virt. eigenvalues -- 2.47008 2.61023 3.89527 4.03646 4.13719 Alpha virt. eigenvalues -- 4.28017 8.41646 73.39298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095999 0.368972 0.298040 -0.041568 0.003988 -0.001915 2 H 0.368972 0.438940 -0.035885 0.002350 -0.000071 -0.000035 3 C 0.298040 -0.035885 5.095999 0.367531 -0.024915 -0.026801 4 C -0.041568 0.002350 0.367531 5.101489 0.374523 0.358821 5 H 0.003988 -0.000071 -0.024915 0.374523 0.454704 -0.019508 6 H -0.001915 -0.000035 -0.026801 0.358821 -0.019508 0.467390 7 H -0.005263 0.000040 -0.032719 0.379332 -0.021523 -0.019972 8 Br 0.127630 -0.018973 0.127630 -0.032089 -0.003799 0.003162 9 H -0.035885 -0.003086 0.368972 -0.028912 -0.002760 -0.001051 10 C 0.367531 -0.028912 -0.041568 -0.002740 0.000114 0.000244 11 H -0.024915 -0.002760 0.003988 0.000114 -0.000001 -0.000012 12 H -0.032719 0.003262 -0.005263 0.002090 -0.000032 -0.000104 13 H -0.026801 -0.001051 -0.001915 0.000244 -0.000012 0.000132 7 8 9 10 11 12 1 C -0.005263 0.127630 -0.035885 0.367531 -0.024915 -0.032719 2 H 0.000040 -0.018973 -0.003086 -0.028912 -0.002760 0.003262 3 C -0.032719 0.127630 0.368972 -0.041568 0.003988 -0.005263 4 C 0.379332 -0.032089 -0.028912 -0.002740 0.000114 0.002090 5 H -0.021523 -0.003799 -0.002760 0.000114 -0.000001 -0.000032 6 H -0.019972 0.003162 -0.001051 0.000244 -0.000012 -0.000104 7 H 0.475227 -0.000331 0.003262 0.002090 -0.000032 0.004214 8 Br -0.000331 34.644100 -0.018973 -0.032089 -0.003799 -0.000331 9 H 0.003262 -0.018973 0.438940 0.002350 -0.000071 0.000040 10 C 0.002090 -0.032089 0.002350 5.101489 0.374523 0.379332 11 H -0.000032 -0.003799 -0.000071 0.374523 0.454704 -0.021523 12 H 0.004214 -0.000331 0.000040 0.379332 -0.021523 0.475227 13 H -0.000104 0.003162 -0.000035 0.358821 -0.019508 -0.019972 13 1 C -0.026801 2 H -0.001051 3 C -0.001915 4 C 0.000244 5 H -0.000012 6 H 0.000132 7 H -0.000104 8 Br 0.003162 9 H -0.000035 10 C 0.358821 11 H -0.019508 12 H -0.019972 13 H 0.467390 Mulliken charges: 1 1 C -0.093093 2 H 0.277209 3 C -0.093093 4 C -0.481186 5 H 0.239291 6 H 0.239648 7 H 0.215780 8 Br 0.204700 9 H 0.277209 10 C -0.481186 11 H 0.239291 12 H 0.215780 13 H 0.239648 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184116 3 C 0.184116 4 C 0.213534 8 Br 0.204700 10 C 0.213534 APT charges: 1 1 C 0.424282 2 H 0.052811 3 C 0.424282 4 C -0.134525 5 H 0.085054 6 H 0.087271 7 H 0.060254 8 Br -0.150296 9 H 0.052811 10 C -0.134525 11 H 0.085054 12 H 0.060254 13 H 0.087271 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.477093 3 C 0.477093 4 C 0.098055 8 Br -0.150296 10 C 0.098055 Electronic spatial extent (au): = 691.0141 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4511 Y= 0.9923 Z= 0.0000 Tot= 3.5909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4773 YY= -36.2670 ZZ= -31.7545 XY= -2.6946 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0223 YY= -2.7674 ZZ= 1.7451 XY= -2.6946 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2561 YYY= -11.3453 ZZZ= -0.0000 XYY= 3.8535 XXY= -5.9709 XXZ= -0.0000 XZZ= -0.9174 YZZ= 0.8319 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.6721 YYYY= -211.5544 ZZZZ= -273.0339 XXXY= 58.8291 XXXZ= 0.0000 YYYX= 70.9459 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -73.9057 XXZZ= -85.7663 YYZZ= -78.7004 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 17.1573 N-N= 3.401208164391D+02 E-N=-7.161273915867D+03 KE= 2.711364389766D+03 Symmetry A' KE= 2.258472347860D+03 Symmetry A" KE= 4.528920419062D+02 Exact polarizability: 63.389 -11.308 52.079 0.000 -0.000 58.889 Approx polarizability: 118.182 -22.048 76.709 0.000 -0.000 81.551 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 --- -1.2467 -0.0142 -0.0103 -0.0051 1.6795 3.2340 Low frequencies --- 190.1765 199.8986 217.6592 Diagonal vibrational polarizability: 9.5482899 4.0577341 18.1353116 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 -- 190.1760 199.8986 217.6590 Red. masses -- 1.7572 1.6476 1.4471 Frc consts -- 0.0374 0.0388 0.0404 IR Inten -- 11.0684 2.7502 4.0659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.07 0.01 0.00 -0.00 -0.02 0.02 0.08 2 1 0.06 0.01 0.10 0.03 0.01 0.02 0.02 0.02 0.10 3 6 0.02 -0.03 0.07 0.01 0.00 0.00 0.02 -0.02 0.08 4 6 0.13 -0.05 0.04 -0.09 0.07 0.10 0.07 -0.04 0.04 5 1 -0.10 -0.20 -0.03 -0.41 0.11 -0.05 0.43 0.00 0.19 6 1 0.18 0.25 0.24 -0.12 0.20 0.46 0.08 -0.24 -0.33 7 1 0.47 -0.17 -0.09 0.14 -0.03 0.02 -0.22 0.05 0.18 8 35 0.00 -0.00 -0.04 0.03 -0.03 0.00 0.00 -0.00 -0.04 9 1 -0.06 -0.01 0.10 0.03 0.01 -0.02 -0.02 -0.02 0.10 10 6 -0.13 0.05 0.04 -0.09 0.07 -0.10 -0.07 0.04 0.04 11 1 0.10 0.20 -0.03 -0.41 0.11 0.05 -0.43 -0.00 0.19 12 1 -0.47 0.17 -0.09 0.14 -0.03 -0.02 0.22 -0.05 0.18 13 1 -0.18 -0.25 0.24 -0.12 0.20 -0.46 -0.08 0.24 -0.33 4 5 6 A' A' A" Frequencies -- 238.7661 296.0119 416.6728 Red. masses -- 1.5288 2.7123 3.3550 Frc consts -- 0.0513 0.1400 0.3432 IR Inten -- 3.0789 6.6886 32.2200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.00 -0.13 -0.00 0.31 -0.07 0.00 2 1 -0.03 -0.05 -0.02 0.01 -0.09 0.09 0.37 -0.08 0.02 3 6 -0.01 -0.05 -0.00 -0.00 -0.13 0.00 -0.31 0.07 0.00 4 6 0.08 -0.07 -0.04 0.09 0.01 0.21 0.04 0.03 -0.04 5 1 -0.21 -0.22 -0.13 0.28 0.21 0.25 0.19 -0.13 0.06 6 1 0.11 0.23 0.23 0.12 0.04 0.07 0.13 0.24 -0.31 7 1 0.43 -0.19 -0.18 0.01 -0.07 0.45 0.12 -0.05 0.02 8 35 -0.03 0.04 -0.00 -0.04 0.03 0.00 0.00 -0.00 0.02 9 1 -0.03 -0.05 0.02 0.01 -0.09 -0.09 -0.37 0.08 0.02 10 6 0.08 -0.07 0.04 0.09 0.01 -0.21 -0.04 -0.03 -0.04 11 1 -0.21 -0.22 0.13 0.28 0.21 -0.25 -0.19 0.13 0.06 12 1 0.43 -0.19 0.18 0.01 -0.07 -0.45 -0.12 0.05 0.02 13 1 0.11 0.23 -0.23 0.12 0.04 -0.07 -0.13 -0.24 -0.31 7 8 9 A' A" A' Frequencies -- 437.3052 543.2748 815.7884 Red. masses -- 4.6400 2.4474 2.4109 Frc consts -- 0.5228 0.4256 0.9453 IR Inten -- 37.3454 0.0764 7.7531 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.02 0.03 0.06 0.16 -0.15 0.01 0.13 -0.12 2 1 0.33 -0.02 -0.00 0.09 0.21 -0.04 -0.22 0.20 -0.17 3 6 0.36 -0.02 -0.03 -0.06 -0.16 -0.15 0.01 0.13 0.12 4 6 -0.01 -0.00 -0.02 0.01 -0.07 0.09 0.03 -0.11 0.14 5 1 -0.14 0.14 -0.11 0.04 0.30 0.03 -0.09 -0.35 0.14 6 1 -0.12 -0.31 0.20 0.02 0.04 0.17 -0.03 -0.36 0.13 7 1 -0.17 0.13 -0.10 -0.00 -0.25 0.44 -0.06 0.08 -0.13 8 35 -0.10 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.33 -0.02 0.00 -0.09 -0.21 -0.04 -0.22 0.20 0.17 10 6 -0.01 -0.00 0.02 -0.01 0.07 0.09 0.03 -0.11 -0.14 11 1 -0.14 0.14 0.11 -0.04 -0.30 0.03 -0.09 -0.35 -0.14 12 1 -0.17 0.13 0.10 0.00 0.25 0.44 -0.06 0.08 0.13 13 1 -0.12 -0.31 -0.20 -0.02 -0.04 0.17 -0.03 -0.36 -0.13 10 11 12 A" A' A" Frequencies -- 928.3170 954.1484 991.2169 Red. masses -- 1.5369 1.1717 1.3103 Frc consts -- 0.7804 0.6285 0.7585 IR Inten -- 37.3785 15.5877 21.4277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.05 0.01 0.03 -0.04 -0.03 0.06 0.03 2 1 -0.15 0.20 0.23 0.48 -0.09 0.07 0.55 -0.06 0.23 3 6 0.04 -0.06 0.05 0.01 0.03 0.04 0.03 -0.06 0.03 4 6 -0.09 0.07 -0.07 -0.06 0.01 0.04 0.03 0.06 -0.06 5 1 0.18 0.09 0.05 0.10 -0.29 0.17 -0.05 0.25 -0.14 6 1 0.06 0.45 -0.24 0.05 0.23 -0.22 -0.03 -0.10 0.10 7 1 0.15 -0.16 0.11 0.13 -0.04 -0.07 -0.08 0.11 -0.02 8 35 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.15 -0.20 0.23 0.48 -0.09 -0.07 -0.55 0.06 0.23 10 6 0.09 -0.07 -0.07 -0.06 0.01 -0.04 -0.03 -0.06 -0.06 11 1 -0.18 -0.09 0.05 0.10 -0.29 -0.17 0.05 -0.25 -0.14 12 1 -0.15 0.16 0.11 0.13 -0.04 0.07 0.08 -0.11 -0.02 13 1 -0.06 -0.45 -0.24 0.05 0.23 0.22 0.03 0.10 0.10 13 14 15 A' A' A" Frequencies -- 1051.1796 1076.7092 1084.0830 Red. masses -- 1.3313 1.4277 1.4736 Frc consts -- 0.8667 0.9752 1.0204 IR Inten -- 3.9474 34.8334 3.9544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.03 -0.08 0.07 0.01 -0.07 0.03 -0.07 2 1 0.08 0.06 0.39 0.51 -0.10 0.10 0.40 -0.16 -0.10 3 6 -0.04 -0.06 -0.03 -0.08 0.07 -0.01 0.07 -0.03 -0.07 4 6 0.05 0.07 0.03 0.06 -0.06 -0.02 -0.06 0.01 0.08 5 1 -0.14 -0.21 -0.00 -0.08 0.20 -0.13 0.06 -0.33 0.20 6 1 -0.03 -0.24 -0.01 -0.02 -0.15 0.25 0.02 0.07 -0.25 7 1 -0.05 0.31 -0.32 -0.14 -0.03 0.15 0.16 0.01 -0.17 8 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 9 1 0.08 0.06 -0.39 0.51 -0.10 -0.10 -0.40 0.16 -0.10 10 6 0.05 0.07 -0.03 0.06 -0.06 0.02 0.06 -0.01 0.08 11 1 -0.14 -0.21 0.00 -0.08 0.20 0.13 -0.06 0.33 0.20 12 1 -0.05 0.31 0.32 -0.14 -0.03 -0.15 -0.16 -0.01 -0.17 13 1 -0.03 -0.24 0.01 -0.02 -0.15 -0.25 -0.02 -0.07 -0.25 16 17 18 A" A' A" Frequencies -- 1192.9180 1254.8215 1407.0348 Red. masses -- 1.8007 1.6787 1.2094 Frc consts -- 1.5098 1.5573 1.4107 IR Inten -- 6.1107 2.6143 0.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.01 0.03 0.07 0.13 -0.00 -0.05 -0.05 2 1 -0.26 0.29 0.04 -0.11 0.32 0.53 -0.01 0.18 0.41 3 6 -0.06 -0.13 -0.01 0.03 0.07 -0.13 0.00 0.05 -0.05 4 6 0.04 0.10 0.04 -0.04 -0.08 0.02 -0.00 0.06 -0.01 5 1 -0.13 -0.16 0.02 0.06 -0.04 0.06 0.07 -0.29 0.10 6 1 -0.00 -0.14 -0.09 0.00 0.05 -0.04 -0.11 -0.30 0.14 7 1 -0.02 0.35 -0.34 0.07 -0.20 0.12 0.14 -0.15 0.19 8 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.26 -0.29 0.04 -0.11 0.32 -0.53 0.01 -0.18 0.41 10 6 -0.04 -0.10 0.04 -0.04 -0.08 -0.02 0.00 -0.06 -0.01 11 1 0.13 0.16 0.02 0.06 -0.04 -0.06 -0.07 0.29 0.10 12 1 0.02 -0.35 -0.34 0.07 -0.20 -0.12 -0.14 0.15 0.19 13 1 0.00 0.14 -0.09 0.00 0.05 0.04 0.11 0.30 0.14 19 20 21 A' A' A" Frequencies -- 1425.7850 1434.6865 1443.8433 Red. masses -- 1.5808 1.2598 1.3125 Frc consts -- 1.8933 1.5278 1.6121 IR Inten -- 35.3023 14.3984 22.4797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.13 0.01 -0.01 -0.08 -0.02 -0.07 -0.05 2 1 0.03 -0.20 -0.29 -0.03 0.14 0.18 0.01 0.14 0.40 3 6 -0.00 0.03 -0.13 0.01 -0.01 0.08 0.02 0.07 -0.05 4 6 0.02 -0.03 0.09 0.01 -0.07 0.01 0.02 -0.05 0.06 5 1 -0.35 0.11 -0.12 -0.12 0.25 -0.12 -0.31 0.13 -0.14 6 1 0.10 -0.01 -0.42 0.15 0.41 -0.12 0.13 0.16 -0.33 7 1 0.03 0.07 -0.11 -0.28 0.20 -0.15 -0.12 0.09 -0.05 8 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.03 -0.20 0.29 -0.03 0.14 -0.18 -0.01 -0.14 0.40 10 6 0.02 -0.03 -0.09 0.01 -0.07 -0.01 -0.02 0.05 0.06 11 1 -0.35 0.11 0.12 -0.12 0.25 0.12 0.31 -0.13 -0.14 12 1 0.03 0.07 0.11 -0.28 0.20 0.15 0.12 -0.09 -0.05 13 1 0.10 -0.01 0.42 0.15 0.41 0.12 -0.13 -0.16 -0.33 22 23 24 A" A' A" Frequencies -- 1474.5936 1499.6649 1506.2874 Red. masses -- 1.0429 1.1672 1.1135 Frc consts -- 1.3360 1.5466 1.4885 IR Inten -- 23.0967 20.2017 0.0834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.00 -0.01 -0.08 -0.01 0.03 0.03 2 1 -0.04 -0.04 -0.10 0.04 0.10 0.15 0.01 -0.07 -0.16 3 6 -0.01 -0.00 0.03 -0.00 -0.01 0.08 0.01 -0.03 0.03 4 6 -0.01 0.02 0.02 -0.02 0.01 0.01 0.03 0.04 -0.02 5 1 -0.14 0.26 -0.10 -0.06 0.36 -0.10 -0.35 -0.31 -0.12 6 1 -0.05 -0.34 -0.30 -0.04 -0.28 -0.25 0.04 0.02 -0.18 7 1 0.38 -0.20 -0.01 0.37 -0.18 -0.09 -0.17 -0.08 0.40 8 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.04 0.04 -0.10 0.04 0.10 -0.15 -0.01 0.07 -0.16 10 6 0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.03 -0.04 -0.02 11 1 0.14 -0.26 -0.10 -0.06 0.36 0.10 0.35 0.31 -0.12 12 1 -0.38 0.20 -0.01 0.37 -0.18 0.09 0.17 0.08 0.40 13 1 0.05 0.34 -0.30 -0.04 -0.28 0.25 -0.04 -0.02 -0.18 25 26 27 A' A" A' Frequencies -- 1526.3619 3038.6411 3040.1275 Red. masses -- 1.1219 1.0513 1.0525 Frc consts -- 1.5401 5.7194 5.7312 IR Inten -- 25.7858 10.4468 15.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 -0.01 0.07 0.09 0.00 0.00 -0.00 -0.00 -0.01 0.00 3 6 0.01 -0.01 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.03 0.04 -0.02 -0.04 0.02 -0.02 -0.04 0.02 -0.02 5 1 -0.36 -0.26 -0.14 -0.09 0.04 0.18 -0.09 0.04 0.17 6 1 0.03 -0.03 -0.21 0.62 -0.16 0.10 0.62 -0.16 0.10 7 1 -0.13 -0.13 0.43 -0.10 -0.16 -0.09 -0.09 -0.14 -0.08 8 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 -0.01 0.07 -0.09 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 10 6 0.03 0.04 0.02 0.04 -0.02 -0.02 -0.04 0.02 0.02 11 1 -0.36 -0.26 0.14 0.09 -0.04 0.18 -0.09 0.04 -0.17 12 1 -0.13 -0.13 -0.43 0.10 0.16 -0.09 -0.09 -0.14 0.08 13 1 0.03 -0.03 0.21 -0.62 0.16 0.10 0.62 -0.16 -0.10 28 29 30 A" A' A" Frequencies -- 3132.4653 3135.1356 3177.1815 Red. masses -- 1.0825 1.0824 1.1039 Frc consts -- 6.2584 6.2680 6.5651 IR Inten -- 0.2894 3.1249 0.5694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.01 2 1 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.12 0.30 -0.15 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.01 4 6 0.05 0.01 -0.02 0.05 0.01 -0.03 -0.01 -0.04 -0.04 5 1 -0.21 0.11 0.48 -0.22 0.11 0.51 -0.16 0.07 0.33 6 1 -0.25 0.07 -0.05 -0.24 0.06 -0.05 0.03 -0.01 -0.00 7 1 -0.17 -0.30 -0.16 -0.15 -0.26 -0.15 0.22 0.37 0.20 8 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.01 0.02 0.01 0.00 0.01 0.01 -0.12 -0.30 -0.15 10 6 -0.05 -0.01 -0.02 0.05 0.01 0.03 0.01 0.04 -0.04 11 1 0.21 -0.11 0.48 -0.22 0.11 -0.51 0.16 -0.07 0.33 12 1 0.17 0.30 -0.16 -0.15 -0.26 0.15 -0.22 -0.37 0.20 13 1 0.25 -0.07 -0.05 -0.24 0.06 0.05 -0.03 0.01 -0.00 31 32 33 A' A" A' Frequencies -- 3184.5248 3191.8628 3200.9690 Red. masses -- 1.1027 1.0926 1.0929 Frc consts -- 6.5884 6.5585 6.5977 IR Inten -- 2.5244 5.5126 4.7232 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.04 0.02 -0.02 -0.05 0.03 2 1 -0.10 -0.25 0.13 0.19 0.51 -0.26 0.20 0.54 -0.27 3 6 0.01 0.02 0.01 0.02 0.04 0.02 -0.02 -0.05 -0.03 4 6 -0.01 -0.04 -0.04 0.01 0.02 0.03 -0.01 -0.02 -0.02 5 1 -0.15 0.06 0.30 0.08 -0.04 -0.18 -0.06 0.03 0.13 6 1 0.04 -0.02 -0.00 -0.03 0.01 -0.00 0.03 -0.01 0.00 7 1 0.25 0.42 0.23 -0.14 -0.23 -0.12 0.12 0.20 0.10 8 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.10 -0.25 -0.13 -0.19 -0.51 -0.26 0.20 0.54 0.27 10 6 -0.01 -0.04 0.04 -0.01 -0.02 0.03 -0.01 -0.02 0.02 11 1 -0.15 0.06 -0.30 -0.08 0.04 -0.18 -0.06 0.03 -0.13 12 1 0.25 0.42 -0.23 0.14 0.23 -0.12 0.12 0.20 -0.10 13 1 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.03 -0.01 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 429.713667 716.308711 990.417815 X 0.807584 -0.000000 0.589752 Y -0.589752 0.000000 0.807584 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20156 0.12092 0.08745 Rotational constants (GHZ): 4.19987 2.51950 1.82220 Zero-point vibrational energy 291339.2 (Joules/Mol) 69.63174 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 273.62 287.61 313.16 343.53 425.90 (Kelvin) 599.50 629.18 781.65 1173.74 1335.64 1372.81 1426.14 1512.41 1549.14 1559.75 1716.34 1805.41 2024.41 2051.39 2064.19 2077.37 2121.61 2157.68 2167.21 2196.09 4371.93 4374.07 4506.92 4510.76 4571.26 4581.82 4592.38 4605.48 Zero-point correction= 0.110965 (Hartree/Particle) Thermal correction to Energy= 0.117524 Thermal correction to Enthalpy= 0.118468 Thermal correction to Gibbs Free Energy= 0.080154 Sum of electronic and zero-point Energies= -2728.541437 Sum of electronic and thermal Energies= -2728.534878 Sum of electronic and thermal Enthalpies= -2728.533934 Sum of electronic and thermal Free Energies= -2728.572248 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.747 22.798 80.639 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.213 Vibrational 71.970 16.837 12.813 Vibration 1 0.633 1.853 2.226 Vibration 2 0.638 1.840 2.134 Vibration 3 0.646 1.814 1.978 Vibration 4 0.657 1.781 1.812 Vibration 5 0.690 1.681 1.439 Vibration 6 0.780 1.434 0.903 Vibration 7 0.798 1.389 0.835 Vibration 8 0.898 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.135440D-36 -36.868254 -84.892293 Total V=0 0.148651D+15 14.172169 32.632625 Vib (Bot) 0.111170D-49 -49.954011 -115.023362 Vib (Bot) 1 0.105233D+01 0.022151 0.051004 Vib (Bot) 2 0.997520D+00 -0.001078 -0.002483 Vib (Bot) 3 0.909665D+00 -0.041119 -0.094679 Vib (Bot) 4 0.821685D+00 -0.085294 -0.196398 Vib (Bot) 5 0.643897D+00 -0.191184 -0.440217 Vib (Bot) 6 0.422477D+00 -0.374197 -0.861621 Vib (Bot) 7 0.396156D+00 -0.402134 -0.925947 Vib (Bot) 8 0.290725D+00 -0.536518 -1.235378 Vib (V=0) 0.122015D+02 1.086412 2.501556 Vib (V=0) 1 0.166507D+01 0.221433 0.509868 Vib (V=0) 2 0.161582D+01 0.208392 0.479840 Vib (V=0) 3 0.153802D+01 0.186963 0.430497 Vib (V=0) 4 0.146186D+01 0.164905 0.379707 Vib (V=0) 5 0.131523D+01 0.119002 0.274013 Vib (V=0) 6 0.115459D+01 0.062427 0.143744 Vib (V=0) 7 0.113792D+01 0.056111 0.129200 Vib (V=0) 8 0.107838D+01 0.032771 0.075458 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616400D+08 7.789863 17.936821 Rotational 0.197649D+06 5.295895 12.194248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008308 -0.000000905 0.000004473 2 1 -0.000002262 -0.000000083 0.000000776 3 6 0.000009125 -0.000000905 -0.000002399 4 6 0.000000932 0.000001297 0.000001044 5 1 0.000001335 0.000001166 0.000001890 6 1 -0.000000862 -0.000001926 0.000000092 7 1 -0.000003636 -0.000001803 0.000000393 8 35 -0.000002471 0.000004507 -0.000006269 9 1 0.000002183 -0.000000083 -0.000000976 10 6 0.000000031 0.000001297 0.000001399 11 1 0.000000314 0.000001166 0.000002292 12 1 0.000002926 -0.000001803 -0.000002193 13 1 0.000000694 -0.000001926 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009125 RMS 0.000002863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005981 RMS 0.000002195 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 --- 0.00206 0.00232 0.01276 0.01956 0.02476 Eigenvalues --- 0.03874 0.04119 0.04551 0.04638 0.06694 Eigenvalues --- 0.07746 0.09351 0.10548 0.10605 0.12799 Eigenvalues --- 0.13013 0.13791 0.14081 0.14969 0.16598 Eigenvalues --- 0.17620 0.21774 0.30916 0.31766 0.33273 Eigenvalues --- 0.33446 0.34896 0.34953 0.35395 0.35532 Eigenvalues --- 0.35912 0.35912 0.36741 Angle between quadratic step and forces= 68.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.77300 0.00001 0.00000 0.00002 0.00002 2.77302 R3 3.99237 0.00000 0.00000 0.00003 0.00003 3.99240 R4 2.81814 -0.00000 0.00000 -0.00000 -0.00000 2.81813 R5 2.81814 -0.00000 0.00000 -0.00000 -0.00000 2.81813 R6 3.99237 0.00000 0.00000 0.00003 0.00003 3.99240 R7 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R8 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R9 2.08127 0.00000 0.00000 0.00000 0.00000 2.08128 R10 2.06169 0.00000 0.00000 0.00001 0.00001 2.06170 R11 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R12 2.06169 0.00000 0.00000 0.00001 0.00001 2.06170 R13 2.08127 0.00000 0.00000 0.00000 0.00000 2.08128 A1 2.01233 0.00000 0.00000 0.00003 0.00003 2.01235 A2 1.79791 0.00000 0.00000 0.00003 0.00003 1.79794 A3 2.03143 -0.00000 0.00000 0.00001 0.00001 2.03144 A4 2.18173 -0.00000 0.00000 -0.00003 -0.00003 2.18171 A5 1.99674 -0.00000 0.00000 -0.00004 -0.00004 1.99670 A6 2.18173 -0.00000 0.00000 -0.00003 -0.00003 2.18171 A7 2.01233 0.00000 0.00000 0.00003 0.00003 2.01235 A8 1.99674 -0.00000 0.00000 -0.00004 -0.00004 1.99670 A9 2.03143 -0.00000 0.00000 0.00001 0.00001 2.03144 A10 1.79791 0.00000 0.00000 0.00003 0.00003 1.79794 A11 1.93523 -0.00000 0.00000 -0.00002 -0.00002 1.93522 A12 1.85903 0.00000 0.00000 0.00002 0.00002 1.85905 A13 1.98592 -0.00000 0.00000 -0.00002 -0.00002 1.98590 A14 1.86921 0.00000 0.00000 0.00002 0.00002 1.86922 A15 1.91586 0.00000 0.00000 0.00002 0.00002 1.91588 A16 1.89370 -0.00000 0.00000 -0.00002 -0.00002 1.89368 A17 1.93523 -0.00000 0.00000 -0.00002 -0.00002 1.93522 A18 1.98592 -0.00000 0.00000 -0.00002 -0.00002 1.98590 A19 1.85903 0.00000 0.00000 0.00002 0.00002 1.85905 A20 1.91586 0.00000 0.00000 0.00002 0.00002 1.91588 A21 1.86921 0.00000 0.00000 0.00002 0.00002 1.86922 A22 1.89370 -0.00000 0.00000 -0.00002 -0.00002 1.89368 D1 2.76864 0.00000 0.00000 0.00001 0.00001 2.76865 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -2.76864 -0.00000 0.00000 -0.00001 -0.00001 -2.76865 D5 0.82412 0.00000 0.00000 -0.00008 -0.00008 0.82404 D6 2.99385 0.00000 0.00000 -0.00008 -0.00008 2.99377 D7 -1.20374 -0.00000 0.00000 -0.00010 -0.00010 -1.20384 D8 -2.69407 0.00000 0.00000 -0.00006 -0.00006 -2.69413 D9 -0.52434 0.00000 0.00000 -0.00006 -0.00006 -0.52440 D10 1.56126 0.00000 0.00000 -0.00008 -0.00008 1.56118 D11 -1.27165 -0.00000 0.00000 -0.00010 -0.00010 -1.27175 D12 0.89808 -0.00000 0.00000 -0.00009 -0.00009 0.89798 D13 2.98368 -0.00000 0.00000 -0.00012 -0.00012 2.98356 D14 2.69407 -0.00000 0.00000 0.00006 0.00006 2.69413 D15 -1.56126 -0.00000 0.00000 0.00008 0.00008 -1.56118 D16 0.52434 -0.00000 0.00000 0.00006 0.00006 0.52440 D17 1.27165 0.00000 0.00000 0.00010 0.00010 1.27175 D18 -2.98368 0.00000 0.00000 0.00012 0.00012 -2.98356 D19 -0.89808 0.00000 0.00000 0.00009 0.00009 -0.89798 D20 -0.82412 -0.00000 0.00000 0.00008 0.00008 -0.82404 D21 1.20374 0.00000 0.00000 0.00010 0.00010 1.20384 D22 -2.99385 -0.00000 0.00000 0.00008 0.00008 -2.99377 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.172399D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4674 -DE/DX = 0.0 ! ! R3 R(1,8) 2.1127 -DE/DX = 0.0 ! ! R4 R(1,10) 1.4913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4913 -DE/DX = 0.0 ! ! R6 R(3,8) 2.1127 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1014 -DE/DX = 0.0 ! ! R10 R(4,7) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0929 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1014 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2978 -DE/DX = 0.0 ! ! A2 A(2,1,8) 103.0127 -DE/DX = 0.0 ! ! A3 A(2,1,10) 116.3926 -DE/DX = 0.0 ! ! A4 A(3,1,10) 125.0041 -DE/DX = 0.0 ! ! A5 A(8,1,10) 114.4048 -DE/DX = 0.0 ! ! A6 A(1,3,4) 125.0041 -DE/DX = 0.0 ! ! A7 A(1,3,9) 115.2978 -DE/DX = 0.0 ! ! A8 A(4,3,8) 114.4048 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.3926 -DE/DX = 0.0 ! ! A10 A(8,3,9) 103.0127 -DE/DX = 0.0 ! ! A11 A(3,4,5) 110.8807 -DE/DX = 0.0 ! ! A12 A(3,4,6) 106.5147 -DE/DX = 0.0 ! ! A13 A(3,4,7) 113.7847 -DE/DX = 0.0 ! ! A14 A(5,4,6) 107.0976 -DE/DX = 0.0 ! ! A15 A(5,4,7) 109.7705 -DE/DX = 0.0 ! ! A16 A(6,4,7) 108.5008 -DE/DX = 0.0 ! ! A17 A(1,10,11) 110.8807 -DE/DX = 0.0 ! ! A18 A(1,10,12) 113.7847 -DE/DX = 0.0 ! ! A19 A(1,10,13) 106.5147 -DE/DX = 0.0 ! ! A20 A(11,10,12) 109.7705 -DE/DX = 0.0 ! ! A21 A(11,10,13) 107.0976 -DE/DX = 0.0 ! ! A22 A(12,10,13) 108.5008 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 158.6314 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,3,9) -158.6314 -DE/DX = 0.0 ! ! D5 D(2,1,10,11) 47.2184 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) 171.5347 -DE/DX = 0.0 ! ! D7 D(2,1,10,13) -68.9692 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) -154.3588 -DE/DX = 0.0 ! ! D9 D(3,1,10,12) -30.0425 -DE/DX = 0.0 ! ! D10 D(3,1,10,13) 89.4536 -DE/DX = 0.0 ! ! D11 D(8,1,10,11) -72.8602 -DE/DX = 0.0 ! ! D12 D(8,1,10,12) 51.4561 -DE/DX = 0.0 ! ! D13 D(8,1,10,13) 170.9522 -DE/DX = 0.0 ! ! D14 D(1,3,4,5) 154.3588 -DE/DX = 0.0 ! ! D15 D(1,3,4,6) -89.4536 -DE/DX = 0.0 ! ! D16 D(1,3,4,7) 30.0425 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 72.8602 -DE/DX = 0.0 ! ! D18 D(8,3,4,6) -170.9522 -DE/DX = 0.0 ! ! D19 D(8,3,4,7) -51.4561 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -47.2184 -DE/DX = 0.0 ! ! D21 D(9,3,4,6) 68.9692 -DE/DX = 0.0 ! ! D22 D(9,3,4,7) -171.5347 -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 0.141277D+01 0.359089D+01 0.119779D+02 x 0.998369D-01 0.253760D+00 0.846452D+00 y -0.138628D+01 -0.352358D+01 -0.117534D+02 z 0.253286D+00 0.643790D+00 0.214745D+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 0.581187D+02 0.861230D+01 0.958248D+01 aniso 0.219287D+02 0.324950D+01 0.361556D+01 xx 0.570547D+02 0.845463D+01 0.940704D+01 yx 0.735100D+00 0.108931D+00 0.121202D+00 yy 0.702168D+02 0.104051D+02 0.115772D+02 zx -0.465270D+01 -0.689460D+00 -0.767127D+00 zy 0.186495D+01 0.276357D+00 0.307489D+00 zz 0.470847D+02 0.697723D+01 0.776321D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.23753132 -0.21369836 0.37427393 1 -0.03469203 1.81898352 0.54699973 6 2.87829129 -1.05982046 0.37427393 6 3.74086295 -3.66576399 1.01218537 1 5.54542317 -4.08769427 0.10051510 1 4.07215021 -3.69297144 3.06674143 1 2.36707761 -5.13243184 0.55156216 35 1.56053411 -0.62857359 -3.36959093 1 4.28112760 0.43615797 0.54699973 6 -1.97888010 -1.83310936 1.01218537 1 -3.69262543 -1.12774442 0.10051510 1 -1.71326425 -3.82505538 0.55156216 1 -2.26429111 -1.66272141 3.06674143 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141277D+01 0.359089D+01 0.119779D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.141277D+01 0.359089D+01 0.119779D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.581187D+02 0.861230D+01 0.958248D+01 aniso 0.219287D+02 0.324950D+01 0.361556D+01 xx 0.577758D+02 0.856148D+01 0.952594D+01 yx -0.347315D+01 -0.514667D+00 -0.572645D+00 yy 0.480488D+02 0.712010D+01 0.792218D+01 zx -0.200674D+01 -0.297369D+00 -0.330867D+00 zy -0.626308D+01 -0.928093D+00 -0.103264D+01 zz 0.685315D+02 0.101553D+02 0.112993D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\14-Oc t-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C4H8Br(+1) R,S-bromonium of trans-2-butene\\1,1\C,0.13251065 28,-0.2077068848,-0.0843387824\H,0.0587747361,-0.1084648861,0.99771516 63\C,1.4976948752,-0.2077068859,-0.6224478545\C,1.8949834222,-0.765181 3506,-1.9473415346\H,2.7986502868,-0.2766133609,-2.3204081464\H,2.1455 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IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 4 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 15:00:20 2020.