Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533249/Gau-29227.inp" -scrdir="/scratch/webmo-13362/533249/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29228. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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,R-bromonium of trans-2-butene ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 Br 2 B7 1 A6 3 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.51742 B2 1.7781 B3 1.51742 B4 1.11347 B5 1.11365 B6 1.11328 B7 1.9011 B8 1.11418 B9 1.11418 B10 1.11365 B11 1.11328 B12 1.11347 A1 111.98179 A2 111.98179 A3 110.30417 A4 110.42389 A5 110.38623 A6 116.65713 A7 111.92531 A8 121.9466 A9 110.42389 A10 110.38623 A11 110.30417 D1 141.00054 D2 173.97523 D3 -66.00599 D4 54.38944 D5 -68.79815 D6 -0.03861 D7 136.57328 D8 -66.00599 D9 54.38944 D10 173.97523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5174 estimate D2E/DX2 ! ! R2 R(1,11) 1.1136 estimate D2E/DX2 ! ! R3 R(1,12) 1.1133 estimate D2E/DX2 ! ! R4 R(1,13) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.7781 estimate D2E/DX2 ! ! R6 R(2,8) 1.9011 estimate D2E/DX2 ! ! R7 R(2,10) 1.1142 estimate D2E/DX2 ! ! R8 R(3,4) 1.5174 estimate D2E/DX2 ! ! R9 R(3,8) 1.9011 estimate D2E/DX2 ! ! R10 R(3,9) 1.1142 estimate D2E/DX2 ! ! R11 R(4,5) 1.1135 estimate D2E/DX2 ! ! R12 R(4,6) 1.1136 estimate D2E/DX2 ! ! R13 R(4,7) 1.1133 estimate D2E/DX2 ! ! A1 A(2,1,11) 110.4239 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.3862 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.3042 estimate D2E/DX2 ! ! A4 A(11,1,12) 108.8384 estimate D2E/DX2 ! ! A5 A(11,1,13) 108.579 estimate D2E/DX2 ! ! A6 A(12,1,13) 108.2502 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.9818 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.6571 estimate D2E/DX2 ! ! A9 A(1,2,10) 121.9466 estimate D2E/DX2 ! ! A10 A(3,2,10) 111.9253 estimate D2E/DX2 ! ! A11 A(8,2,10) 116.6033 estimate D2E/DX2 ! ! A12 A(2,3,4) 111.9818 estimate D2E/DX2 ! ! A13 A(2,3,9) 111.9253 estimate D2E/DX2 ! ! A14 A(4,3,8) 116.6571 estimate D2E/DX2 ! ! A15 A(4,3,9) 121.9466 estimate D2E/DX2 ! ! A16 A(8,3,9) 116.6033 estimate D2E/DX2 ! ! A17 A(3,4,5) 110.3042 estimate D2E/DX2 ! ! A18 A(3,4,6) 110.4239 estimate D2E/DX2 ! ! A19 A(3,4,7) 110.3862 estimate D2E/DX2 ! ! A20 A(5,4,6) 108.579 estimate D2E/DX2 ! ! A21 A(5,4,7) 108.2502 estimate D2E/DX2 ! ! A22 A(6,4,7) 108.8384 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -66.006 estimate D2E/DX2 ! ! D2 D(11,1,2,8) -134.8041 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 70.5673 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 54.3894 estimate D2E/DX2 ! ! D5 D(12,1,2,8) -14.4087 estimate D2E/DX2 ! ! D6 D(12,1,2,10) -169.0373 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 173.9752 estimate D2E/DX2 ! ! D8 D(13,1,2,8) 105.1771 estimate D2E/DX2 ! ! D9 D(13,1,2,10) -49.4515 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 141.0005 estimate D2E/DX2 ! ! D11 D(1,2,3,9) -0.0386 estimate D2E/DX2 ! ! D12 D(10,2,3,4) -0.0386 estimate D2E/DX2 ! ! D13 D(10,2,3,9) -141.0778 estimate D2E/DX2 ! ! D14 D(2,3,4,5) 173.9752 estimate D2E/DX2 ! ! D15 D(2,3,4,6) -66.006 estimate D2E/DX2 ! ! D16 D(2,3,4,7) 54.3894 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 105.1771 estimate D2E/DX2 ! ! D18 D(8,3,4,6) -134.8041 estimate D2E/DX2 ! ! D19 D(8,3,4,7) -14.4087 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -49.4515 estimate D2E/DX2 ! ! D21 D(9,3,4,6) 70.5673 estimate D2E/DX2 ! ! D22 D(9,3,4,7) -169.0373 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 6 0 0.000000 0.000000 1.517425 3 6 0 1.648841 0.000000 2.182990 4 6 0 1.766215 0.885514 3.409638 5 1 0 2.776369 0.781178 3.866268 6 1 0 1.609734 1.953250 3.134561 7 1 0 1.007705 0.595622 4.171227 8 35 0 0.614460 -1.584022 2.370353 9 1 0 2.421518 -0.000696 1.380260 10 1 0 -0.686623 0.649914 2.106971 11 1 0 0.424387 0.953458 -0.388622 12 1 0 0.607631 -0.848399 -0.387807 13 1 0 -1.038512 -0.109606 -0.386377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517425 0.000000 3 C 2.735713 1.778104 0.000000 4 C 3.940721 2.735713 1.517425 0.000000 5 H 4.823535 3.719614 2.171401 1.113466 0.000000 6 H 4.028883 3.003591 2.173063 1.113649 1.808365 7 H 4.332363 2.900500 2.172304 1.113279 1.804329 8 Br 2.916378 1.901098 1.901098 2.916378 3.536351 9 H 2.787269 2.425399 1.114184 2.309365 2.630111 10 H 2.309365 1.114184 2.425399 2.787269 3.886473 11 H 1.113649 2.173063 3.003591 4.028883 4.864729 12 H 1.113279 2.172304 2.900500 4.332363 5.045404 13 H 1.113466 2.171401 3.719614 4.823535 5.782024 6 7 8 9 10 6 H 0.000000 7 H 1.811151 0.000000 8 Br 3.753249 2.854581 0.000000 9 H 2.748539 3.184958 2.598588 0.000000 10 H 2.833352 2.671113 2.598588 3.257598 0.000000 11 H 3.849344 4.610914 3.753249 2.833352 2.748539 12 H 4.610914 4.798963 2.854581 2.671113 3.184958 13 H 4.864729 5.045404 3.536351 3.886473 2.630111 11 12 13 11 H 0.000000 12 H 1.811151 0.000000 13 H 1.808365 1.804329 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.970361 -1.200462 2 6 0 -0.598491 -0.657436 -0.730765 3 6 0 0.598491 0.657436 -0.730765 4 6 0 0.000000 1.970361 -1.200462 5 1 0 0.739802 2.794753 -1.086982 6 1 0 -0.293576 1.902150 -2.272551 7 1 0 -0.900226 2.224209 -0.596686 8 35 0 0.000000 -0.000000 0.949640 9 1 0 1.599212 0.309042 -1.075125 10 1 0 -1.599212 -0.309042 -1.075125 11 1 0 0.293576 -1.902150 -2.272551 12 1 0 0.900226 -2.224209 -0.596686 13 1 0 -0.739802 -2.794753 -1.086982 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4190522 3.2942673 1.8761024 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 349.9472325074 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= 7.29D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 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) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (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) = -2728.59317494 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.19162 -62.15309 -56.67237 -56.67125 -56.66828 Alpha occ. eigenvalues -- -10.47993 -10.47986 -10.37918 -10.37918 -8.86489 Alpha occ. eigenvalues -- -6.81550 -6.81204 -6.80181 -2.93369 -2.93356 Alpha occ. eigenvalues -- -2.92509 -2.92231 -2.92044 -1.12586 -0.93762 Alpha occ. eigenvalues -- -0.93737 -0.81427 -0.79626 -0.67864 -0.67147 Alpha occ. eigenvalues -- -0.61558 -0.61338 -0.59114 -0.57848 -0.57065 Alpha occ. eigenvalues -- -0.55849 -0.52068 -0.48204 Alpha virt. eigenvalues -- -0.25982 -0.19360 -0.13598 -0.07435 -0.07378 Alpha virt. eigenvalues -- -0.04314 -0.03991 -0.01161 0.00486 0.00972 Alpha virt. eigenvalues -- 0.01243 0.03682 0.04248 0.10146 0.19146 Alpha virt. eigenvalues -- 0.20338 0.21862 0.22965 0.25729 0.29642 Alpha virt. eigenvalues -- 0.30309 0.31473 0.35716 0.36180 0.42845 Alpha virt. eigenvalues -- 0.45674 0.48823 0.49906 0.51843 0.55512 Alpha virt. eigenvalues -- 0.56969 0.63669 0.66214 0.66903 0.69331 Alpha virt. eigenvalues -- 0.70082 0.70890 0.71831 0.74937 0.75498 Alpha virt. eigenvalues -- 0.77470 0.80906 0.90491 1.05610 1.17158 Alpha virt. eigenvalues -- 1.20979 1.28567 1.30601 1.38285 1.44676 Alpha virt. eigenvalues -- 1.62953 1.65251 1.69571 1.71737 1.77654 Alpha virt. eigenvalues -- 1.80174 1.83787 1.92657 1.97098 1.98552 Alpha virt. eigenvalues -- 2.07145 2.13297 2.13479 2.16700 2.21203 Alpha virt. eigenvalues -- 2.36543 2.43663 3.85330 3.97906 4.17208 Alpha virt. eigenvalues -- 4.17682 8.40506 73.89882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111404 0.333500 -0.030497 0.000521 -0.000064 0.000272 2 C 0.333500 5.185735 0.242996 -0.030497 0.003215 -0.006523 3 C -0.030497 0.242996 5.185735 0.333500 -0.031828 -0.029330 4 C 0.000521 -0.030497 0.333500 5.111404 0.373920 0.370170 5 H -0.000064 0.003215 -0.031828 0.373920 0.474873 -0.021912 6 H 0.000272 -0.006523 -0.029330 0.370170 -0.021912 0.473997 7 H 0.000104 -0.002861 -0.035275 0.376011 -0.020760 -0.021060 8 Br -0.044726 0.164908 0.164908 -0.044726 -0.001280 0.004448 9 H 0.003194 -0.022740 0.362870 -0.024047 -0.002350 0.000448 10 H -0.024047 0.362870 -0.022740 0.003194 -0.000010 0.000434 11 H 0.370170 -0.029330 -0.006523 0.000272 -0.000012 0.000087 12 H 0.376011 -0.035275 -0.002861 0.000104 0.000002 -0.000004 13 H 0.373920 -0.031828 0.003215 -0.000064 0.000001 -0.000012 7 8 9 10 11 12 1 C 0.000104 -0.044726 0.003194 -0.024047 0.370170 0.376011 2 C -0.002861 0.164908 -0.022740 0.362870 -0.029330 -0.035275 3 C -0.035275 0.164908 0.362870 -0.022740 -0.006523 -0.002861 4 C 0.376011 -0.044726 -0.024047 0.003194 0.000272 0.000104 5 H -0.020760 -0.001280 -0.002350 -0.000010 -0.000012 0.000002 6 H -0.021060 0.004448 0.000448 0.000434 0.000087 -0.000004 7 H 0.496396 -0.001381 0.002698 0.000979 -0.000004 -0.000001 8 Br -0.001381 34.462937 -0.026533 -0.026533 0.004448 -0.001381 9 H 0.002698 -0.026533 0.433974 0.000590 0.000434 0.000979 10 H 0.000979 -0.026533 0.000590 0.433974 0.000448 0.002698 11 H -0.000004 0.004448 0.000434 0.000448 0.473997 -0.021060 12 H -0.000001 -0.001381 0.000979 0.002698 -0.021060 0.496396 13 H 0.000002 -0.001280 -0.000010 -0.002350 -0.021912 -0.020760 13 1 C 0.373920 2 C -0.031828 3 C 0.003215 4 C -0.000064 5 H 0.000001 6 H -0.000012 7 H 0.000002 8 Br -0.001280 9 H -0.000010 10 H -0.002350 11 H -0.021912 12 H -0.020760 13 H 0.474873 Mulliken charges: 1 1 C -0.469760 2 C -0.134169 3 C -0.134169 4 C -0.469760 5 H 0.226206 6 H 0.228986 7 H 0.205151 8 Br 0.346190 9 H 0.270492 10 H 0.270492 11 H 0.228986 12 H 0.205151 13 H 0.226206 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190583 2 C 0.136322 3 C 0.136322 4 C 0.190583 8 Br 0.346190 Electronic spatial extent (au): = 676.3077 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0349 Tot= 2.0349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2596 YY= -32.2613 ZZ= -33.2007 XY= 1.2823 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0191 YY= 1.9792 ZZ= 1.0399 XY= 1.2823 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 24.8615 XYY= -0.0000 XXY= 0.0000 XXZ= 5.5648 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4834 XYZ= -0.1831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.3398 YYYY= -379.7054 ZZZZ= -274.4776 XXXY= -9.3930 XXXZ= 0.0000 YYYX= -2.5629 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -80.7546 XXZZ= -61.9762 YYZZ= -106.4316 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -3.4142 N-N= 3.499472325074D+02 E-N=-7.179584852716D+03 KE= 2.710998316261D+03 Symmetry A KE= 1.966981918080D+03 Symmetry B KE= 7.440163981815D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011762963 -0.010005465 -0.004954561 2 6 0.067593927 0.047184669 -0.002201388 3 6 -0.054198364 0.053876688 -0.030984154 4 6 0.009422045 -0.007655340 0.010753844 5 1 -0.011117593 0.002089212 -0.003267542 6 1 0.002695468 -0.011897961 -0.000122917 7 1 0.008697691 0.005737794 -0.007519739 8 35 -0.007325177 -0.055263998 0.018147052 9 1 -0.011524821 -0.009220475 0.014107442 10 1 0.007901791 -0.018113082 -0.005131915 11 1 -0.005404476 -0.008539850 0.006834086 12 1 -0.006492874 0.010896208 0.002057629 13 1 0.011515348 0.000911601 0.002282164 ------------------------------------------------------------------- Cartesian Forces: Max 0.067593927 RMS 0.022247104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060442262 RMS 0.012155988 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 --- 0.00535 0.00535 0.02069 0.02231 0.03417 Eigenvalues --- 0.05733 0.05733 0.05769 0.05769 0.10381 Eigenvalues --- 0.12102 0.13899 0.13980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17379 Eigenvalues --- 0.20053 0.20897 0.21589 0.30616 0.30616 Eigenvalues --- 0.32161 0.32161 0.32217 0.32217 0.32236 Eigenvalues --- 0.32236 0.32255 0.32255 RFO step: Lambda=-4.52974918D-02 EMin= 5.35453009D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.03662845 RMS(Int)= 0.00580513 Iteration 2 RMS(Cart)= 0.01052385 RMS(Int)= 0.00084185 Iteration 3 RMS(Cart)= 0.00002192 RMS(Int)= 0.00084163 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084163 ClnCor: largest displacement from symmetrization is 3.35D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86752 -0.00622 0.00000 -0.01222 -0.01222 2.85530 R2 2.10449 -0.01176 0.00000 -0.02208 -0.02208 2.08241 R3 2.10379 -0.01256 0.00000 -0.02358 -0.02358 2.08022 R4 2.10415 -0.01162 0.00000 -0.02182 -0.02182 2.08233 R5 3.36013 -0.06044 0.00000 -0.24247 -0.24338 3.11675 R6 3.59255 0.02690 0.00000 0.09191 0.09229 3.68485 R7 2.10550 -0.01815 0.00000 -0.03415 -0.03415 2.07136 R8 2.86752 -0.00622 0.00000 -0.01222 -0.01222 2.85530 R9 3.59255 0.02690 0.00000 0.09191 0.09229 3.68485 R10 2.10550 -0.01815 0.00000 -0.03415 -0.03415 2.07136 R11 2.10415 -0.01162 0.00000 -0.02182 -0.02182 2.08233 R12 2.10449 -0.01176 0.00000 -0.02208 -0.02208 2.08241 R13 2.10379 -0.01256 0.00000 -0.02358 -0.02358 2.08022 A1 1.92726 -0.00577 0.00000 -0.02144 -0.02138 1.90589 A2 1.92660 0.00428 0.00000 0.01595 0.01590 1.94250 A3 1.92517 0.00296 0.00000 0.01044 0.01036 1.93553 A4 1.89959 0.00040 0.00000 0.00038 0.00047 1.90006 A5 1.89506 0.00031 0.00000 -0.00195 -0.00193 1.89313 A6 1.88932 -0.00220 0.00000 -0.00342 -0.00359 1.88573 A7 1.95445 0.00800 0.00000 0.04593 0.04735 2.00180 A8 2.03605 -0.00051 0.00000 -0.00446 -0.00688 2.02917 A9 2.12837 -0.00006 0.00000 -0.00634 -0.00813 2.12024 A10 1.95347 -0.00671 0.00000 -0.00827 -0.00875 1.94472 A11 2.03511 -0.00582 0.00000 -0.03192 -0.03256 2.00256 A12 1.95445 0.00800 0.00000 0.04593 0.04735 2.00180 A13 1.95347 -0.00671 0.00000 -0.00827 -0.00875 1.94472 A14 2.03605 -0.00051 0.00000 -0.00446 -0.00688 2.02917 A15 2.12837 -0.00006 0.00000 -0.00634 -0.00813 2.12024 A16 2.03511 -0.00582 0.00000 -0.03192 -0.03256 2.00256 A17 1.92517 0.00296 0.00000 0.01044 0.01036 1.93553 A18 1.92726 -0.00577 0.00000 -0.02144 -0.02138 1.90589 A19 1.92660 0.00428 0.00000 0.01595 0.01590 1.94250 A20 1.89506 0.00031 0.00000 -0.00195 -0.00193 1.89313 A21 1.88932 -0.00220 0.00000 -0.00342 -0.00359 1.88573 A22 1.89959 0.00040 0.00000 0.00038 0.00047 1.90006 D1 -1.15202 0.00548 0.00000 0.00156 0.00069 -1.15133 D2 -2.35278 -0.01287 0.00000 -0.07407 -0.07286 -2.42563 D3 1.23163 0.00458 0.00000 0.04073 0.04044 1.27207 D4 0.94927 0.00502 0.00000 -0.00152 -0.00248 0.94680 D5 -0.25148 -0.01333 0.00000 -0.07715 -0.07602 -0.32750 D6 -2.95026 0.00412 0.00000 0.03765 0.03727 -2.91299 D7 3.03644 0.00690 0.00000 0.01105 0.01021 3.04665 D8 1.83569 -0.01146 0.00000 -0.06459 -0.06334 1.77235 D9 -0.86309 0.00599 0.00000 0.05021 0.04996 -0.81314 D10 2.46092 0.00138 0.00000 0.02383 0.02319 2.48411 D11 -0.00067 0.00000 0.00000 -0.00912 -0.00977 -0.01044 D12 -0.00067 0.00000 0.00000 -0.00912 -0.00977 -0.01044 D13 -2.46227 -0.00138 0.00000 -0.04208 -0.04272 -2.50499 D14 3.03644 0.00690 0.00000 0.01105 0.01021 3.04665 D15 -1.15202 0.00548 0.00000 0.00156 0.00069 -1.15133 D16 0.94927 0.00502 0.00000 -0.00152 -0.00248 0.94680 D17 1.83569 -0.01146 0.00000 -0.06459 -0.06334 1.77235 D18 -2.35278 -0.01287 0.00000 -0.07407 -0.07286 -2.42563 D19 -0.25148 -0.01333 0.00000 -0.07715 -0.07602 -0.32750 D20 -0.86309 0.00599 0.00000 0.05021 0.04996 -0.81314 D21 1.23163 0.00458 0.00000 0.04073 0.04044 1.27207 D22 -2.95026 0.00412 0.00000 0.03765 0.03727 -2.91299 Item Value Threshold Converged? Maximum Force 0.060442 0.000450 NO RMS Force 0.012156 0.000300 NO Maximum Displacement 0.129563 0.001800 NO RMS Displacement 0.042875 0.001200 NO Predicted change in Energy=-2.341793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020913 0.000660 0.011023 2 6 0 0.068080 0.020111 1.521122 3 6 0 1.587338 0.029509 2.162999 4 6 0 1.745258 0.884521 3.398725 5 1 0 2.752938 0.770155 3.829687 6 1 0 1.599299 1.942761 3.128268 7 1 0 1.010791 0.610042 4.171374 8 35 0 0.606932 -1.640816 2.389003 9 1 0 2.353278 0.009355 1.379165 10 1 0 -0.618062 0.642290 2.107269 11 1 0 0.432513 0.946521 -0.376607 12 1 0 0.608027 -0.836552 -0.396580 13 1 0 -1.015579 -0.102345 -0.348561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510961 0.000000 3 C 2.661865 1.649315 0.000000 4 C 3.902704 2.661865 1.510961 0.000000 5 H 4.757970 3.619462 2.164492 1.101920 0.000000 6 H 3.997533 2.936687 2.142993 1.101963 1.788261 7 H 4.319691 2.874119 2.168639 1.100803 1.782544 8 Br 2.948330 1.949938 1.949938 2.948330 3.534642 9 H 2.704037 2.289628 1.096114 2.283468 2.596845 10 H 2.283468 1.096114 2.289628 2.704037 3.787706 11 H 1.101963 2.142993 2.936687 3.997533 4.807118 12 H 1.100803 2.168639 2.874119 4.319691 5.004347 13 H 1.101920 2.164492 3.619462 4.757970 5.693921 6 7 8 9 10 6 H 0.000000 7 H 1.791801 0.000000 8 Br 3.791217 2.899364 0.000000 9 H 2.714020 3.155872 2.606254 0.000000 10 H 2.765926 2.629588 2.606254 3.124036 0.000000 11 H 3.825968 4.596929 3.791217 2.765926 2.714020 12 H 4.596929 4.808436 2.899364 2.629588 3.155872 13 H 4.807118 5.004347 3.534642 3.787706 2.596845 11 12 13 11 H 0.000000 12 H 1.791801 0.000000 13 H 1.788261 1.782544 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299265 -1.455914 -1.226958 2 6 0 0.000000 -0.824658 -0.783757 3 6 0 -0.000000 0.824658 -0.783757 4 6 0 -1.299265 1.455914 -1.226958 5 1 0 -1.263547 2.551202 -1.111660 6 1 0 -1.471612 1.222238 -2.289980 7 1 0 -2.148746 1.078497 -0.637291 8 35 0 -0.000000 -0.000000 0.983218 9 1 0 0.969121 1.225033 -1.103085 10 1 0 -0.969121 -1.225033 -1.103085 11 1 0 1.471612 -1.222238 -2.289980 12 1 0 2.148746 -1.078497 -0.637291 13 1 0 1.263547 -2.551202 -1.111660 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4149417 3.2566050 1.8413242 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 348.0450923117 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= 7.33D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.934905 -0.000000 0.000000 -0.354898 Ang= -41.57 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (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) = -2728.62126699 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0064 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 -0.012679333 -0.008923537 -0.000596573 2 6 0.066562867 0.034273518 0.001382837 3 6 -0.056518082 0.041508264 -0.026267318 4 6 0.010227567 -0.009573542 0.006670463 5 1 -0.004927140 0.001212597 -0.001294124 6 1 0.001312800 -0.003927459 -0.001331775 7 1 0.002435419 0.003240025 -0.003537877 8 35 -0.005278546 -0.039823415 0.013076824 9 1 -0.000212598 -0.009476170 0.008265005 10 1 -0.002665545 -0.012237661 -0.001134829 11 1 -0.002093947 -0.001965815 0.003266951 12 1 -0.001322502 0.005156254 0.000780789 13 1 0.005159039 0.000536942 0.000719628 ------------------------------------------------------------------- Cartesian Forces: Max 0.066562867 RMS 0.018911102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050129273 RMS 0.008897987 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= -2.81D-02 DEPred=-2.34D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1006D+00 Trust test= 1.20D+00 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00535 0.01616 0.02316 0.03517 Eigenvalues --- 0.05523 0.05638 0.05827 0.05832 0.06524 Eigenvalues --- 0.09495 0.14108 0.14191 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.17842 Eigenvalues --- 0.19523 0.21026 0.21620 0.30593 0.30616 Eigenvalues --- 0.32161 0.32190 0.32210 0.32217 0.32236 Eigenvalues --- 0.32247 0.32255 0.37863 RFO step: Lambda=-6.07750210D-03 EMin= 5.33160429D-03 Quartic linear search produced a step of 1.50837. Iteration 1 RMS(Cart)= 0.05749461 RMS(Int)= 0.04253412 Iteration 2 RMS(Cart)= 0.05379730 RMS(Int)= 0.01456262 Iteration 3 RMS(Cart)= 0.02316505 RMS(Int)= 0.00604749 Iteration 4 RMS(Cart)= 0.00009725 RMS(Int)= 0.00604651 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00604651 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00604651 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85530 -0.00376 -0.01842 -0.00094 -0.01937 2.83594 R2 2.08241 -0.00362 -0.03331 0.02390 -0.00941 2.07300 R3 2.08022 -0.00492 -0.03556 0.01772 -0.01784 2.06238 R4 2.08233 -0.00514 -0.03291 0.01201 -0.02090 2.06143 R5 3.11675 -0.05013 -0.36710 -0.15281 -0.52505 2.59171 R6 3.68485 0.01894 0.13921 0.02158 0.16252 3.84737 R7 2.07136 -0.00588 -0.05151 0.03477 -0.01674 2.05462 R8 2.85530 -0.00376 -0.01842 -0.00094 -0.01937 2.83594 R9 3.68485 0.01894 0.13921 0.02158 0.16252 3.84737 R10 2.07136 -0.00588 -0.05151 0.03477 -0.01674 2.05462 R11 2.08233 -0.00514 -0.03291 0.01201 -0.02090 2.06143 R12 2.08241 -0.00362 -0.03331 0.02390 -0.00941 2.07300 R13 2.08022 -0.00492 -0.03556 0.01772 -0.01784 2.06238 A1 1.90589 -0.00400 -0.03224 -0.00474 -0.03684 1.86905 A2 1.94250 0.00205 0.02399 -0.01256 0.01113 1.95363 A3 1.93553 0.00190 0.01563 0.00261 0.01799 1.95352 A4 1.90006 0.00043 0.00071 -0.00314 -0.00235 1.89771 A5 1.89313 0.00029 -0.00291 0.00511 0.00239 1.89552 A6 1.88573 -0.00067 -0.00541 0.01317 0.00715 1.89288 A7 2.00180 0.00593 0.07142 0.01497 0.09270 2.09450 A8 2.02917 -0.00142 -0.01038 -0.01090 -0.03515 1.99402 A9 2.12024 -0.00237 -0.01227 -0.03263 -0.06030 2.05994 A10 1.94472 -0.00153 -0.01320 0.06172 0.04677 1.99149 A11 2.00256 -0.00377 -0.04911 -0.01633 -0.07593 1.92663 A12 2.00180 0.00593 0.07142 0.01497 0.09270 2.09450 A13 1.94472 -0.00153 -0.01320 0.06172 0.04677 1.99149 A14 2.02917 -0.00142 -0.01038 -0.01090 -0.03515 1.99402 A15 2.12024 -0.00237 -0.01227 -0.03263 -0.06030 2.05994 A16 2.00256 -0.00377 -0.04911 -0.01633 -0.07593 1.92663 A17 1.93553 0.00190 0.01563 0.00261 0.01799 1.95352 A18 1.90589 -0.00400 -0.03224 -0.00474 -0.03684 1.86905 A19 1.94250 0.00205 0.02399 -0.01256 0.01113 1.95363 A20 1.89313 0.00029 -0.00291 0.00511 0.00239 1.89552 A21 1.88573 -0.00067 -0.00541 0.01317 0.00715 1.89288 A22 1.90006 0.00043 0.00071 -0.00314 -0.00235 1.89771 D1 -1.15133 0.00284 0.00104 -0.00543 -0.00855 -1.15988 D2 -2.42563 -0.01044 -0.10989 -0.03725 -0.13781 -2.56344 D3 1.27207 0.00537 0.06099 0.08341 0.13916 1.41123 D4 0.94680 0.00206 -0.00374 -0.02035 -0.02840 0.91839 D5 -0.32750 -0.01122 -0.11467 -0.05217 -0.15767 -0.48517 D6 -2.91299 0.00458 0.05622 0.06849 0.11930 -2.79368 D7 3.04665 0.00386 0.01540 -0.01035 0.00112 3.04777 D8 1.77235 -0.00942 -0.09554 -0.04216 -0.12814 1.64421 D9 -0.81314 0.00639 0.07535 0.07849 0.14883 -0.66431 D10 2.48411 0.00078 0.03498 0.01841 0.05413 2.53825 D11 -0.01044 -0.00076 -0.01473 -0.02501 -0.04342 -0.05386 D12 -0.01044 -0.00076 -0.01473 -0.02501 -0.04342 -0.05386 D13 -2.50499 -0.00230 -0.06444 -0.06842 -0.14097 -2.64596 D14 3.04665 0.00386 0.01540 -0.01035 0.00112 3.04777 D15 -1.15133 0.00284 0.00104 -0.00543 -0.00855 -1.15988 D16 0.94680 0.00206 -0.00374 -0.02035 -0.02840 0.91839 D17 1.77235 -0.00942 -0.09554 -0.04216 -0.12814 1.64421 D18 -2.42563 -0.01044 -0.10989 -0.03725 -0.13781 -2.56344 D19 -0.32750 -0.01122 -0.11467 -0.05217 -0.15767 -0.48517 D20 -0.81314 0.00639 0.07535 0.07849 0.14883 -0.66431 D21 1.27207 0.00537 0.06099 0.08341 0.13916 1.41123 D22 -2.91299 0.00458 0.05622 0.06849 0.11930 -2.79368 Item Value Threshold Converged? Maximum Force 0.050129 0.000450 NO RMS Force 0.008898 0.000300 NO Maximum Displacement 0.268611 0.001800 NO RMS Displacement 0.078965 0.001200 NO Predicted change in Energy=-3.877819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061854 0.009552 0.049390 2 6 0 0.210223 0.070235 1.541517 3 6 0 1.459863 0.090044 2.106267 4 6 0 1.704722 0.878686 3.359355 5 1 0 2.713959 0.727887 3.744940 6 1 0 1.582900 1.938174 3.102408 7 1 0 0.992656 0.624843 4.146500 8 35 0 0.595523 -1.726891 2.417267 9 1 0 2.272629 0.005068 1.389108 10 1 0 -0.541711 0.614159 2.107972 11 1 0 0.449320 0.954184 -0.351757 12 1 0 0.631006 -0.814805 -0.383707 13 1 0 -0.981219 -0.094920 -0.252372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500713 0.000000 3 C 2.488303 1.371473 0.000000 4 C 3.796087 2.488303 1.500713 0.000000 5 H 4.605080 3.399452 2.159826 1.090860 0.000000 6 H 3.918429 2.794605 2.103098 1.096986 1.776778 7 H 4.246326 2.775919 2.160288 1.091362 1.770523 8 Br 2.984440 2.035942 2.035942 2.984440 3.503772 9 H 2.585032 2.069057 1.087256 2.228811 2.503435 10 H 2.228811 1.087256 2.069057 2.585032 3.645817 11 H 1.096986 2.103098 2.794605 3.918429 4.686441 12 H 1.091362 2.160288 2.775919 4.246326 4.874866 13 H 1.090860 2.159826 3.399452 4.605080 5.505439 6 7 8 9 10 6 H 0.000000 7 H 1.778582 0.000000 8 Br 3.857076 2.945949 0.000000 9 H 2.673579 3.102525 2.620969 0.000000 10 H 2.693676 2.551469 2.620969 2.967872 0.000000 11 H 3.766231 4.542906 3.857076 2.693676 2.673579 12 H 4.542906 4.767195 2.945949 2.551469 3.102525 13 H 4.686441 4.874866 3.503772 3.645817 2.503435 11 12 13 11 H 0.000000 12 H 1.778582 0.000000 13 H 1.776778 1.770523 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240886 -1.436235 -1.265914 2 6 0 -0.000000 -0.685736 -0.879789 3 6 0 -0.000000 0.685736 -0.879789 4 6 0 -1.240886 1.436235 -1.265914 5 1 0 -1.124820 2.512418 -1.130513 6 1 0 -1.421818 1.234730 -2.328947 7 1 0 -2.110477 1.107891 -0.694012 8 35 0 0.000000 0.000000 1.037195 9 1 0 0.962137 1.129760 -1.123225 10 1 0 -0.962137 -1.129760 -1.123225 11 1 0 1.421818 -1.234730 -2.328947 12 1 0 2.110477 -1.107891 -0.694012 13 1 0 1.124820 -2.512418 -1.130513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7144071 3.0098996 1.8029387 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 346.8422516437 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= 7.39D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999947 0.000000 -0.000000 0.010299 Ang= 1.18 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) = -2728.63961438 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0063 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 -0.007877309 -0.004255005 -0.000487754 2 6 -0.061376084 0.015240463 -0.037880120 3 6 0.065979819 0.019491909 0.026475043 4 6 0.006666777 -0.004877724 0.003486670 5 1 0.000905871 0.000150290 -0.000133681 6 1 0.001174086 0.001483643 -0.000104188 7 1 -0.002459159 0.001860590 0.000272387 8 35 -0.002350450 -0.017732713 0.005822895 9 1 0.007137767 -0.007451549 0.004123957 10 1 -0.008989177 -0.006516210 0.000462639 11 1 -0.000779883 0.001490383 -0.000872394 12 1 0.002799587 0.000707727 -0.001115746 13 1 -0.000831844 0.000408196 -0.000049709 ------------------------------------------------------------------- Cartesian Forces: Max 0.065979819 RMS 0.017289465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081940063 RMS 0.011629060 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= -1.83D-02 DEPred=-3.88D-02 R= 4.73D-01 Trust test= 4.73D-01 RLast= 7.99D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.00535 0.02128 0.02487 0.03756 Eigenvalues --- 0.05455 0.05483 0.06014 0.06019 0.07790 Eigenvalues --- 0.11209 0.14694 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16718 0.19051 Eigenvalues --- 0.21442 0.21773 0.29089 0.30616 0.30847 Eigenvalues --- 0.32161 0.32194 0.32208 0.32217 0.32236 Eigenvalues --- 0.32248 0.32255 0.38412 RFO step: Lambda=-2.27837193D-02 EMin= 5.34094525D-03 Quartic linear search produced a step of -0.25216. Iteration 1 RMS(Cart)= 0.10117074 RMS(Int)= 0.00544332 Iteration 2 RMS(Cart)= 0.00529539 RMS(Int)= 0.00141518 Iteration 3 RMS(Cart)= 0.00001615 RMS(Int)= 0.00141502 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141502 ClnCor: largest displacement from symmetrization is 2.67D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83594 0.00324 0.00488 -0.00197 0.00291 2.83885 R2 2.07300 0.00133 0.00237 -0.00630 -0.00393 2.06907 R3 2.06238 0.00137 0.00450 -0.00877 -0.00427 2.05810 R4 2.06143 0.00077 0.00527 -0.01017 -0.00490 2.05653 R5 2.59171 0.08194 0.13240 0.08488 0.21696 2.80867 R6 3.84737 0.01041 -0.04098 0.10724 0.06637 3.91374 R7 2.05462 0.00320 0.00422 -0.00808 -0.00386 2.05075 R8 2.83594 0.00324 0.00488 -0.00197 0.00291 2.83885 R9 3.84737 0.01041 -0.04098 0.10724 0.06637 3.91374 R10 2.05462 0.00320 0.00422 -0.00808 -0.00386 2.05075 R11 2.06143 0.00077 0.00527 -0.01017 -0.00490 2.05653 R12 2.07300 0.00133 0.00237 -0.00630 -0.00393 2.06907 R13 2.06238 0.00137 0.00450 -0.00877 -0.00427 2.05810 A1 1.86905 0.00029 0.00929 -0.02095 -0.01166 1.85739 A2 1.95363 0.00067 -0.00281 0.01334 0.01052 1.96416 A3 1.95352 -0.00028 -0.00454 0.00961 0.00502 1.95855 A4 1.89771 -0.00085 0.00059 -0.00699 -0.00635 1.89136 A5 1.89552 -0.00067 -0.00060 -0.00661 -0.00725 1.88827 A6 1.89288 0.00075 -0.00180 0.01014 0.00829 1.90117 A7 2.09450 0.00916 -0.02338 0.07894 0.05226 2.14676 A8 1.99402 0.00512 0.00886 -0.01685 -0.00659 1.98743 A9 2.05994 -0.00814 0.01521 -0.04503 -0.03327 2.02667 A10 1.99149 0.00314 -0.01179 0.06420 0.04919 2.04068 A11 1.92663 0.00061 0.01915 -0.09832 -0.07704 1.84958 A12 2.09450 0.00916 -0.02338 0.07894 0.05226 2.14676 A13 1.99149 0.00314 -0.01179 0.06420 0.04919 2.04068 A14 1.99402 0.00512 0.00886 -0.01685 -0.00659 1.98743 A15 2.05994 -0.00814 0.01521 -0.04503 -0.03327 2.02667 A16 1.92663 0.00061 0.01915 -0.09832 -0.07704 1.84958 A17 1.95352 -0.00028 -0.00454 0.00961 0.00502 1.95855 A18 1.86905 0.00029 0.00929 -0.02095 -0.01166 1.85739 A19 1.95363 0.00067 -0.00281 0.01334 0.01052 1.96416 A20 1.89552 -0.00067 -0.00060 -0.00661 -0.00725 1.88827 A21 1.89288 0.00075 -0.00180 0.01014 0.00829 1.90117 A22 1.89771 -0.00085 0.00059 -0.00699 -0.00635 1.89136 D1 -1.15988 -0.00599 0.00216 -0.09331 -0.09056 -1.25044 D2 -2.56344 0.00061 0.03475 -0.11098 -0.07632 -2.63976 D3 1.41123 0.00276 -0.03509 0.11198 0.07646 1.48769 D4 0.91839 -0.00646 0.00716 -0.10742 -0.09971 0.81869 D5 -0.48517 0.00015 0.03976 -0.12508 -0.08547 -0.57064 D6 -2.79368 0.00230 -0.03008 0.09788 0.06732 -2.72637 D7 3.04777 -0.00519 -0.00028 -0.07756 -0.07727 2.97050 D8 1.64421 0.00142 0.03231 -0.09522 -0.06303 1.58118 D9 -0.66431 0.00357 -0.03753 0.12774 0.08976 -0.57455 D10 2.53825 0.00178 -0.01365 0.07197 0.06216 2.60040 D11 -0.05386 -0.00306 0.01095 -0.09170 -0.08088 -0.13473 D12 -0.05386 -0.00306 0.01095 -0.09170 -0.08088 -0.13473 D13 -2.64596 -0.00790 0.03555 -0.25536 -0.22391 -2.86987 D14 3.04777 -0.00519 -0.00028 -0.07756 -0.07727 2.97050 D15 -1.15988 -0.00599 0.00216 -0.09331 -0.09056 -1.25044 D16 0.91839 -0.00646 0.00716 -0.10742 -0.09971 0.81869 D17 1.64421 0.00142 0.03231 -0.09522 -0.06303 1.58118 D18 -2.56344 0.00061 0.03475 -0.11098 -0.07632 -2.63976 D19 -0.48517 0.00015 0.03976 -0.12508 -0.08547 -0.57064 D20 -0.66431 0.00357 -0.03753 0.12774 0.08976 -0.57455 D21 1.41123 0.00276 -0.03509 0.11198 0.07646 1.48769 D22 -2.79368 0.00230 -0.03008 0.09788 0.06732 -2.72637 Item Value Threshold Converged? Maximum Force 0.081940 0.000450 NO RMS Force 0.011629 0.000300 NO Maximum Displacement 0.280673 0.001800 NO RMS Displacement 0.103871 0.001200 NO Predicted change in Energy=-1.604313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005419 -0.001711 -0.010929 2 6 0 0.176139 0.107188 1.477614 3 6 0 1.506530 0.148024 2.138997 4 6 0 1.761408 0.891838 3.419053 5 1 0 2.741148 0.668323 3.836760 6 1 0 1.731425 1.957405 3.169079 7 1 0 1.001995 0.695070 4.174511 8 35 0 0.599796 -1.694658 2.406683 9 1 0 2.373019 -0.033861 1.511463 10 1 0 -0.657600 0.536151 2.024015 11 1 0 0.304805 0.965208 -0.428364 12 1 0 0.636334 -0.774375 -0.448055 13 1 0 -1.028692 -0.188389 -0.293942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502254 0.000000 3 C 2.626392 1.486282 0.000000 4 C 3.955591 2.626392 1.502254 0.000000 5 H 4.768425 3.529832 2.162729 1.088269 0.000000 6 H 4.114570 2.950131 2.094160 1.094905 1.768352 7 H 4.358506 2.881127 2.167287 1.089102 1.771847 8 Br 3.010681 2.071062 2.071062 3.010681 3.494881 9 H 2.815003 2.201664 1.085212 2.206782 2.456744 10 H 2.206782 1.085212 2.201664 2.815003 3.854219 11 H 1.094905 2.094160 2.950131 4.114570 4.920894 12 H 1.089102 2.167287 2.881127 4.358506 4.987109 13 H 1.088269 2.162729 3.529832 4.768425 5.657592 6 7 8 9 10 6 H 0.000000 7 H 1.771003 0.000000 8 Br 3.898640 2.999630 0.000000 9 H 2.669171 3.082673 2.589206 0.000000 10 H 3.006423 2.721056 2.589206 3.126065 0.000000 11 H 3.995159 4.663208 3.898640 3.006423 2.669171 12 H 4.663208 4.864267 2.999630 2.721056 3.082673 13 H 4.920894 4.987109 3.494881 3.854219 2.456744 11 12 13 11 H 0.000000 12 H 1.771003 0.000000 13 H 1.768352 1.771847 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214046 -1.561335 -1.241899 2 6 0 0.000000 -0.743141 -0.905125 3 6 0 -0.000000 0.743141 -0.905125 4 6 0 -1.214046 1.561335 -1.241899 5 1 0 -1.071404 2.618049 -1.024323 6 1 0 -1.371297 1.452539 -2.319977 7 1 0 -2.108436 1.212341 -0.727689 8 35 0 -0.000000 0.000000 1.028018 9 1 0 0.958682 1.234503 -1.036181 10 1 0 -0.958682 -1.234503 -1.036181 11 1 0 1.371297 -1.452539 -2.319977 12 1 0 2.108436 -1.212341 -0.727689 13 1 0 1.071404 -2.618049 -1.024323 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4111640 3.0499276 1.7458088 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 341.2532658629 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= 7.39D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999778 -0.000000 0.000000 0.021074 Ang= 2.42 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (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) = -2728.65071066 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0064 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 0.003146668 -0.000927319 0.004047161 2 6 0.009657345 0.002430866 -0.002956765 3 6 -0.008554491 0.005889491 0.000224607 4 6 -0.003579909 -0.002341218 -0.002973871 5 1 0.002429630 -0.002042878 -0.000703099 6 1 0.000970276 0.003667331 0.000144300 7 1 -0.003114714 0.001346633 0.001180445 8 35 -0.001286661 -0.009707072 0.003187513 9 1 0.000208798 -0.001672444 -0.004444711 10 1 -0.000252437 0.001343213 0.004552820 11 1 -0.000087269 0.002994423 -0.002331822 12 1 0.003243367 -0.000376026 -0.001499163 13 1 -0.002780603 -0.000605001 0.001572584 ------------------------------------------------------------------- Cartesian Forces: Max 0.009707072 RMS 0.003570284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013787929 RMS 0.002772368 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= -1.11D-02 DEPred=-1.60D-02 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5524D+00 Trust test= 6.92D-01 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.00535 0.02054 0.02315 0.03576 Eigenvalues --- 0.05329 0.05374 0.06078 0.06082 0.08331 Eigenvalues --- 0.11258 0.15304 0.15938 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.16884 0.18997 Eigenvalues --- 0.21513 0.21650 0.30335 0.30616 0.32112 Eigenvalues --- 0.32161 0.32200 0.32217 0.32236 0.32247 Eigenvalues --- 0.32255 0.37969 0.40670 RFO step: Lambda=-2.13819703D-03 EMin= 5.30156343D-03 Quartic linear search produced a step of -0.11218. Iteration 1 RMS(Cart)= 0.05733981 RMS(Int)= 0.00232238 Iteration 2 RMS(Cart)= 0.00239314 RMS(Int)= 0.00019964 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00019963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019963 ClnCor: largest displacement from symmetrization is 6.32D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83885 -0.00225 -0.00033 -0.00534 -0.00567 2.83318 R2 2.06907 0.00351 0.00044 0.00942 0.00987 2.07894 R3 2.05810 0.00275 0.00048 0.00715 0.00763 2.06573 R4 2.05653 0.00234 0.00055 0.00570 0.00625 2.06278 R5 2.80867 -0.01379 -0.02434 -0.00532 -0.02957 2.77910 R6 3.91374 0.00501 -0.00744 0.03964 0.03217 3.94591 R7 2.05075 0.00302 0.00043 0.00861 0.00905 2.05980 R8 2.83885 -0.00225 -0.00033 -0.00534 -0.00567 2.83318 R9 3.91374 0.00501 -0.00744 0.03964 0.03217 3.94591 R10 2.05075 0.00302 0.00043 0.00861 0.00905 2.05980 R11 2.05653 0.00234 0.00055 0.00570 0.00625 2.06278 R12 2.06907 0.00351 0.00044 0.00942 0.00987 2.07894 R13 2.05810 0.00275 0.00048 0.00715 0.00763 2.06573 A1 1.85739 0.00194 0.00131 0.00851 0.00981 1.86719 A2 1.96416 0.00070 -0.00118 0.00656 0.00538 1.96954 A3 1.95855 -0.00349 -0.00056 -0.01908 -0.01961 1.93894 A4 1.89136 -0.00113 0.00071 -0.00614 -0.00547 1.88589 A5 1.88827 0.00025 0.00081 -0.00249 -0.00165 1.88662 A6 1.90117 0.00176 -0.00093 0.01233 0.01144 1.91261 A7 2.14676 -0.00216 -0.00586 -0.00015 -0.00574 2.14102 A8 1.98743 -0.00113 0.00074 0.00687 0.00781 1.99523 A9 2.02667 0.00382 0.00373 0.00912 0.01351 2.04018 A10 2.04068 -0.00200 -0.00552 -0.00571 -0.01082 2.02986 A11 1.84958 -0.00181 0.00864 -0.02237 -0.01374 1.83585 A12 2.14676 -0.00216 -0.00586 -0.00015 -0.00574 2.14102 A13 2.04068 -0.00200 -0.00552 -0.00571 -0.01082 2.02986 A14 1.98743 -0.00113 0.00074 0.00687 0.00781 1.99523 A15 2.02667 0.00382 0.00373 0.00912 0.01351 2.04018 A16 1.84958 -0.00181 0.00864 -0.02237 -0.01374 1.83585 A17 1.95855 -0.00349 -0.00056 -0.01908 -0.01961 1.93894 A18 1.85739 0.00194 0.00131 0.00851 0.00981 1.86719 A19 1.96416 0.00070 -0.00118 0.00656 0.00538 1.96954 A20 1.88827 0.00025 0.00081 -0.00249 -0.00165 1.88662 A21 1.90117 0.00176 -0.00093 0.01233 0.01144 1.91261 A22 1.89136 -0.00113 0.00071 -0.00614 -0.00547 1.88589 D1 -1.25044 0.00001 0.01016 -0.09114 -0.08102 -1.33146 D2 -2.63976 -0.00156 0.00856 -0.10079 -0.09240 -2.73216 D3 1.48769 -0.00130 -0.00858 -0.08322 -0.09166 1.39603 D4 0.81869 0.00025 0.01119 -0.08957 -0.07837 0.74031 D5 -0.57064 -0.00133 0.00959 -0.09921 -0.08975 -0.66039 D6 -2.72637 -0.00106 -0.00755 -0.08165 -0.08901 -2.81538 D7 2.97050 0.00044 0.00867 -0.08286 -0.07420 2.89630 D8 1.58118 -0.00113 0.00707 -0.09250 -0.08558 1.49560 D9 -0.57455 -0.00087 -0.01007 -0.07493 -0.08484 -0.65939 D10 2.60040 -0.00092 -0.00697 -0.02196 -0.02933 2.57108 D11 -0.13473 -0.00083 0.00907 -0.03312 -0.02395 -0.15868 D12 -0.13473 -0.00083 0.00907 -0.03312 -0.02395 -0.15868 D13 -2.86987 -0.00075 0.02512 -0.04428 -0.01857 -2.88844 D14 2.97050 0.00044 0.00867 -0.08286 -0.07420 2.89630 D15 -1.25044 0.00001 0.01016 -0.09114 -0.08102 -1.33146 D16 0.81869 0.00025 0.01119 -0.08957 -0.07837 0.74031 D17 1.58118 -0.00113 0.00707 -0.09250 -0.08558 1.49560 D18 -2.63976 -0.00156 0.00856 -0.10079 -0.09240 -2.73216 D19 -0.57064 -0.00133 0.00959 -0.09921 -0.08975 -0.66039 D20 -0.57455 -0.00087 -0.01007 -0.07493 -0.08484 -0.65939 D21 1.48769 -0.00130 -0.00858 -0.08322 -0.09166 1.39603 D22 -2.72637 -0.00106 -0.00755 -0.08165 -0.08901 -2.81538 Item Value Threshold Converged? Maximum Force 0.013788 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.157081 0.001800 NO RMS Displacement 0.057379 0.001200 NO Predicted change in Energy=-1.545208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015886 0.007920 -0.001493 2 6 0 0.181038 0.097700 1.485931 3 6 0 1.498906 0.136952 2.137432 4 6 0 1.752806 0.896283 3.404995 5 1 0 2.704478 0.605133 3.853424 6 1 0 1.813836 1.961014 3.134997 7 1 0 0.950831 0.778193 4.138371 8 35 0 0.595786 -1.724909 2.416616 9 1 0 2.359930 -0.056408 1.497630 10 1 0 -0.649161 0.523617 2.049367 11 1 0 0.228454 1.007315 -0.409293 12 1 0 0.708277 -0.700738 -0.463390 13 1 0 -1.009341 -0.255859 -0.267700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499255 0.000000 3 C 2.605954 1.470636 0.000000 4 C 3.925588 2.605954 1.499255 0.000000 5 H 4.737676 3.497179 2.148773 1.091575 0.000000 6 H 4.109108 2.976136 2.102741 1.100126 1.774202 7 H 4.313458 2.844485 2.171483 1.093138 1.785056 8 Br 3.030880 2.088084 2.088084 3.030880 3.455445 9 H 2.783173 2.184366 1.089999 2.216813 2.471056 10 H 2.216813 1.089999 2.184366 2.783173 3.808958 11 H 1.100126 2.102741 2.976136 4.109108 4.946029 12 H 1.093138 2.171483 2.844485 4.313458 4.932039 13 H 1.091575 2.148773 3.497179 4.737676 5.614038 6 7 8 9 10 6 H 0.000000 7 H 1.774993 0.000000 8 Br 3.947879 3.058761 0.000000 9 H 2.655030 3.107352 2.596273 0.000000 10 H 3.051402 2.643619 2.596273 3.113756 0.000000 11 H 3.998121 4.610377 3.947879 3.051402 2.655030 12 H 4.610377 4.839657 3.058761 2.643619 3.107352 13 H 4.946029 4.932039 3.455445 3.808958 2.471056 11 12 13 11 H 0.000000 12 H 1.774993 0.000000 13 H 1.774202 1.785056 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211041 -1.544648 -1.266164 2 6 0 0.000000 -0.735318 -0.911018 3 6 0 0.000000 0.735318 -0.911018 4 6 0 -1.211041 1.544648 -1.266164 5 1 0 -1.086191 2.588348 -0.971817 6 1 0 -1.312150 1.508146 -2.361025 7 1 0 -2.130331 1.147721 -0.827637 8 35 0 -0.000000 0.000000 1.043311 9 1 0 0.969333 1.218303 -1.034372 10 1 0 -0.969333 -1.218303 -1.034372 11 1 0 1.312150 -1.508146 -2.361025 12 1 0 2.130331 -1.147721 -0.827637 13 1 0 1.086191 -2.588348 -0.971817 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4599940 2.9669175 1.7308992 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.9498175975 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= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001451 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -2728.65263620 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0064 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 0.000162160 -0.001898974 0.002077716 2 6 0.003727129 0.003226717 -0.003231397 3 6 -0.002600722 0.005271336 0.000440890 4 6 -0.000765131 -0.002650073 -0.000583944 5 1 0.000155818 -0.000167283 0.000464802 6 1 0.001087581 0.000071736 -0.000433157 7 1 -0.000654919 0.000703997 -0.000634841 8 35 -0.000598408 -0.004514622 0.001482468 9 1 -0.001064149 -0.000693595 -0.000817353 10 1 0.000930763 -0.000312721 0.001147798 11 1 -0.001003220 0.000564714 0.000224166 12 1 0.000849409 0.000763311 0.000153020 13 1 -0.000226311 -0.000364542 -0.000290167 ------------------------------------------------------------------- Cartesian Forces: Max 0.005271336 RMS 0.001745562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003991734 RMS 0.000962723 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.93D-03 DEPred=-1.55D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 1.4270D+00 1.1214D+00 Trust test= 1.25D+00 RLast= 3.74D-01 DXMaxT set to 1.12D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00535 0.02045 0.02314 0.03833 Eigenvalues --- 0.05340 0.05415 0.06073 0.06074 0.08214 Eigenvalues --- 0.11053 0.15081 0.15274 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16299 0.17340 0.19161 Eigenvalues --- 0.21517 0.21635 0.30248 0.30616 0.32112 Eigenvalues --- 0.32161 0.32199 0.32217 0.32236 0.32244 Eigenvalues --- 0.32255 0.36488 0.40552 RFO step: Lambda=-1.20349040D-03 EMin= 3.54417184D-03 Quartic linear search produced a step of 0.77687. Iteration 1 RMS(Cart)= 0.09387779 RMS(Int)= 0.00671910 Iteration 2 RMS(Cart)= 0.00698570 RMS(Int)= 0.00011094 Iteration 3 RMS(Cart)= 0.00002976 RMS(Int)= 0.00010875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010875 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83318 -0.00207 -0.00440 -0.00869 -0.01309 2.82009 R2 2.07894 0.00024 0.00766 -0.00393 0.00374 2.08267 R3 2.06573 -0.00002 0.00592 -0.00462 0.00131 2.06704 R4 2.06278 0.00037 0.00485 -0.00222 0.00263 2.06541 R5 2.77910 -0.00399 -0.02297 -0.00817 -0.03127 2.74783 R6 3.94591 0.00221 0.02499 0.01781 0.04284 3.98875 R7 2.05980 -0.00024 0.00703 -0.00594 0.00108 2.06088 R8 2.83318 -0.00207 -0.00440 -0.00869 -0.01309 2.82009 R9 3.94591 0.00221 0.02499 0.01781 0.04284 3.98875 R10 2.05980 -0.00024 0.00703 -0.00594 0.00108 2.06088 R11 2.06278 0.00037 0.00485 -0.00222 0.00263 2.06541 R12 2.07894 0.00024 0.00766 -0.00393 0.00374 2.08267 R13 2.06573 -0.00002 0.00592 -0.00462 0.00131 2.06704 A1 1.86719 -0.00043 0.00762 -0.01372 -0.00611 1.86108 A2 1.96954 -0.00036 0.00418 -0.00387 0.00029 1.96983 A3 1.93894 0.00047 -0.01523 0.01644 0.00120 1.94014 A4 1.88589 0.00030 -0.00425 0.00341 -0.00088 1.88501 A5 1.88662 -0.00024 -0.00128 -0.00536 -0.00663 1.87999 A6 1.91261 0.00024 0.00889 0.00222 0.01110 1.92371 A7 2.14102 0.00019 -0.00446 0.01594 0.01143 2.15245 A8 1.99523 -0.00056 0.00606 -0.01505 -0.00894 1.98629 A9 2.04018 0.00114 0.01049 -0.00332 0.00688 2.04705 A10 2.02986 -0.00120 -0.00841 0.00230 -0.00636 2.02350 A11 1.83585 -0.00089 -0.01067 -0.01747 -0.02821 1.80764 A12 2.14102 0.00019 -0.00446 0.01594 0.01143 2.15245 A13 2.02986 -0.00120 -0.00841 0.00230 -0.00636 2.02350 A14 1.99523 -0.00056 0.00606 -0.01505 -0.00894 1.98629 A15 2.04018 0.00114 0.01049 -0.00332 0.00688 2.04705 A16 1.83585 -0.00089 -0.01067 -0.01747 -0.02821 1.80764 A17 1.93894 0.00047 -0.01523 0.01644 0.00120 1.94014 A18 1.86719 -0.00043 0.00762 -0.01372 -0.00611 1.86108 A19 1.96954 -0.00036 0.00418 -0.00387 0.00029 1.96983 A20 1.88662 -0.00024 -0.00128 -0.00536 -0.00663 1.87999 A21 1.91261 0.00024 0.00889 0.00222 0.01110 1.92371 A22 1.88589 0.00030 -0.00425 0.00341 -0.00088 1.88501 D1 -1.33146 -0.00041 -0.06294 -0.09104 -0.15415 -1.48561 D2 -2.73216 -0.00108 -0.07178 -0.09144 -0.16306 -2.89523 D3 1.39603 -0.00031 -0.07121 -0.05000 -0.12122 1.27481 D4 0.74031 -0.00053 -0.06089 -0.09796 -0.15900 0.58131 D5 -0.66039 -0.00121 -0.06973 -0.09836 -0.16791 -0.82831 D6 -2.81538 -0.00043 -0.06915 -0.05693 -0.12608 -2.94145 D7 2.89630 -0.00012 -0.05765 -0.08541 -0.14321 2.75309 D8 1.49560 -0.00080 -0.06649 -0.08581 -0.15212 1.34347 D9 -0.65939 -0.00002 -0.06591 -0.04437 -0.11029 -0.76968 D10 2.57108 0.00060 -0.02278 0.03966 0.01682 2.58790 D11 -0.15868 -0.00001 -0.01861 0.00011 -0.01854 -0.17722 D12 -0.15868 -0.00001 -0.01861 0.00011 -0.01854 -0.17722 D13 -2.88844 -0.00063 -0.01443 -0.03945 -0.05390 -2.94234 D14 2.89630 -0.00012 -0.05765 -0.08541 -0.14321 2.75309 D15 -1.33146 -0.00041 -0.06294 -0.09104 -0.15415 -1.48561 D16 0.74031 -0.00053 -0.06089 -0.09796 -0.15900 0.58131 D17 1.49560 -0.00080 -0.06649 -0.08581 -0.15212 1.34347 D18 -2.73216 -0.00108 -0.07178 -0.09144 -0.16306 -2.89523 D19 -0.66039 -0.00121 -0.06973 -0.09836 -0.16791 -0.82831 D20 -0.65939 -0.00002 -0.06591 -0.04437 -0.11029 -0.76968 D21 1.39603 -0.00031 -0.07121 -0.05000 -0.12122 1.27481 D22 -2.81538 -0.00043 -0.06915 -0.05693 -0.12608 -2.94145 Item Value Threshold Converged? Maximum Force 0.003992 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.302210 0.001800 NO RMS Displacement 0.093968 0.001200 NO Predicted change in Energy=-1.184692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014212 0.010201 0.004907 2 6 0 0.191191 0.110651 1.483296 3 6 0 1.492325 0.150945 2.131219 4 6 0 1.754470 0.893926 3.398620 5 1 0 2.633388 0.497854 3.913603 6 1 0 1.973758 1.935796 3.113923 7 1 0 0.892982 0.901801 4.072591 8 35 0 0.594166 -1.737133 2.420630 9 1 0 2.349607 -0.068503 1.493836 10 1 0 -0.641716 0.514000 2.060291 11 1 0 0.069214 1.037686 -0.389911 12 1 0 0.798525 -0.579916 -0.477874 13 1 0 -0.970396 -0.391096 -0.248245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492329 0.000000 3 C 2.593420 1.454090 0.000000 4 C 3.914940 2.593420 1.492329 0.000000 5 H 4.730306 3.467081 2.144590 1.092967 0.000000 6 H 4.148942 3.027813 2.093604 1.102104 1.772646 7 H 4.255965 2.796941 2.166085 1.093828 1.793728 8 Br 3.037308 2.110755 2.110755 3.037308 3.373805 9 H 2.770772 2.165865 1.090572 2.215550 2.501313 10 H 2.215550 1.090572 2.165865 2.770772 3.763154 11 H 1.102104 2.093604 3.027813 4.148942 5.038516 12 H 1.093828 2.166085 2.796941 4.255965 4.879896 13 H 1.092967 2.144590 3.467081 4.730306 5.576600 6 7 8 9 10 6 H 0.000000 7 H 1.776588 0.000000 8 Br 3.984261 3.127657 0.000000 9 H 2.604450 3.116605 2.593231 0.000000 10 H 3.157903 2.560281 2.593231 3.099709 0.000000 11 H 4.087878 4.539932 3.984261 3.157903 2.604450 12 H 4.539932 4.786558 3.127657 2.560281 3.116605 13 H 5.038516 4.879896 3.373805 3.763154 2.501313 11 12 13 11 H 0.000000 12 H 1.776588 0.000000 13 H 1.772646 1.793728 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199443 -1.546941 -1.270577 2 6 0 0.000000 -0.727045 -0.929763 3 6 0 -0.000000 0.727045 -0.929763 4 6 0 -1.199443 1.546941 -1.270577 5 1 0 -1.123578 2.551899 -0.847634 6 1 0 -1.212881 1.645177 -2.368211 7 1 0 -2.137454 1.076603 -0.961742 8 35 0 -0.000000 0.000000 1.051825 9 1 0 0.975853 1.204060 -1.027309 10 1 0 -0.975853 -1.204060 -1.027309 11 1 0 1.212881 -1.645177 -2.368211 12 1 0 2.137454 -1.076603 -0.961742 13 1 0 1.123578 -2.551899 -0.847634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4823616 2.9260084 1.7204792 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.9921675942 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= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.001935 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -2728.65387051 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0064 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 0.000414997 -0.000362977 -0.000211619 2 6 -0.005516779 -0.000125839 -0.001942868 3 6 0.005465167 -0.000263537 0.002070728 4 6 -0.000471173 -0.000060839 0.000350788 5 1 -0.000473585 0.000430969 0.000400462 6 1 0.000792864 -0.000711481 0.000000255 7 1 0.000464594 -0.000085894 -0.000390239 8 35 -0.000000727 -0.000005484 0.000001801 9 1 -0.000319985 0.000793897 0.000075744 10 1 0.000491146 0.000497402 -0.000499768 11 1 -0.000935724 -0.000366310 0.000353660 12 1 -0.000440135 0.000270416 0.000329647 13 1 0.000529341 -0.000010324 -0.000538590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005516779 RMS 0.001384777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005840270 RMS 0.000861733 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.23D-03 DEPred=-1.18D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.8860D+00 1.8783D+00 Trust test= 1.04D+00 RLast= 6.26D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00272 0.00535 0.02223 0.02278 0.03794 Eigenvalues --- 0.05336 0.05381 0.06127 0.06130 0.08141 Eigenvalues --- 0.11293 0.15092 0.15389 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16292 0.17302 0.19216 Eigenvalues --- 0.21524 0.21658 0.30250 0.30616 0.32114 Eigenvalues --- 0.32161 0.32209 0.32217 0.32236 0.32245 Eigenvalues --- 0.32255 0.38834 0.43500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-4.11786250D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.54100 -0.54100 Iteration 1 RMS(Cart)= 0.05102345 RMS(Int)= 0.00198282 Iteration 2 RMS(Cart)= 0.00204435 RMS(Int)= 0.00005079 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00005076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005076 ClnCor: largest displacement from symmetrization is 4.66D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82009 0.00015 -0.00708 0.00431 -0.00277 2.81732 R2 2.08267 -0.00051 0.00202 -0.00161 0.00041 2.08309 R3 2.06704 -0.00061 0.00071 -0.00134 -0.00064 2.06640 R4 2.06541 -0.00035 0.00142 -0.00099 0.00043 2.06584 R5 2.74783 0.00584 -0.01692 0.02981 0.01285 2.76068 R6 3.98875 0.00006 0.02318 -0.01450 0.00870 3.99745 R7 2.06088 -0.00046 0.00059 -0.00063 -0.00004 2.06084 R8 2.82009 0.00015 -0.00708 0.00431 -0.00277 2.81732 R9 3.98875 0.00006 0.02318 -0.01450 0.00870 3.99745 R10 2.06088 -0.00046 0.00059 -0.00063 -0.00004 2.06084 R11 2.06541 -0.00035 0.00142 -0.00099 0.00043 2.06584 R12 2.08267 -0.00051 0.00202 -0.00161 0.00041 2.08309 R13 2.06704 -0.00061 0.00071 -0.00134 -0.00064 2.06640 A1 1.86108 -0.00019 -0.00331 0.00270 -0.00061 1.86047 A2 1.96983 -0.00019 0.00016 -0.00011 0.00004 1.96986 A3 1.94014 0.00087 0.00065 0.00203 0.00267 1.94281 A4 1.88501 0.00037 -0.00048 0.00438 0.00390 1.88891 A5 1.87999 -0.00048 -0.00359 -0.00307 -0.00667 1.87332 A6 1.92371 -0.00040 0.00601 -0.00569 0.00030 1.92402 A7 2.15245 0.00040 0.00618 -0.00596 0.00017 2.15262 A8 1.98629 0.00028 -0.00484 0.00306 -0.00178 1.98451 A9 2.04705 -0.00026 0.00372 0.00160 0.00518 2.05223 A10 2.02350 -0.00005 -0.00344 -0.00255 -0.00611 2.01739 A11 1.80764 0.00028 -0.01526 0.01742 0.00212 1.80976 A12 2.15245 0.00040 0.00618 -0.00596 0.00017 2.15262 A13 2.02350 -0.00005 -0.00344 -0.00255 -0.00611 2.01739 A14 1.98629 0.00028 -0.00484 0.00306 -0.00178 1.98451 A15 2.04705 -0.00026 0.00372 0.00160 0.00518 2.05223 A16 1.80764 0.00028 -0.01526 0.01742 0.00212 1.80976 A17 1.94014 0.00087 0.00065 0.00203 0.00267 1.94281 A18 1.86108 -0.00019 -0.00331 0.00270 -0.00061 1.86047 A19 1.96983 -0.00019 0.00016 -0.00011 0.00004 1.96986 A20 1.87999 -0.00048 -0.00359 -0.00307 -0.00667 1.87332 A21 1.92371 -0.00040 0.00601 -0.00569 0.00030 1.92402 A22 1.88501 0.00037 -0.00048 0.00438 0.00390 1.88891 D1 -1.48561 -0.00068 -0.08340 -0.00225 -0.08572 -1.57133 D2 -2.89523 -0.00002 -0.08822 0.00457 -0.08359 -2.97881 D3 1.27481 -0.00045 -0.06558 -0.02372 -0.08929 1.18552 D4 0.58131 -0.00046 -0.08602 0.00478 -0.08131 0.50000 D5 -0.82831 0.00020 -0.09084 0.01160 -0.07918 -0.90748 D6 -2.94145 -0.00023 -0.06821 -0.01668 -0.08488 -3.02634 D7 2.75309 -0.00046 -0.07748 -0.00125 -0.07880 2.67429 D8 1.34347 0.00020 -0.08230 0.00557 -0.07666 1.26681 D9 -0.76968 -0.00022 -0.05967 -0.02271 -0.08237 -0.85205 D10 2.58790 0.00036 0.00910 -0.00359 0.00545 2.59335 D11 -0.17722 0.00018 -0.01003 0.01677 0.00672 -0.17049 D12 -0.17722 0.00018 -0.01003 0.01677 0.00672 -0.17049 D13 -2.94234 -0.00001 -0.02916 0.03713 0.00800 -2.93434 D14 2.75309 -0.00046 -0.07748 -0.00125 -0.07880 2.67429 D15 -1.48561 -0.00068 -0.08340 -0.00225 -0.08572 -1.57133 D16 0.58131 -0.00046 -0.08602 0.00478 -0.08131 0.50000 D17 1.34347 0.00020 -0.08230 0.00557 -0.07666 1.26681 D18 -2.89523 -0.00002 -0.08822 0.00457 -0.08359 -2.97881 D19 -0.82831 0.00020 -0.09084 0.01160 -0.07918 -0.90748 D20 -0.76968 -0.00022 -0.05967 -0.02271 -0.08237 -0.85205 D21 1.27481 -0.00045 -0.06558 -0.02372 -0.08929 1.18552 D22 -2.94145 -0.00023 -0.06821 -0.01668 -0.08488 -3.02634 Item Value Threshold Converged? Maximum Force 0.005840 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.174539 0.001800 NO RMS Displacement 0.051007 0.001200 NO Predicted change in Energy=-2.282681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010342 0.009189 0.004873 2 6 0 0.188243 0.112785 1.481452 3 6 0 1.495826 0.152986 2.131692 4 6 0 1.757983 0.892248 3.399537 5 1 0 2.588431 0.447669 3.954316 6 1 0 2.063376 1.911705 3.112206 7 1 0 0.873588 0.967373 4.038226 8 35 0 0.593986 -1.738490 2.421076 9 1 0 2.348915 -0.063597 1.487775 10 1 0 -0.639421 0.521186 2.062381 11 1 0 -0.023148 1.041076 -0.381396 12 1 0 0.835417 -0.513471 -0.486859 13 1 0 -0.941814 -0.464446 -0.248392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490861 0.000000 3 C 2.598210 1.460890 0.000000 4 C 3.918901 2.598210 1.490861 0.000000 5 H 4.736761 3.462384 2.145363 1.093194 0.000000 6 H 4.182109 3.067832 2.092036 1.102323 1.768681 7 H 4.234530 2.781566 2.164551 1.093491 1.793828 8 Br 3.038594 2.115357 2.115357 3.038594 3.332855 9 H 2.770057 2.167868 1.090549 2.217583 2.530333 10 H 2.217583 1.090549 2.167868 2.770057 3.742172 11 H 1.102323 2.092036 3.067832 4.182109 5.096163 12 H 1.093491 2.164551 2.781566 4.234530 4.870409 13 H 1.093194 2.145363 3.462384 4.736761 5.563931 6 7 8 9 10 6 H 0.000000 7 H 1.779009 0.000000 8 Br 3.995083 3.164656 0.000000 9 H 2.573349 3.121584 2.599248 0.000000 10 H 3.215709 2.528288 2.599248 3.098757 0.000000 11 H 4.161350 4.510280 3.995083 3.215709 2.573349 12 H 4.510280 4.761381 3.164656 2.528288 3.121584 13 H 5.096163 4.870409 3.332855 3.742172 2.530333 11 12 13 11 H 0.000000 12 H 1.779009 0.000000 13 H 1.768681 1.793828 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199050 -1.549750 -1.269763 2 6 0 0.000000 -0.730445 -0.932591 3 6 0 -0.000000 0.730445 -0.932591 4 6 0 -1.199050 1.549750 -1.269763 5 1 0 -1.161821 2.527747 -0.782721 6 1 0 -1.166015 1.723258 -2.357844 7 1 0 -2.139319 1.044511 -1.032381 8 35 0 0.000000 0.000000 1.052652 9 1 0 0.978318 1.201444 -1.034336 10 1 0 -0.978318 -1.201444 -1.034336 11 1 0 1.166015 -1.723258 -2.357844 12 1 0 2.139319 -1.044511 -1.032381 13 1 0 1.161821 -2.527747 -0.782721 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4724254 2.9220075 1.7169608 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.5807299655 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= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000063 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -2728.65412923 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0064 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 0.000116736 0.000137452 -0.000530254 2 6 -0.001378836 0.000018537 0.000893027 3 6 0.001271075 -0.000831530 -0.000626064 4 6 -0.000039697 0.000443757 0.000339402 5 1 -0.000271304 0.000315851 0.000220481 6 1 0.000211137 -0.000746989 0.000033752 7 1 0.000494215 -0.000351644 -0.000120922 8 35 0.000178226 0.001344603 -0.000441528 9 1 0.000042821 0.000383138 0.000749059 10 1 -0.000009172 -0.000129281 -0.000832418 11 1 -0.000383115 -0.000550485 0.000392300 12 1 -0.000552264 -0.000086298 0.000264729 13 1 0.000320180 0.000052891 -0.000341564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378836 RMS 0.000552291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001970581 RMS 0.000433305 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= -2.59D-04 DEPred=-2.28D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 3.1588D+00 1.0535D+00 Trust test= 1.13D+00 RLast= 3.51D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00257 0.00535 0.02235 0.02274 0.03791 Eigenvalues --- 0.05324 0.05363 0.06073 0.06128 0.08172 Eigenvalues --- 0.11227 0.15383 0.15657 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16481 0.17188 0.19315 Eigenvalues --- 0.21505 0.21654 0.30296 0.30616 0.32112 Eigenvalues --- 0.32161 0.32217 0.32231 0.32236 0.32246 Eigenvalues --- 0.32255 0.37713 0.39610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-6.12512982D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18272 -0.18501 0.00229 Iteration 1 RMS(Cart)= 0.01083470 RMS(Int)= 0.00007622 Iteration 2 RMS(Cart)= 0.00007896 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81732 0.00030 -0.00048 0.00136 0.00088 2.81820 R2 2.08309 -0.00064 0.00007 -0.00206 -0.00199 2.08110 R3 2.06640 -0.00049 -0.00012 -0.00145 -0.00157 2.06483 R4 2.06584 -0.00022 0.00007 -0.00068 -0.00061 2.06523 R5 2.76068 0.00197 0.00242 0.00273 0.00515 2.76583 R6 3.99745 -0.00074 0.00149 -0.00578 -0.00429 3.99315 R7 2.06084 -0.00048 -0.00001 -0.00160 -0.00161 2.05923 R8 2.81732 0.00030 -0.00048 0.00136 0.00088 2.81820 R9 3.99745 -0.00074 0.00149 -0.00578 -0.00429 3.99315 R10 2.06084 -0.00048 -0.00001 -0.00160 -0.00161 2.05923 R11 2.06584 -0.00022 0.00007 -0.00068 -0.00061 2.06523 R12 2.08309 -0.00064 0.00007 -0.00206 -0.00199 2.08110 R13 2.06640 -0.00049 -0.00012 -0.00145 -0.00157 2.06483 A1 1.86047 -0.00021 -0.00010 -0.00012 -0.00021 1.86025 A2 1.96986 -0.00006 0.00001 0.00038 0.00038 1.97025 A3 1.94281 0.00053 0.00049 0.00129 0.00178 1.94459 A4 1.88891 0.00030 0.00072 0.00319 0.00391 1.89282 A5 1.87332 -0.00022 -0.00120 -0.00144 -0.00264 1.87068 A6 1.92402 -0.00035 0.00003 -0.00320 -0.00317 1.92085 A7 2.15262 0.00026 0.00001 0.00092 0.00093 2.15355 A8 1.98451 0.00008 -0.00031 -0.00296 -0.00326 1.98125 A9 2.05223 -0.00068 0.00093 -0.00365 -0.00272 2.04951 A10 2.01739 0.00050 -0.00110 0.00428 0.00318 2.02056 A11 1.80976 0.00029 0.00045 0.00187 0.00232 1.81208 A12 2.15262 0.00026 0.00001 0.00092 0.00093 2.15355 A13 2.01739 0.00050 -0.00110 0.00428 0.00318 2.02056 A14 1.98451 0.00008 -0.00031 -0.00296 -0.00326 1.98125 A15 2.05223 -0.00068 0.00093 -0.00365 -0.00272 2.04951 A16 1.80976 0.00029 0.00045 0.00187 0.00232 1.81208 A17 1.94281 0.00053 0.00049 0.00129 0.00178 1.94459 A18 1.86047 -0.00021 -0.00010 -0.00012 -0.00021 1.86025 A19 1.96986 -0.00006 0.00001 0.00038 0.00038 1.97025 A20 1.87332 -0.00022 -0.00120 -0.00144 -0.00264 1.87068 A21 1.92402 -0.00035 0.00003 -0.00320 -0.00317 1.92085 A22 1.88891 0.00030 0.00072 0.00319 0.00391 1.89282 D1 -1.57133 -0.00035 -0.01531 -0.00444 -0.01975 -1.59109 D2 -2.97881 -0.00007 -0.01490 -0.00188 -0.01678 -2.99559 D3 1.18552 0.00001 -0.01604 0.00114 -0.01491 1.17061 D4 0.50000 -0.00015 -0.01449 -0.00039 -0.01488 0.48512 D5 -0.90748 0.00013 -0.01408 0.00217 -0.01190 -0.91939 D6 -3.02634 0.00021 -0.01522 0.00519 -0.01003 -3.03637 D7 2.67429 -0.00024 -0.01407 -0.00333 -0.01740 2.65688 D8 1.26681 0.00003 -0.01366 -0.00077 -0.01443 1.25238 D9 -0.85205 0.00012 -0.01480 0.00225 -0.01256 -0.86460 D10 2.59335 0.00030 0.00096 0.00858 0.00955 2.60290 D11 -0.17049 0.00018 0.00127 0.00468 0.00595 -0.16454 D12 -0.17049 0.00018 0.00127 0.00468 0.00595 -0.16454 D13 -2.93434 0.00007 0.00159 0.00078 0.00236 -2.93198 D14 2.67429 -0.00024 -0.01407 -0.00333 -0.01740 2.65688 D15 -1.57133 -0.00035 -0.01531 -0.00444 -0.01975 -1.59109 D16 0.50000 -0.00015 -0.01449 -0.00039 -0.01488 0.48512 D17 1.26681 0.00003 -0.01366 -0.00077 -0.01443 1.25238 D18 -2.97881 -0.00007 -0.01490 -0.00188 -0.01678 -2.99559 D19 -0.90748 0.00013 -0.01408 0.00217 -0.01190 -0.91939 D20 -0.85205 0.00012 -0.01480 0.00225 -0.01256 -0.86460 D21 1.18552 0.00001 -0.01604 0.00114 -0.01491 1.17061 D22 -3.02634 0.00021 -0.01522 0.00519 -0.01003 -3.03637 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.039740 0.001800 NO RMS Displacement 0.010836 0.001200 NO Predicted change in Energy=-3.075910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008007 0.007395 0.003135 2 6 0 0.187536 0.116907 1.479560 3 6 0 1.497628 0.157127 2.130871 4 6 0 1.759958 0.891318 3.402169 5 1 0 2.579769 0.436504 3.963791 6 1 0 2.083000 1.905260 3.118685 7 1 0 0.873302 0.975193 4.035185 8 35 0 0.594899 -1.731603 2.418814 9 1 0 2.352201 -0.057747 1.489798 10 1 0 -0.641383 0.525327 2.057078 11 1 0 -0.044177 1.036910 -0.384391 12 1 0 0.837772 -0.505686 -0.488942 13 1 0 -0.936785 -0.480692 -0.248866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491326 0.000000 3 C 2.601663 1.463613 0.000000 4 C 3.924804 2.601663 1.491326 0.000000 5 H 4.741824 3.463571 2.146783 1.092870 0.000000 6 H 4.196920 3.078591 2.091508 1.101271 1.765851 7 H 4.235893 2.781753 2.164584 1.092658 1.790898 8 Br 3.033820 2.113086 2.113086 3.033820 3.320745 9 H 2.776627 2.171723 1.089698 2.215545 2.533123 10 H 2.215545 1.089698 2.171723 2.776627 3.744231 11 H 1.101271 2.091508 3.078591 4.196920 5.113929 12 H 1.092658 2.164584 2.781753 4.235893 4.873305 13 H 1.092870 2.146783 3.463571 4.741824 5.563621 6 7 8 9 10 6 H 0.000000 7 H 1.779991 0.000000 8 Br 3.991370 3.164949 0.000000 9 H 2.564984 3.119792 2.598649 0.000000 10 H 3.233185 2.531710 2.598649 3.102149 0.000000 11 H 4.189326 4.514225 3.991370 3.233185 2.564984 12 H 4.514225 4.760460 3.164949 2.531710 3.119792 13 H 5.113929 4.873305 3.320745 3.744231 2.533123 11 12 13 11 H 0.000000 12 H 1.779991 0.000000 13 H 1.765851 1.790898 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200285 -1.552527 -1.264172 2 6 0 -0.000000 -0.731806 -0.932828 3 6 0 0.000000 0.731806 -0.932828 4 6 0 -1.200285 1.552527 -1.264172 5 1 0 -1.170065 2.523771 -0.764035 6 1 0 -1.161114 1.743396 -2.348070 7 1 0 -2.139606 1.042872 -1.036511 8 35 0 0.000000 -0.000000 1.049492 9 1 0 0.975941 1.205558 -1.035489 10 1 0 -0.975941 -1.205558 -1.035489 11 1 0 1.161114 -1.743396 -2.348070 12 1 0 2.139606 -1.042872 -1.036511 13 1 0 1.170065 -2.523771 -0.764035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4617749 2.9382557 1.7199857 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.7909446120 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= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000046 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -2728.65416589 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0064 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 0.000043608 0.000123920 -0.000140206 2 6 0.000124834 -0.000377148 0.000591587 3 6 -0.000255536 -0.000608924 -0.000267791 4 6 -0.000002211 0.000188397 0.000037650 5 1 0.000040657 -0.000036969 0.000068494 6 1 0.000061474 -0.000059649 -0.000018057 7 1 -0.000012660 -0.000090310 0.000037265 8 35 0.000090375 0.000681823 -0.000223890 9 1 0.000181577 0.000202619 0.000083318 10 1 -0.000134624 0.000151617 -0.000199638 11 1 -0.000072209 -0.000021338 0.000044651 12 1 -0.000011891 -0.000094913 0.000023557 13 1 -0.000053394 -0.000059125 -0.000036940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681823 RMS 0.000216303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377576 RMS 0.000102188 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 6 7 8 DE= -3.67D-05 DEPred=-3.08D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 3.1588D+00 2.0000D-01 Trust test= 1.19D+00 RLast= 6.67D-02 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00266 0.00535 0.02169 0.02274 0.03644 Eigenvalues --- 0.05203 0.05357 0.06011 0.06121 0.08205 Eigenvalues --- 0.10958 0.14091 0.15396 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16232 0.17141 0.19269 Eigenvalues --- 0.21509 0.21658 0.30251 0.30616 0.32093 Eigenvalues --- 0.32161 0.32171 0.32217 0.32236 0.32239 Eigenvalues --- 0.32255 0.37840 0.41892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-7.22443084D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28385 -0.22634 -0.11482 0.05731 Iteration 1 RMS(Cart)= 0.00207551 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 ClnCor: largest displacement from symmetrization is 1.32D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81820 0.00012 0.00084 -0.00015 0.00069 2.81889 R2 2.08110 -0.00003 -0.00075 0.00035 -0.00040 2.08070 R3 2.06483 0.00003 -0.00056 0.00046 -0.00010 2.06473 R4 2.06523 0.00008 -0.00030 0.00048 0.00018 2.06541 R5 2.76583 0.00008 0.00399 -0.00316 0.00084 2.76667 R6 3.99315 -0.00038 -0.00317 -0.00061 -0.00378 3.98937 R7 2.05923 0.00005 -0.00052 0.00044 -0.00009 2.05914 R8 2.81820 0.00012 0.00084 -0.00015 0.00069 2.81889 R9 3.99315 -0.00038 -0.00317 -0.00061 -0.00378 3.98937 R10 2.05923 0.00005 -0.00052 0.00044 -0.00009 2.05914 R11 2.06523 0.00008 -0.00030 0.00048 0.00018 2.06541 R12 2.08110 -0.00003 -0.00075 0.00035 -0.00040 2.08070 R13 2.06483 0.00003 -0.00056 0.00046 -0.00010 2.06473 A1 1.86025 -0.00002 0.00025 -0.00004 0.00022 1.86047 A2 1.97025 -0.00004 0.00009 -0.00026 -0.00017 1.97008 A3 1.94459 0.00002 0.00059 -0.00063 -0.00004 1.94455 A4 1.89282 0.00007 0.00138 -0.00004 0.00134 1.89416 A5 1.87068 -0.00001 -0.00075 0.00050 -0.00025 1.87042 A6 1.92085 -0.00003 -0.00152 0.00051 -0.00100 1.91984 A7 2.15355 0.00003 -0.00038 0.00025 -0.00012 2.15343 A8 1.98125 0.00001 -0.00052 -0.00040 -0.00092 1.98032 A9 2.04951 -0.00021 -0.00087 -0.00043 -0.00129 2.04822 A10 2.02056 0.00018 0.00091 0.00012 0.00105 2.02161 A11 1.81208 0.00012 0.00240 0.00040 0.00280 1.81488 A12 2.15355 0.00003 -0.00038 0.00025 -0.00012 2.15343 A13 2.02056 0.00018 0.00091 0.00012 0.00105 2.02161 A14 1.98125 0.00001 -0.00052 -0.00040 -0.00092 1.98032 A15 2.04951 -0.00021 -0.00087 -0.00043 -0.00129 2.04822 A16 1.81208 0.00012 0.00240 0.00040 0.00280 1.81488 A17 1.94459 0.00002 0.00059 -0.00063 -0.00004 1.94455 A18 1.86025 -0.00002 0.00025 -0.00004 0.00022 1.86047 A19 1.97025 -0.00004 0.00009 -0.00026 -0.00017 1.97008 A20 1.87068 -0.00001 -0.00075 0.00050 -0.00025 1.87042 A21 1.92085 -0.00003 -0.00152 0.00051 -0.00100 1.91984 A22 1.89282 0.00007 0.00138 -0.00004 0.00134 1.89416 D1 -1.59109 -0.00006 -0.00170 0.00029 -0.00140 -1.59249 D2 -2.99559 -0.00001 -0.00022 -0.00000 -0.00023 -2.99583 D3 1.17061 -0.00002 -0.00242 0.00014 -0.00228 1.16833 D4 0.48512 0.00000 0.00021 0.00007 0.00029 0.48541 D5 -0.91939 0.00005 0.00169 -0.00023 0.00146 -0.91793 D6 -3.03637 0.00004 -0.00050 -0.00008 -0.00059 -3.03695 D7 2.65688 -0.00004 -0.00126 0.00005 -0.00120 2.65568 D8 1.25238 0.00000 0.00021 -0.00024 -0.00004 1.25234 D9 -0.86460 -0.00000 -0.00198 -0.00010 -0.00208 -0.86668 D10 2.60290 0.00005 0.00206 0.00066 0.00273 2.60563 D11 -0.16454 0.00009 0.00314 0.00092 0.00406 -0.16048 D12 -0.16454 0.00009 0.00314 0.00092 0.00406 -0.16048 D13 -2.93198 0.00012 0.00422 0.00118 0.00539 -2.92659 D14 2.65688 -0.00004 -0.00126 0.00005 -0.00120 2.65568 D15 -1.59109 -0.00006 -0.00170 0.00029 -0.00140 -1.59249 D16 0.48512 0.00000 0.00021 0.00007 0.00029 0.48541 D17 1.25238 0.00000 0.00021 -0.00024 -0.00004 1.25234 D18 -2.99559 -0.00001 -0.00022 -0.00000 -0.00023 -2.99583 D19 -0.91939 0.00005 0.00169 -0.00023 0.00146 -0.91793 D20 -0.86460 -0.00000 -0.00198 -0.00010 -0.00208 -0.86668 D21 1.17061 -0.00002 -0.00242 0.00014 -0.00228 1.16833 D22 -3.03637 0.00004 -0.00050 -0.00008 -0.00059 -3.03695 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.006427 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-3.548746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007566 0.006582 0.002731 2 6 0 0.187357 0.117754 1.479368 3 6 0 1.498016 0.157855 2.130545 4 6 0 1.760224 0.890818 3.403004 5 1 0 2.579691 0.435002 3.964505 6 1 0 2.083980 1.904704 3.120960 7 1 0 0.873655 0.973044 4.036269 8 35 0 0.595280 -1.728727 2.417870 9 1 0 2.353286 -0.054346 1.489588 10 1 0 -0.641617 0.528347 2.055179 11 1 0 -0.045434 1.035380 -0.385981 12 1 0 0.836840 -0.507906 -0.488591 13 1 0 -0.937118 -0.482295 -0.248561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491691 0.000000 3 C 2.602291 1.464058 0.000000 4 C 3.926263 2.602291 1.491691 0.000000 5 H 4.742892 3.464075 2.147147 1.092967 0.000000 6 H 4.199727 3.079804 2.091831 1.101059 1.765594 7 H 4.237167 2.782134 2.164749 1.092607 1.790306 8 Br 3.031436 2.111085 2.111085 3.031436 3.318387 9 H 2.777923 2.172780 1.089652 2.214999 2.532970 10 H 2.214999 1.089652 2.172780 2.777923 3.745806 11 H 1.101059 2.091831 3.079804 4.199727 5.116489 12 H 1.092607 2.164749 2.782134 4.237167 4.874082 13 H 1.092967 2.147147 3.464075 4.742892 5.564109 6 7 8 9 10 6 H 0.000000 7 H 1.780636 0.000000 8 Br 3.989033 3.161688 0.000000 9 H 2.563548 3.119362 2.599201 0.000000 10 H 3.234056 2.533480 2.599201 3.103041 0.000000 11 H 4.193896 4.517178 3.989033 3.234056 2.563548 12 H 4.517178 4.761189 3.161688 2.533480 3.119362 13 H 5.116489 4.874082 3.318387 3.745806 2.532970 11 12 13 11 H 0.000000 12 H 1.780636 0.000000 13 H 1.765594 1.790306 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201125 -1.552799 -1.261907 2 6 0 0.000000 -0.732029 -0.932094 3 6 0 0.000000 0.732029 -0.932094 4 6 0 -1.201125 1.552799 -1.261907 5 1 0 -1.170879 2.523662 -0.760820 6 1 0 -1.162891 1.744957 -2.345394 7 1 0 -2.139932 1.043035 -1.032625 8 35 0 -0.000000 -0.000000 1.048010 9 1 0 0.975125 1.206792 -1.037326 10 1 0 -0.975125 -1.206792 -1.037326 11 1 0 1.162891 -1.744957 -2.345394 12 1 0 2.139932 -1.043035 -1.032625 13 1 0 1.170879 -2.523662 -0.760820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592895 2.9458916 1.7220411 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.9494696490 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= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000124 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -2728.65417013 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0064 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 -0.000023449 -0.000003331 -0.000024863 2 6 0.000290477 -0.000181176 0.000267163 3 6 -0.000344751 -0.000228283 -0.000132709 4 6 0.000023855 0.000006397 0.000023856 5 1 0.000028446 -0.000045886 -0.000010808 6 1 0.000013847 0.000058203 -0.000009053 7 1 -0.000053737 0.000016347 0.000014708 8 35 0.000030091 0.000227022 -0.000074547 9 1 0.000107879 0.000051531 -0.000019071 10 1 -0.000090896 0.000076588 -0.000022999 11 1 0.000000995 0.000053778 -0.000027718 12 1 0.000054772 -0.000008537 -0.000017273 13 1 -0.000037531 -0.000022652 0.000033314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344751 RMS 0.000111741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214215 RMS 0.000050141 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 6 7 8 9 DE= -4.25D-06 DEPred=-3.55D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 3.1588D+00 3.7947D-02 Trust test= 1.20D+00 RLast= 1.26D-02 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.00535 0.02072 0.02276 0.03605 Eigenvalues --- 0.05189 0.05360 0.06041 0.06118 0.08214 Eigenvalues --- 0.10307 0.12297 0.15392 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16130 0.17418 0.19200 Eigenvalues --- 0.21510 0.21660 0.30206 0.30616 0.32137 Eigenvalues --- 0.32161 0.32217 0.32236 0.32237 0.32244 Eigenvalues --- 0.32255 0.38522 0.44743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-9.93419503D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56834 -0.65357 0.09251 0.00612 -0.01340 Iteration 1 RMS(Cart)= 0.00107704 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000155 ClnCor: largest displacement from symmetrization is 2.02D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81889 0.00004 0.00012 0.00014 0.00026 2.81915 R2 2.08070 0.00006 -0.00001 0.00008 0.00007 2.08077 R3 2.06473 0.00005 0.00009 0.00000 0.00009 2.06482 R4 2.06541 0.00003 0.00019 -0.00012 0.00008 2.06549 R5 2.76667 -0.00021 -0.00029 -0.00026 -0.00055 2.76612 R6 3.98937 -0.00013 -0.00115 -0.00046 -0.00161 3.98776 R7 2.05914 0.00009 0.00010 0.00010 0.00020 2.05935 R8 2.81889 0.00004 0.00012 0.00014 0.00026 2.81915 R9 3.98937 -0.00013 -0.00115 -0.00046 -0.00161 3.98776 R10 2.05914 0.00009 0.00010 0.00010 0.00020 2.05935 R11 2.06541 0.00003 0.00019 -0.00012 0.00008 2.06549 R12 2.08070 0.00006 -0.00001 0.00008 0.00007 2.08077 R13 2.06473 0.00005 0.00009 0.00000 0.00009 2.06482 A1 1.86047 0.00002 0.00005 0.00009 0.00015 1.86062 A2 1.97008 -0.00000 -0.00012 0.00007 -0.00006 1.97002 A3 1.94455 -0.00006 -0.00014 -0.00022 -0.00036 1.94418 A4 1.89416 -0.00001 0.00045 -0.00025 0.00020 1.89436 A5 1.87042 0.00002 -0.00006 0.00011 0.00005 1.87048 A6 1.91984 0.00003 -0.00015 0.00020 0.00005 1.91989 A7 2.15343 -0.00001 0.00001 -0.00006 -0.00005 2.15338 A8 1.98032 -0.00001 -0.00038 0.00014 -0.00024 1.98008 A9 2.04822 -0.00005 -0.00037 -0.00030 -0.00067 2.04755 A10 2.02161 0.00006 0.00020 0.00033 0.00052 2.02213 A11 1.81488 0.00003 0.00103 0.00007 0.00110 1.81598 A12 2.15343 -0.00001 0.00001 -0.00006 -0.00005 2.15338 A13 2.02161 0.00006 0.00020 0.00033 0.00052 2.02213 A14 1.98032 -0.00001 -0.00038 0.00014 -0.00024 1.98008 A15 2.04822 -0.00005 -0.00037 -0.00030 -0.00067 2.04755 A16 1.81488 0.00003 0.00103 0.00007 0.00110 1.81598 A17 1.94455 -0.00006 -0.00014 -0.00022 -0.00036 1.94418 A18 1.86047 0.00002 0.00005 0.00009 0.00015 1.86062 A19 1.97008 -0.00000 -0.00012 0.00007 -0.00006 1.97002 A20 1.87042 0.00002 -0.00006 0.00011 0.00005 1.87048 A21 1.91984 0.00003 -0.00015 0.00020 0.00005 1.91989 A22 1.89416 -0.00001 0.00045 -0.00025 0.00020 1.89436 D1 -1.59249 0.00000 -0.00180 0.00010 -0.00170 -1.59419 D2 -2.99583 -0.00001 -0.00150 0.00005 -0.00145 -2.99727 D3 1.16833 -0.00000 -0.00230 0.00007 -0.00222 1.16611 D4 0.48541 0.00000 -0.00129 -0.00011 -0.00140 0.48401 D5 -0.91793 -0.00001 -0.00098 -0.00016 -0.00115 -0.91907 D6 -3.03695 -0.00000 -0.00179 -0.00014 -0.00192 -3.03888 D7 2.65568 -0.00000 -0.00169 0.00003 -0.00166 2.65402 D8 1.25234 -0.00001 -0.00139 -0.00002 -0.00141 1.25093 D9 -0.86668 -0.00000 -0.00219 0.00000 -0.00219 -0.86887 D10 2.60563 -0.00001 0.00100 -0.00035 0.00065 2.60628 D11 -0.16048 0.00002 0.00160 -0.00020 0.00140 -0.15908 D12 -0.16048 0.00002 0.00160 -0.00020 0.00140 -0.15908 D13 -2.92659 0.00005 0.00220 -0.00005 0.00215 -2.92444 D14 2.65568 -0.00000 -0.00169 0.00003 -0.00166 2.65402 D15 -1.59249 0.00000 -0.00180 0.00010 -0.00170 -1.59419 D16 0.48541 0.00000 -0.00129 -0.00011 -0.00140 0.48401 D17 1.25234 -0.00001 -0.00139 -0.00002 -0.00141 1.25093 D18 -2.99583 -0.00001 -0.00150 0.00005 -0.00145 -2.99727 D19 -0.91793 -0.00001 -0.00098 -0.00016 -0.00115 -0.91907 D20 -0.86668 -0.00000 -0.00219 0.00000 -0.00219 -0.86887 D21 1.16833 -0.00000 -0.00230 0.00007 -0.00222 1.16611 D22 -3.03695 -0.00000 -0.00179 -0.00014 -0.00192 -3.03888 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003221 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-4.813411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007504 0.006349 0.002763 2 6 0 0.187453 0.117902 1.479490 3 6 0 1.497948 0.157921 2.130353 4 6 0 1.760227 0.890603 3.403120 5 1 0 2.578779 0.433433 3.964936 6 1 0 2.085560 1.904133 3.121459 7 1 0 0.873305 0.973715 4.035859 8 35 0 0.595401 -1.727815 2.417571 9 1 0 2.353630 -0.053231 1.489418 10 1 0 -0.641674 0.529395 2.054639 11 1 0 -0.047138 1.035017 -0.386173 12 1 0 0.837368 -0.507228 -0.488625 13 1 0 -0.936638 -0.483980 -0.247923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491828 0.000000 3 C 2.602122 1.463769 0.000000 4 C 3.926369 2.602122 1.491828 0.000000 5 H 4.742644 3.463443 2.147044 1.093009 0.000000 6 H 4.200734 3.080502 2.092089 1.101098 1.765694 7 H 4.236895 2.781696 2.164868 1.092656 1.790412 8 Br 3.030552 2.110234 2.110234 3.030552 3.316492 9 H 2.778129 2.172949 1.089759 2.214770 2.532928 10 H 2.214770 1.089759 2.172949 2.778129 3.745632 11 H 1.101098 2.092089 3.080502 4.200734 5.117567 12 H 1.092656 2.164868 2.781696 4.236895 4.873557 13 H 1.093009 2.147044 3.463443 4.742644 5.563091 6 7 8 9 10 6 H 0.000000 7 H 1.780834 0.000000 8 Br 3.988368 3.161385 0.000000 9 H 2.562555 3.119350 2.599437 0.000000 10 H 3.235091 2.533341 2.599437 3.103349 0.000000 11 H 4.196099 4.517228 3.988368 3.235091 2.562555 12 H 4.517228 4.760823 3.161385 2.533341 3.119350 13 H 5.117567 4.873557 3.316492 3.745632 2.532928 11 12 13 11 H 0.000000 12 H 1.780834 0.000000 13 H 1.765694 1.790412 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201384 -1.552666 -1.261197 2 6 0 0.000000 -0.731884 -0.931735 3 6 0 -0.000000 0.731884 -0.931735 4 6 0 -1.201384 1.552666 -1.261197 5 1 0 -1.171491 2.522817 -0.758621 6 1 0 -1.162709 1.746402 -2.344427 7 1 0 -2.140119 1.042234 -1.032868 8 35 0 0.000000 -0.000000 1.047515 9 1 0 0.974862 1.207203 -1.038001 10 1 0 -0.974862 -1.207203 -1.038001 11 1 0 1.162709 -1.746402 -2.344427 12 1 0 2.140119 -1.042234 -1.032868 13 1 0 1.171491 -2.522817 -0.758621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592253 2.9484567 1.7229146 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.0202680897 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= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000070 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -2728.65417075 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0064 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 -0.000023459 0.000000228 -0.000010871 2 6 0.000075841 -0.000040704 0.000036070 3 6 -0.000085851 -0.000034818 -0.000011271 4 6 0.000023621 0.000000995 0.000010470 5 1 0.000011839 -0.000011659 -0.000004651 6 1 -0.000005578 0.000021470 0.000003152 7 1 -0.000017033 0.000014017 0.000002949 8 35 0.000003643 0.000027484 -0.000009025 9 1 0.000014859 -0.000000485 -0.000008936 10 1 -0.000013818 0.000008338 0.000006357 11 1 0.000010218 0.000013532 -0.000014646 12 1 0.000019575 0.000005160 -0.000009246 13 1 -0.000013856 -0.000003558 0.000009648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085851 RMS 0.000024178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047749 RMS 0.000012141 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 6 7 8 9 10 DE= -6.16D-07 DEPred=-4.81D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.49D-03 DXMaxT set to 1.88D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00535 0.02110 0.02278 0.03745 Eigenvalues --- 0.05288 0.05362 0.06078 0.06118 0.08214 Eigenvalues --- 0.09692 0.11725 0.15390 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.17263 0.19153 Eigenvalues --- 0.21511 0.21660 0.30137 0.30616 0.32153 Eigenvalues --- 0.32161 0.32217 0.32236 0.32241 0.32255 Eigenvalues --- 0.32262 0.37380 0.39009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-4.67626777D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.22897 -0.28552 0.03958 0.01365 0.00332 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00015031 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.21D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81915 0.00002 0.00001 0.00010 0.00012 2.81926 R2 2.08077 0.00002 0.00007 -0.00002 0.00005 2.08082 R3 2.06482 0.00002 0.00006 -0.00000 0.00005 2.06487 R4 2.06549 0.00001 0.00002 0.00001 0.00003 2.06552 R5 2.76612 -0.00005 -0.00030 0.00012 -0.00018 2.76594 R6 3.98776 -0.00002 -0.00011 -0.00008 -0.00019 3.98757 R7 2.05935 0.00002 0.00008 -0.00002 0.00005 2.05940 R8 2.81915 0.00002 0.00001 0.00010 0.00012 2.81926 R9 3.98776 -0.00002 -0.00011 -0.00008 -0.00019 3.98757 R10 2.05935 0.00002 0.00008 -0.00002 0.00005 2.05940 R11 2.06549 0.00001 0.00002 0.00001 0.00003 2.06552 R12 2.08077 0.00002 0.00007 -0.00002 0.00005 2.08082 R13 2.06482 0.00002 0.00006 -0.00000 0.00005 2.06487 A1 1.86062 0.00001 0.00003 0.00003 0.00006 1.86068 A2 1.97002 0.00000 -0.00001 -0.00000 -0.00001 1.97000 A3 1.94418 -0.00002 -0.00012 0.00004 -0.00008 1.94410 A4 1.89436 -0.00001 -0.00011 -0.00005 -0.00016 1.89420 A5 1.87048 0.00000 0.00009 -0.00002 0.00007 1.87055 A6 1.91989 0.00001 0.00012 -0.00000 0.00012 1.92001 A7 2.15338 0.00001 -0.00002 0.00008 0.00006 2.15344 A8 1.98008 0.00000 0.00006 0.00006 0.00012 1.98020 A9 2.04755 -0.00001 -0.00005 -0.00007 -0.00012 2.04743 A10 2.02213 -0.00000 0.00003 -0.00002 0.00001 2.02214 A11 1.81598 -0.00000 0.00005 -0.00000 0.00004 1.81603 A12 2.15338 0.00001 -0.00002 0.00008 0.00006 2.15344 A13 2.02213 -0.00000 0.00003 -0.00002 0.00001 2.02214 A14 1.98008 0.00000 0.00006 0.00006 0.00012 1.98020 A15 2.04755 -0.00001 -0.00005 -0.00007 -0.00012 2.04743 A16 1.81598 -0.00000 0.00005 -0.00000 0.00004 1.81603 A17 1.94418 -0.00002 -0.00012 0.00004 -0.00008 1.94410 A18 1.86062 0.00001 0.00003 0.00003 0.00006 1.86068 A19 1.97002 0.00000 -0.00001 -0.00000 -0.00001 1.97000 A20 1.87048 0.00000 0.00009 -0.00002 0.00007 1.87055 A21 1.91989 0.00001 0.00012 -0.00000 0.00012 1.92001 A22 1.89436 -0.00001 -0.00011 -0.00005 -0.00016 1.89420 D1 -1.59419 0.00001 0.00031 0.00003 0.00034 -1.59385 D2 -2.99727 -0.00000 0.00024 0.00000 0.00025 -2.99703 D3 1.16611 0.00000 0.00017 0.00001 0.00018 1.16629 D4 0.48401 0.00000 0.00018 -0.00000 0.00018 0.48419 D5 -0.91907 -0.00001 0.00012 -0.00003 0.00009 -0.91899 D6 -3.03888 -0.00000 0.00004 -0.00003 0.00002 -3.03886 D7 2.65402 0.00001 0.00024 0.00002 0.00026 2.65428 D8 1.25093 -0.00000 0.00018 -0.00001 0.00017 1.25110 D9 -0.86887 -0.00000 0.00010 -0.00001 0.00010 -0.86877 D10 2.60628 -0.00001 -0.00018 -0.00009 -0.00027 2.60601 D11 -0.15908 -0.00000 -0.00003 -0.00005 -0.00008 -0.15916 D12 -0.15908 -0.00000 -0.00003 -0.00005 -0.00008 -0.15916 D13 -2.92444 0.00000 0.00012 -0.00002 0.00010 -2.92433 D14 2.65402 0.00001 0.00024 0.00002 0.00026 2.65428 D15 -1.59419 0.00001 0.00031 0.00003 0.00034 -1.59385 D16 0.48401 0.00000 0.00018 -0.00000 0.00018 0.48419 D17 1.25093 -0.00000 0.00018 -0.00001 0.00017 1.25110 D18 -2.99727 -0.00000 0.00024 0.00000 0.00025 -2.99703 D19 -0.91907 -0.00001 0.00012 -0.00003 0.00009 -0.91899 D20 -0.86887 -0.00000 0.00010 -0.00001 0.00010 -0.86877 D21 1.16611 0.00000 0.00017 0.00001 0.00018 1.16629 D22 -3.03888 -0.00000 0.00004 -0.00003 0.00002 -3.03886 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.255135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4918 -DE/DX = 0.0 ! ! R2 R(1,11) 1.1011 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,13) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4638 -DE/DX = 0.0 ! ! R6 R(2,8) 2.1102 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4918 -DE/DX = 0.0 ! ! R9 R(3,8) 2.1102 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0898 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1011 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,11) 106.6054 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.8736 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.3935 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.5387 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.1705 -DE/DX = 0.0 ! ! A6 A(12,1,13) 110.0018 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.3797 -DE/DX = 0.0 ! ! A8 A(1,2,8) 113.4504 -DE/DX = 0.0 ! ! A9 A(1,2,10) 117.3158 -DE/DX = 0.0 ! ! A10 A(3,2,10) 115.8596 -DE/DX = 0.0 ! ! A11 A(8,2,10) 104.048 -DE/DX = 0.0 ! ! A12 A(2,3,4) 123.3797 -DE/DX = 0.0 ! ! A13 A(2,3,9) 115.8596 -DE/DX = 0.0 ! ! A14 A(4,3,8) 113.4504 -DE/DX = 0.0 ! ! A15 A(4,3,9) 117.3158 -DE/DX = 0.0 ! ! A16 A(8,3,9) 104.048 -DE/DX = 0.0 ! ! A17 A(3,4,5) 111.3935 -DE/DX = 0.0 ! ! A18 A(3,4,6) 106.6054 -DE/DX = 0.0 ! ! A19 A(3,4,7) 112.8736 -DE/DX = 0.0 ! ! A20 A(5,4,6) 107.1705 -DE/DX = 0.0 ! ! A21 A(5,4,7) 110.0018 -DE/DX = 0.0 ! ! A22 A(6,4,7) 108.5387 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -91.3403 -DE/DX = 0.0 ! ! D2 D(11,1,2,8) -171.7311 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 66.8131 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 27.7318 -DE/DX = 0.0 ! ! D5 D(12,1,2,8) -52.6591 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -174.1148 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 152.064 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 71.6732 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -49.7826 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 149.329 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -9.1145 -DE/DX = 0.0 ! ! D12 D(10,2,3,4) -9.1145 -DE/DX = 0.0 ! ! D13 D(10,2,3,9) -167.5579 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 152.064 -DE/DX = 0.0 ! ! D15 D(2,3,4,6) -91.3403 -DE/DX = 0.0 ! ! D16 D(2,3,4,7) 27.7318 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 71.6732 -DE/DX = 0.0 ! ! D18 D(8,3,4,6) -171.7311 -DE/DX = 0.0 ! ! D19 D(8,3,4,7) -52.6591 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -49.7826 -DE/DX = 0.0 ! ! D21 D(9,3,4,6) 66.8131 -DE/DX = 0.0 ! ! D22 D(9,3,4,7) -174.1148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007504 0.006349 0.002763 2 6 0 0.187453 0.117902 1.479490 3 6 0 1.497948 0.157921 2.130353 4 6 0 1.760227 0.890603 3.403120 5 1 0 2.578779 0.433433 3.964936 6 1 0 2.085560 1.904133 3.121459 7 1 0 0.873305 0.973715 4.035859 8 35 0 0.595401 -1.727815 2.417571 9 1 0 2.353630 -0.053231 1.489418 10 1 0 -0.641674 0.529395 2.054639 11 1 0 -0.047138 1.035017 -0.386173 12 1 0 0.837368 -0.507228 -0.488625 13 1 0 -0.936638 -0.483980 -0.247923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491828 0.000000 3 C 2.602122 1.463769 0.000000 4 C 3.926369 2.602122 1.491828 0.000000 5 H 4.742644 3.463443 2.147044 1.093009 0.000000 6 H 4.200734 3.080502 2.092089 1.101098 1.765694 7 H 4.236895 2.781696 2.164868 1.092656 1.790412 8 Br 3.030552 2.110234 2.110234 3.030552 3.316492 9 H 2.778129 2.172949 1.089759 2.214770 2.532928 10 H 2.214770 1.089759 2.172949 2.778129 3.745632 11 H 1.101098 2.092089 3.080502 4.200734 5.117567 12 H 1.092656 2.164868 2.781696 4.236895 4.873557 13 H 1.093009 2.147044 3.463443 4.742644 5.563091 6 7 8 9 10 6 H 0.000000 7 H 1.780834 0.000000 8 Br 3.988368 3.161385 0.000000 9 H 2.562555 3.119350 2.599437 0.000000 10 H 3.235091 2.533341 2.599437 3.103349 0.000000 11 H 4.196099 4.517228 3.988368 3.235091 2.562555 12 H 4.517228 4.760823 3.161385 2.533341 3.119350 13 H 5.117567 4.873557 3.316492 3.745632 2.532928 11 12 13 11 H 0.000000 12 H 1.780834 0.000000 13 H 1.765694 1.790412 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201384 -1.552666 -1.261197 2 6 0 0.000000 -0.731884 -0.931735 3 6 0 -0.000000 0.731884 -0.931735 4 6 0 -1.201384 1.552666 -1.261197 5 1 0 -1.171491 2.522817 -0.758621 6 1 0 -1.162709 1.746402 -2.344427 7 1 0 -2.140119 1.042234 -1.032868 8 35 0 -0.000000 0.000000 1.047515 9 1 0 0.974862 1.207203 -1.038001 10 1 0 -0.974862 -1.207203 -1.038001 11 1 0 1.162709 -1.746402 -2.344427 12 1 0 2.140119 -1.042234 -1.032868 13 1 0 1.171491 -2.522817 -0.758621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592253 2.9484567 1.7229146 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15115 -62.11298 -56.63339 -56.63018 -56.62865 Alpha occ. eigenvalues -- -10.48518 -10.48484 -10.38235 -10.38235 -8.82392 Alpha occ. eigenvalues -- -6.77802 -6.76701 -6.76182 -2.89386 -2.89180 Alpha occ. eigenvalues -- -2.88763 -2.87886 -2.87848 -1.09677 -0.95578 Alpha occ. eigenvalues -- -0.95313 -0.85454 -0.79665 -0.68065 -0.67135 Alpha occ. eigenvalues -- -0.64433 -0.61386 -0.59030 -0.58432 -0.57607 Alpha occ. eigenvalues -- -0.54405 -0.52553 -0.50365 Alpha virt. eigenvalues -- -0.27097 -0.24555 -0.08104 -0.08061 -0.05528 Alpha virt. eigenvalues -- -0.03132 -0.02387 -0.01036 -0.00432 0.00475 Alpha virt. eigenvalues -- 0.01150 0.07856 0.09711 0.11605 0.19531 Alpha virt. eigenvalues -- 0.21389 0.22186 0.24050 0.26871 0.28526 Alpha virt. eigenvalues -- 0.29336 0.31665 0.32367 0.33271 0.39564 Alpha virt. eigenvalues -- 0.46319 0.46699 0.51081 0.52694 0.54932 Alpha virt. eigenvalues -- 0.60795 0.61719 0.62343 0.66969 0.67783 Alpha virt. eigenvalues -- 0.70827 0.71881 0.72231 0.74907 0.77276 Alpha virt. eigenvalues -- 0.77351 0.84908 1.00051 1.06089 1.11286 Alpha virt. eigenvalues -- 1.24245 1.28383 1.30330 1.36442 1.48088 Alpha virt. eigenvalues -- 1.56769 1.66554 1.68730 1.70524 1.75380 Alpha virt. eigenvalues -- 1.75874 1.91573 1.96598 2.01240 2.03804 Alpha virt. eigenvalues -- 2.08469 2.10791 2.16349 2.19782 2.40092 Alpha virt. eigenvalues -- 2.48114 2.55731 3.91614 4.00706 4.18702 Alpha virt. eigenvalues -- 4.23219 8.41791 73.42588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106186 0.352777 -0.035774 0.002246 -0.000087 -0.000017 2 C 0.352777 5.102788 0.302310 -0.035774 0.003599 -0.001973 3 C -0.035774 0.302310 5.102788 0.352777 -0.024574 -0.026253 4 C 0.002246 -0.035774 0.352777 5.106186 0.373656 0.358690 5 H -0.000087 0.003599 -0.024574 0.373656 0.455800 -0.019527 6 H -0.000017 -0.001973 -0.026253 0.358690 -0.019527 0.466903 7 H 0.000155 -0.004241 -0.035366 0.381784 -0.021272 -0.019921 8 Br -0.032876 0.128969 0.128969 -0.032876 -0.004249 0.003221 9 H -0.000022 -0.040776 0.369554 -0.026714 -0.002240 -0.001073 10 H -0.026714 0.369554 -0.040776 -0.000022 0.000054 0.000056 11 H 0.358690 -0.026253 -0.001973 -0.000017 -0.000002 0.000002 12 H 0.381784 -0.035366 -0.004241 0.000155 0.000001 -0.000000 13 H 0.373656 -0.024574 0.003599 -0.000087 0.000002 -0.000002 7 8 9 10 11 12 1 C 0.000155 -0.032876 -0.000022 -0.026714 0.358690 0.381784 2 C -0.004241 0.128969 -0.040776 0.369554 -0.026253 -0.035366 3 C -0.035366 0.128969 0.369554 -0.040776 -0.001973 -0.004241 4 C 0.381784 -0.032876 -0.026714 -0.000022 -0.000017 0.000155 5 H -0.021272 -0.004249 -0.002240 0.000054 -0.000002 0.000001 6 H -0.019921 0.003221 -0.001073 0.000056 0.000002 -0.000000 7 H 0.475555 -0.000107 0.003188 0.003089 -0.000000 0.000002 8 Br -0.000107 34.640285 -0.018893 -0.018893 0.003221 -0.000107 9 H 0.003188 -0.018893 0.439673 0.002719 0.000056 0.003089 10 H 0.003089 -0.018893 0.002719 0.439673 -0.001073 0.003188 11 H -0.000000 0.003221 0.000056 -0.001073 0.466903 -0.019921 12 H 0.000002 -0.000107 0.003089 0.003188 -0.019921 0.475555 13 H 0.000001 -0.004249 0.000054 -0.002240 -0.019527 -0.021272 13 1 C 0.373656 2 C -0.024574 3 C 0.003599 4 C -0.000087 5 H 0.000002 6 H -0.000002 7 H 0.000001 8 Br -0.004249 9 H 0.000054 10 H -0.002240 11 H -0.019527 12 H -0.021272 13 H 0.455800 Mulliken charges: 1 1 C -0.480002 2 C -0.091041 3 C -0.091041 4 C -0.480002 5 H 0.238837 6 H 0.239894 7 H 0.217133 8 Br 0.207584 9 H 0.271386 10 H 0.271386 11 H 0.239894 12 H 0.217133 13 H 0.238837 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215863 2 C 0.180345 3 C 0.180345 4 C 0.215863 8 Br 0.207584 Electronic spatial extent (au): = 708.1309 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.5761 Tot= 3.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7760 YY= -32.0422 ZZ= -31.3376 XY= -3.1547 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3908 YY= 1.3430 ZZ= 2.0477 XY= -3.1547 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 24.5240 XYY= 0.0000 XXY= -0.0000 XXZ= 2.9553 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.7185 XYZ= 4.7233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8141 YYYY= -265.4575 ZZZZ= -311.0115 XXXY= 74.0159 XXXZ= -0.0000 YYYX= 62.3848 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -71.5641 XXZZ= -85.0867 YYZZ= -92.6102 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 17.0783 N-N= 3.390202680897D+02 E-N=-7.159074751584D+03 KE= 2.711364008827D+03 Symmetry A KE= 1.967257012873D+03 Symmetry B KE= 7.441069959533D+02 B after Tr= -0.009512 0.103665 -0.021896 Rot= 0.999994 -0.000426 -0.003212 0.001055 Ang= -0.39 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 Br,2,B7,1,A6,3,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.4918277 B2=1.46376867 B3=1.4918277 B4=1.09300912 B5=1.10109766 B6=1.09265635 B7=2.11023387 B8=1.08975922 B9=1.08975922 B10=1.10109766 B11=1.09265635 B12=1.09300912 A1=123.3797116 A2=123.3797116 A3=111.39352106 A4=106.60542523 A5=112.87363147 A6=113.45040018 A7=115.859649 A8=117.31579341 A9=106.60542523 A10=112.87363147 A11=111.39352106 D1=149.32898434 D2=152.06403755 D3=-91.34026497 D4=27.73178356 D5=-80.39087274 D6=-9.11446847 D7=158.1533928 D8=-91.34026497 D9=27.73178356 D10=152.06403755 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\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,R -bromonium of trans-2-butene\\1,1\C,0.0075038244,0.0063488008,0.002762 6768\C,0.1874534743,0.1179015165,1.4794901453\C,1.4979476358,0.1579210 037,2.130352817\C,1.7602272905,0.8906034437,3.4031197736\H,2.578778797 3,0.4334328367,3.9649359382\H,2.0855602794,1.904132706,3.1214587532\H, 0.8733049787,0.9737146361,4.0358592435\Br,0.5954007031,-1.7278154479,2 .4175705936\H,2.3536300839,-0.0532306222,1.4894178022\H,-0.6416738851, 0.5293951074,2.0546388224\H,-0.0471382703,1.0350174081,-0.3861732916\H ,0.8373684491,-0.5072278769,-0.4886247417\H,-0.9366376399,-0.483980302 1,-0.247922788\\Version=ES64L-G16RevC.01\State=1-A\HF=-2728.6541707\RM SD=5.381e-09\RMSF=2.418e-05\Dipole=0.1757938,1.3262572,-0.4355034\Quad rupole=-1.432639,1.117199,0.31544,1.233527,2.5636789,-0.7361529\PG=C02 [C2(Br1),X(C4H8)]\\@ The archive entry for this job was punched. WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 8 minutes 26.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 14:51:40 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-13362/533249/Gau-29228.chk" ------------------------------------------ C4H8Br(+1) R,R-bromonium of trans-2-butene ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0075038244,0.0063488008,0.0027626768 C,0,0.1874534743,0.1179015165,1.4794901453 C,0,1.4979476358,0.1579210037,2.130352817 C,0,1.7602272905,0.8906034437,3.4031197736 H,0,2.5787787973,0.4334328367,3.9649359382 H,0,2.0855602794,1.904132706,3.1214587532 H,0,0.8733049787,0.9737146361,4.0358592435 Br,0,0.5954007031,-1.7278154479,2.4175705936 H,0,2.3536300839,-0.0532306222,1.4894178022 H,0,-0.6416738851,0.5293951074,2.0546388224 H,0,-0.0471382703,1.0350174081,-0.3861732916 H,0,0.8373684491,-0.5072278769,-0.4886247417 H,0,-0.9366376399,-0.4839803021,-0.247922788 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4918 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.1011 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4638 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.1102 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4918 calculate D2E/DX2 analytically ! ! R9 R(3,8) 2.1102 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.093 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1011 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 106.6054 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.8736 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.3935 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.5387 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.1705 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 110.0018 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.3797 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 113.4504 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 117.3158 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 115.8596 calculate D2E/DX2 analytically ! ! A11 A(8,2,10) 104.048 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 123.3797 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 115.8596 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 113.4504 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 117.3158 calculate D2E/DX2 analytically ! ! A16 A(8,3,9) 104.048 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 111.3935 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 106.6054 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 112.8736 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 107.1705 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 110.0018 calculate D2E/DX2 analytically ! ! A22 A(6,4,7) 108.5387 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -91.3403 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,8) -171.7311 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 66.8131 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 27.7318 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,8) -52.6591 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) -174.1148 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 152.064 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 71.6732 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) -49.7826 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 149.329 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -9.1145 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,4) -9.1145 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,9) -167.5579 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,5) 152.064 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,6) -91.3403 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,7) 27.7318 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 71.6732 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,6) -171.7311 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,7) -52.6591 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -49.7826 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,6) 66.8131 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,7) -174.1148 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 0.007504 0.006349 0.002763 2 6 0 0.187453 0.117902 1.479490 3 6 0 1.497948 0.157921 2.130353 4 6 0 1.760227 0.890603 3.403120 5 1 0 2.578779 0.433433 3.964936 6 1 0 2.085560 1.904133 3.121459 7 1 0 0.873305 0.973715 4.035859 8 35 0 0.595401 -1.727815 2.417571 9 1 0 2.353630 -0.053231 1.489418 10 1 0 -0.641674 0.529395 2.054639 11 1 0 -0.047138 1.035017 -0.386173 12 1 0 0.837368 -0.507228 -0.488625 13 1 0 -0.936638 -0.483980 -0.247923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491828 0.000000 3 C 2.602122 1.463769 0.000000 4 C 3.926369 2.602122 1.491828 0.000000 5 H 4.742644 3.463443 2.147044 1.093009 0.000000 6 H 4.200734 3.080502 2.092089 1.101098 1.765694 7 H 4.236895 2.781696 2.164868 1.092656 1.790412 8 Br 3.030552 2.110234 2.110234 3.030552 3.316492 9 H 2.778129 2.172949 1.089759 2.214770 2.532928 10 H 2.214770 1.089759 2.172949 2.778129 3.745632 11 H 1.101098 2.092089 3.080502 4.200734 5.117567 12 H 1.092656 2.164868 2.781696 4.236895 4.873557 13 H 1.093009 2.147044 3.463443 4.742644 5.563091 6 7 8 9 10 6 H 0.000000 7 H 1.780834 0.000000 8 Br 3.988368 3.161385 0.000000 9 H 2.562555 3.119350 2.599437 0.000000 10 H 3.235091 2.533341 2.599437 3.103349 0.000000 11 H 4.196099 4.517228 3.988368 3.235091 2.562555 12 H 4.517228 4.760823 3.161385 2.533341 3.119350 13 H 5.117567 4.873557 3.316492 3.745632 2.532928 11 12 13 11 H 0.000000 12 H 1.780834 0.000000 13 H 1.765694 1.790412 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201384 -1.552666 -1.261197 2 6 0 0.000000 -0.731884 -0.931735 3 6 0 -0.000000 0.731884 -0.931735 4 6 0 -1.201384 1.552666 -1.261197 5 1 0 -1.171491 2.522817 -0.758621 6 1 0 -1.162709 1.746402 -2.344427 7 1 0 -2.140119 1.042234 -1.032868 8 35 0 -0.000000 0.000000 1.047515 9 1 0 0.974862 1.207203 -1.038001 10 1 0 -0.974862 -1.207203 -1.038001 11 1 0 1.162709 -1.746402 -2.344427 12 1 0 2.140119 -1.042234 -1.032868 13 1 0 1.171491 -2.522817 -0.758621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592253 2.9484567 1.7229146 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.0202680897 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= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533249/Gau-29228.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) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -2728.65417075 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 0.19751596D+02 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= 8.89D+01 5.47D+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= 2.12D+01 1.22D+00. 24 vectors produced by pass 2 Test12= 1.00D-14 4.17D-09 XBig12= 7.02D-01 1.60D-01. 24 vectors produced by pass 3 Test12= 1.00D-14 4.17D-09 XBig12= 3.12D-03 7.70D-03. 24 vectors produced by pass 4 Test12= 1.00D-14 4.17D-09 XBig12= 4.82D-06 3.17D-04. 21 vectors produced by pass 5 Test12= 1.00D-14 4.17D-09 XBig12= 5.87D-09 9.84D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 4.17D-09 XBig12= 6.04D-12 3.14D-07. 1 vectors produced by pass 7 Test12= 1.00D-14 4.17D-09 XBig12= 5.24D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 145 with 24 vectors. Isotropic polarizability for W= 0.000000 58.50 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) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15115 -62.11298 -56.63339 -56.63018 -56.62866 Alpha occ. eigenvalues -- -10.48518 -10.48484 -10.38235 -10.38235 -8.82392 Alpha occ. eigenvalues -- -6.77802 -6.76701 -6.76182 -2.89386 -2.89180 Alpha occ. eigenvalues -- -2.88763 -2.87886 -2.87848 -1.09677 -0.95578 Alpha occ. eigenvalues -- -0.95313 -0.85454 -0.79665 -0.68065 -0.67135 Alpha occ. eigenvalues -- -0.64433 -0.61386 -0.59030 -0.58432 -0.57607 Alpha occ. eigenvalues -- -0.54405 -0.52553 -0.50365 Alpha virt. eigenvalues -- -0.27097 -0.24555 -0.08104 -0.08061 -0.05528 Alpha virt. eigenvalues -- -0.03132 -0.02387 -0.01036 -0.00432 0.00475 Alpha virt. eigenvalues -- 0.01150 0.07856 0.09711 0.11605 0.19531 Alpha virt. eigenvalues -- 0.21389 0.22186 0.24050 0.26871 0.28526 Alpha virt. eigenvalues -- 0.29336 0.31665 0.32367 0.33271 0.39564 Alpha virt. eigenvalues -- 0.46319 0.46699 0.51081 0.52694 0.54932 Alpha virt. eigenvalues -- 0.60795 0.61719 0.62343 0.66969 0.67783 Alpha virt. eigenvalues -- 0.70827 0.71881 0.72231 0.74907 0.77276 Alpha virt. eigenvalues -- 0.77351 0.84908 1.00051 1.06089 1.11286 Alpha virt. eigenvalues -- 1.24245 1.28383 1.30330 1.36442 1.48088 Alpha virt. eigenvalues -- 1.56769 1.66554 1.68730 1.70524 1.75380 Alpha virt. eigenvalues -- 1.75874 1.91573 1.96598 2.01240 2.03804 Alpha virt. eigenvalues -- 2.08469 2.10791 2.16349 2.19782 2.40092 Alpha virt. eigenvalues -- 2.48114 2.55731 3.91614 4.00706 4.18702 Alpha virt. eigenvalues -- 4.23219 8.41791 73.42588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106186 0.352777 -0.035774 0.002246 -0.000087 -0.000017 2 C 0.352777 5.102788 0.302310 -0.035774 0.003599 -0.001973 3 C -0.035774 0.302310 5.102788 0.352777 -0.024574 -0.026253 4 C 0.002246 -0.035774 0.352777 5.106186 0.373656 0.358690 5 H -0.000087 0.003599 -0.024574 0.373656 0.455800 -0.019527 6 H -0.000017 -0.001973 -0.026253 0.358690 -0.019527 0.466903 7 H 0.000155 -0.004241 -0.035366 0.381784 -0.021272 -0.019921 8 Br -0.032876 0.128969 0.128969 -0.032876 -0.004249 0.003221 9 H -0.000022 -0.040776 0.369554 -0.026714 -0.002240 -0.001073 10 H -0.026714 0.369554 -0.040776 -0.000022 0.000054 0.000056 11 H 0.358690 -0.026253 -0.001973 -0.000017 -0.000002 0.000002 12 H 0.381784 -0.035366 -0.004241 0.000155 0.000001 -0.000000 13 H 0.373656 -0.024574 0.003599 -0.000087 0.000002 -0.000002 7 8 9 10 11 12 1 C 0.000155 -0.032876 -0.000022 -0.026714 0.358690 0.381784 2 C -0.004241 0.128969 -0.040776 0.369554 -0.026253 -0.035366 3 C -0.035366 0.128969 0.369554 -0.040776 -0.001973 -0.004241 4 C 0.381784 -0.032876 -0.026714 -0.000022 -0.000017 0.000155 5 H -0.021272 -0.004249 -0.002240 0.000054 -0.000002 0.000001 6 H -0.019921 0.003221 -0.001073 0.000056 0.000002 -0.000000 7 H 0.475555 -0.000107 0.003188 0.003089 -0.000000 0.000002 8 Br -0.000107 34.640285 -0.018893 -0.018893 0.003221 -0.000107 9 H 0.003188 -0.018893 0.439673 0.002719 0.000056 0.003089 10 H 0.003089 -0.018893 0.002719 0.439673 -0.001073 0.003188 11 H -0.000000 0.003221 0.000056 -0.001073 0.466903 -0.019921 12 H 0.000002 -0.000107 0.003089 0.003188 -0.019921 0.475555 13 H 0.000001 -0.004249 0.000054 -0.002240 -0.019527 -0.021272 13 1 C 0.373656 2 C -0.024574 3 C 0.003599 4 C -0.000087 5 H 0.000002 6 H -0.000002 7 H 0.000001 8 Br -0.004249 9 H 0.000054 10 H -0.002240 11 H -0.019527 12 H -0.021272 13 H 0.455800 Mulliken charges: 1 1 C -0.480002 2 C -0.091041 3 C -0.091041 4 C -0.480002 5 H 0.238837 6 H 0.239894 7 H 0.217133 8 Br 0.207584 9 H 0.271386 10 H 0.271386 11 H 0.239894 12 H 0.217133 13 H 0.238837 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215863 2 C 0.180345 3 C 0.180345 4 C 0.215863 8 Br 0.207584 APT charges: 1 1 C -0.122005 2 C 0.423527 3 C 0.423527 4 C -0.122005 5 H 0.081142 6 H 0.084875 7 H 0.056945 8 Br -0.151346 9 H 0.051190 10 H 0.051190 11 H 0.084875 12 H 0.056945 13 H 0.081142 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100956 2 C 0.474717 3 C 0.474717 4 C 0.100956 8 Br -0.151346 Electronic spatial extent (au): = 708.1309 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.5761 Tot= 3.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7760 YY= -32.0422 ZZ= -31.3376 XY= -3.1547 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3908 YY= 1.3430 ZZ= 2.0477 XY= -3.1547 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 24.5240 XYY= 0.0000 XXY= -0.0000 XXZ= 2.9553 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.7185 XYZ= 4.7233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8141 YYYY= -265.4574 ZZZZ= -311.0115 XXXY= 74.0159 XXXZ= -0.0000 YYYX= 62.3848 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -71.5641 XXZZ= -85.0867 YYZZ= -92.6102 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 17.0783 N-N= 3.390202680897D+02 E-N=-7.159074756054D+03 KE= 2.711364010201D+03 Symmetry A KE= 1.967257013667D+03 Symmetry B KE= 7.441069965341D+02 Exact polarizability: 48.883 -7.818 58.040 -0.000 -0.000 68.566 Approx polarizability: 68.643 -5.237 81.076 -0.000 0.000 126.582 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 --- -5.9837 -4.2561 0.0099 0.0129 0.0157 4.4523 Low frequencies --- 201.5285 216.4044 228.6900 Diagonal vibrational polarizability: 4.0162019 16.1714709 12.0996045 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 B A Frequencies -- 201.5285 216.4044 228.6900 Red. masses -- 2.7449 2.6875 1.0310 Frc consts -- 0.0657 0.0742 0.0318 IR Inten -- 5.6707 15.6141 0.0310 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.22 0.03 -0.11 -0.16 0.00 0.01 0.02 2 6 0.00 -0.01 -0.02 0.08 -0.08 -0.08 -0.01 0.00 0.00 3 6 -0.00 0.01 -0.02 0.08 -0.08 0.08 0.01 -0.00 0.00 4 6 -0.04 0.06 0.22 0.03 -0.11 0.16 -0.00 -0.01 0.02 5 1 0.01 -0.05 0.43 -0.11 -0.25 0.44 0.19 0.14 -0.28 6 1 -0.18 0.29 0.26 0.07 0.20 0.22 -0.25 -0.35 -0.05 7 1 -0.01 0.01 0.24 0.07 -0.26 -0.02 0.01 0.13 0.40 8 35 0.00 -0.00 -0.08 -0.04 0.07 -0.00 -0.00 0.00 -0.01 9 1 -0.01 0.01 -0.08 0.06 -0.05 0.05 0.01 -0.01 -0.02 10 1 0.01 -0.01 -0.08 0.06 -0.05 -0.05 -0.01 0.01 -0.02 11 1 0.18 -0.29 0.26 0.07 0.20 -0.22 0.25 0.35 -0.05 12 1 0.01 -0.01 0.24 0.07 -0.26 0.02 -0.01 -0.13 0.40 13 1 -0.01 0.05 0.43 -0.11 -0.25 -0.44 -0.19 -0.14 -0.28 4 5 6 B B A Frequencies -- 233.2849 293.0134 419.6786 Red. masses -- 1.2398 2.2208 4.6665 Frc consts -- 0.0398 0.1123 0.4843 IR Inten -- 5.7259 0.1389 34.9179 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 -0.07 -0.10 0.01 -0.09 0.12 0.04 2 6 0.03 -0.04 -0.02 0.10 0.16 -0.06 -0.07 -0.01 0.31 3 6 0.03 -0.04 0.02 0.10 0.16 0.06 0.07 0.01 0.31 4 6 0.04 0.00 0.06 -0.07 -0.10 -0.01 0.09 -0.12 0.04 5 1 0.27 0.13 -0.20 -0.28 -0.01 -0.19 -0.17 -0.05 -0.09 6 1 -0.21 -0.30 0.00 -0.17 -0.30 -0.05 0.31 -0.28 0.02 7 1 0.04 0.17 0.43 0.06 -0.28 0.12 0.10 -0.22 -0.12 8 35 -0.02 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.11 9 1 0.03 -0.06 -0.01 0.05 0.29 0.15 0.09 -0.06 0.27 10 1 0.03 -0.06 0.01 0.05 0.29 -0.15 -0.09 0.06 0.27 11 1 -0.21 -0.30 -0.00 -0.17 -0.30 0.05 -0.31 0.28 0.02 12 1 0.04 0.17 -0.43 0.06 -0.28 -0.12 -0.10 0.22 -0.12 13 1 0.27 0.13 0.20 -0.28 -0.01 0.19 0.17 0.05 -0.09 7 8 9 B A A Frequencies -- 434.1986 470.8624 850.0101 Red. masses -- 3.5382 2.9845 1.9065 Frc consts -- 0.3930 0.3899 0.8116 IR Inten -- 35.1789 6.4727 5.0687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 -0.10 0.18 0.05 -0.06 0.12 0.04 2 6 0.10 0.05 0.31 -0.16 0.04 -0.13 0.11 0.09 -0.03 3 6 0.10 0.05 -0.31 0.16 -0.04 -0.13 -0.11 -0.09 -0.03 4 6 -0.01 -0.01 0.04 0.10 -0.18 0.05 0.06 -0.12 0.04 5 1 0.03 -0.09 0.21 -0.06 -0.21 0.11 0.46 -0.13 0.04 6 1 -0.29 0.22 0.07 -0.08 -0.09 0.05 0.30 -0.02 0.06 7 1 0.10 -0.14 0.18 0.24 -0.39 0.12 -0.16 0.24 -0.07 8 35 -0.03 -0.02 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 9 1 0.09 0.07 -0.35 0.21 -0.15 -0.21 -0.21 0.08 -0.05 10 1 0.09 0.07 0.35 -0.21 0.15 -0.21 0.21 -0.08 -0.05 11 1 -0.29 0.22 -0.07 0.08 0.09 0.05 -0.30 0.02 0.06 12 1 0.10 -0.14 -0.18 -0.24 0.39 0.12 0.16 -0.24 -0.07 13 1 0.03 -0.09 -0.21 0.06 0.21 0.11 -0.46 0.13 0.04 10 11 12 B A B Frequencies -- 922.9517 976.4173 990.9851 Red. masses -- 1.3416 1.1674 1.2572 Frc consts -- 0.6733 0.6557 0.7274 IR Inten -- 15.9683 19.0843 46.9505 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 -0.03 0.02 -0.07 0.02 -0.08 -0.01 2 6 -0.04 0.04 0.03 0.01 0.02 0.01 -0.04 0.03 0.05 3 6 -0.04 0.04 -0.03 -0.01 -0.02 0.01 -0.04 0.03 -0.05 4 6 0.03 -0.04 0.09 0.03 -0.02 -0.07 0.02 -0.08 0.01 5 1 -0.04 0.10 -0.18 0.17 -0.16 0.19 0.34 -0.10 0.04 6 1 0.43 -0.26 0.05 -0.32 0.21 -0.03 0.11 0.06 0.04 7 1 -0.06 0.01 -0.19 0.09 -0.03 0.18 -0.13 0.18 -0.02 8 35 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.07 0.05 -0.38 0.01 0.01 0.46 -0.16 0.35 0.38 10 1 -0.07 0.05 0.38 -0.01 -0.01 0.46 -0.16 0.35 -0.38 11 1 0.43 -0.26 -0.05 0.32 -0.21 -0.03 0.11 0.06 -0.04 12 1 -0.06 0.01 0.19 -0.09 0.03 0.18 -0.13 0.18 0.02 13 1 -0.04 0.10 0.18 -0.17 0.16 0.19 0.34 -0.10 -0.04 13 14 15 B A B Frequencies -- 1059.5511 1071.2438 1125.7948 Red. masses -- 1.4855 1.3921 2.1897 Frc consts -- 0.9826 0.9412 1.6351 IR Inten -- 15.7430 30.5631 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.05 -0.04 -0.02 0.07 -0.13 0.06 -0.06 2 6 -0.09 -0.01 0.07 0.03 -0.03 -0.09 0.13 -0.10 0.06 3 6 -0.09 -0.01 -0.07 -0.03 0.03 -0.09 0.13 -0.10 -0.06 4 6 0.08 0.03 0.05 0.04 0.02 0.07 -0.13 0.06 0.06 5 1 -0.25 0.09 -0.06 -0.15 0.12 -0.12 -0.14 0.19 -0.19 6 1 -0.01 -0.19 -0.00 0.14 -0.23 0.02 0.19 -0.14 0.02 7 1 0.24 -0.29 -0.02 0.09 -0.14 -0.11 -0.26 0.17 -0.24 8 35 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.02 -0.12 0.46 -0.06 0.21 0.52 0.12 0.03 0.35 10 1 0.02 -0.12 -0.46 0.06 -0.21 0.52 0.12 0.03 -0.35 11 1 -0.01 -0.19 0.00 -0.14 0.23 0.02 0.19 -0.14 -0.02 12 1 0.24 -0.29 0.02 -0.09 0.14 -0.11 -0.26 0.17 0.24 13 1 -0.25 0.09 0.06 0.15 -0.12 -0.12 -0.14 0.19 0.19 16 17 18 A A B Frequencies -- 1202.4482 1242.1494 1341.8833 Red. masses -- 1.7792 1.8699 1.2578 Frc consts -- 1.5157 1.6998 1.3344 IR Inten -- 0.3619 2.0092 3.5865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.02 0.01 -0.06 0.02 0.04 0.05 0.01 2 6 0.14 -0.03 0.03 0.07 0.18 -0.01 0.01 -0.08 -0.01 3 6 -0.14 0.03 0.03 -0.07 -0.18 -0.01 0.01 -0.08 0.01 4 6 0.12 0.03 -0.02 -0.01 0.06 0.02 0.04 0.05 -0.01 5 1 -0.16 -0.02 0.09 -0.18 0.06 0.00 -0.20 0.03 0.05 6 1 -0.15 -0.05 -0.04 -0.03 -0.17 -0.02 -0.15 -0.09 -0.04 7 1 0.33 -0.29 0.14 0.05 -0.11 -0.07 0.07 -0.03 -0.03 8 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.23 0.13 -0.35 0.13 -0.59 0.09 -0.31 0.54 -0.14 10 1 0.23 -0.13 -0.35 -0.13 0.59 0.09 -0.31 0.54 0.14 11 1 0.15 0.05 -0.04 0.03 0.17 -0.02 -0.15 -0.09 0.04 12 1 -0.33 0.29 0.14 -0.05 0.11 -0.07 0.07 -0.03 0.03 13 1 0.16 0.02 0.09 0.18 -0.06 0.00 -0.20 0.03 -0.05 19 20 21 B A A Frequencies -- 1429.6991 1431.4768 1463.0198 Red. masses -- 1.1926 1.1864 1.2947 Frc consts -- 1.4363 1.4324 1.6327 IR Inten -- 29.0688 4.4883 13.8846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.04 0.07 -0.04 -0.04 0.01 0.05 0.00 2 6 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.06 -0.08 -0.01 3 6 0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.06 0.08 -0.01 4 6 -0.06 0.06 -0.04 -0.07 0.04 -0.04 -0.01 -0.05 0.00 5 1 0.19 -0.15 0.34 0.21 -0.14 0.29 -0.02 0.11 -0.28 6 1 0.34 -0.32 -0.08 0.40 -0.24 -0.06 0.24 0.36 0.08 7 1 0.13 -0.19 0.21 0.14 -0.19 0.26 0.07 -0.06 0.27 8 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.01 0.04 0.01 0.03 -0.02 0.02 0.14 -0.33 0.06 10 1 -0.01 0.04 -0.01 -0.03 0.02 0.02 -0.14 0.33 0.06 11 1 0.34 -0.32 0.08 -0.40 0.24 -0.06 -0.24 -0.36 0.08 12 1 0.13 -0.19 -0.21 -0.14 0.19 0.26 -0.07 0.06 0.27 13 1 0.19 -0.15 -0.34 -0.21 0.14 0.29 0.02 -0.11 -0.28 22 23 24 B A B Frequencies -- 1480.6148 1497.5604 1512.3276 Red. masses -- 1.0391 1.1783 1.0750 Frc consts -- 1.3421 1.5570 1.4486 IR Inten -- 30.1455 36.6876 19.6182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.02 -0.01 0.03 0.04 -0.02 0.02 2 6 -0.00 -0.02 0.01 0.03 -0.08 0.01 -0.00 0.02 0.02 3 6 -0.00 -0.02 -0.01 -0.03 0.08 0.01 -0.00 0.02 -0.02 4 6 -0.01 -0.02 -0.02 -0.02 0.01 0.03 0.04 -0.02 -0.02 5 1 -0.22 0.08 -0.18 0.43 0.01 -0.02 -0.37 -0.15 0.27 6 1 0.33 0.30 0.05 -0.21 -0.09 -0.00 0.01 -0.20 -0.04 7 1 0.08 0.03 0.44 0.03 -0.25 -0.37 -0.17 0.41 0.12 8 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.04 0.06 0.02 0.11 -0.20 -0.02 0.05 -0.08 0.03 10 1 -0.04 0.06 -0.02 -0.11 0.20 -0.02 0.05 -0.08 -0.03 11 1 0.33 0.30 -0.05 0.21 0.09 -0.00 0.01 -0.20 0.04 12 1 0.08 0.03 -0.44 -0.03 0.25 -0.37 -0.17 0.41 -0.12 13 1 -0.22 0.08 0.18 -0.43 -0.01 -0.02 -0.37 -0.15 -0.27 25 26 27 A B A Frequencies -- 1518.1282 3039.9227 3040.1686 Red. masses -- 1.3367 1.0489 1.0490 Frc consts -- 1.8151 5.7111 5.7125 IR Inten -- 0.2706 14.2547 10.1813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 6 0.04 -0.10 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.04 0.10 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.05 -0.02 -0.01 -0.01 0.02 -0.04 -0.01 0.02 -0.04 5 1 -0.21 -0.18 0.30 -0.01 -0.18 -0.11 -0.01 -0.19 -0.11 6 1 -0.06 -0.27 -0.05 -0.02 -0.11 0.62 -0.02 -0.11 0.62 7 1 -0.17 0.36 -0.01 0.20 0.11 -0.06 0.20 0.11 -0.06 8 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.14 -0.25 0.03 0.00 0.00 0.00 0.01 0.00 -0.00 10 1 -0.14 0.25 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 11 1 0.06 0.27 -0.05 -0.02 -0.11 -0.62 0.02 0.11 0.62 12 1 0.17 -0.36 -0.01 0.20 0.11 0.06 -0.20 -0.11 -0.06 13 1 0.21 0.18 0.30 -0.01 -0.18 0.11 0.01 0.19 -0.11 28 29 30 B A A Frequencies -- 3128.0324 3128.1532 3171.3552 Red. masses -- 1.0847 1.0847 1.1047 Frc consts -- 6.2531 6.2535 6.5462 IR Inten -- 0.7355 3.3544 0.1587 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.03 0.01 -0.05 0.03 0.05 -0.01 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 4 6 0.03 -0.01 -0.05 0.03 -0.01 -0.05 -0.03 -0.05 -0.01 5 1 0.02 0.42 0.21 0.02 0.42 0.21 0.01 0.39 0.21 6 1 -0.01 -0.06 0.29 -0.01 -0.06 0.29 -0.00 -0.01 -0.01 7 1 -0.37 -0.21 0.08 -0.37 -0.21 0.08 0.39 0.21 -0.10 8 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.03 0.01 -0.00 0.03 0.02 -0.00 -0.28 -0.14 0.03 10 1 0.03 0.01 0.00 -0.03 -0.02 -0.00 0.28 0.14 0.03 11 1 -0.01 -0.06 -0.29 0.01 0.06 0.29 0.00 0.01 -0.01 12 1 -0.37 -0.21 -0.08 0.37 0.21 0.08 -0.39 -0.21 -0.10 13 1 0.02 0.42 -0.21 -0.02 -0.42 0.21 -0.01 -0.39 0.21 31 32 33 B A B Frequencies -- 3171.9437 3185.5811 3196.6740 Red. masses -- 1.1059 1.0942 1.0897 Frc consts -- 6.5555 6.5421 6.5608 IR Inten -- 0.9929 1.1902 9.2513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.01 0.02 0.02 -0.00 -0.01 -0.01 -0.00 2 6 0.02 0.01 0.00 0.05 0.03 0.01 -0.05 -0.02 -0.01 3 6 0.02 0.01 -0.00 -0.05 -0.03 0.01 -0.05 -0.02 0.01 4 6 -0.04 -0.05 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 5 1 0.01 0.42 0.22 0.00 0.17 0.09 0.00 0.10 0.05 6 1 -0.01 -0.01 -0.02 -0.00 0.00 -0.03 -0.00 0.00 -0.02 7 1 0.41 0.23 -0.11 0.21 0.11 -0.05 0.14 0.07 -0.03 8 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.18 -0.09 0.02 0.57 0.27 -0.06 0.60 0.30 -0.06 10 1 -0.18 -0.09 -0.02 -0.57 -0.27 -0.06 0.60 0.30 0.06 11 1 -0.01 -0.01 0.02 0.00 -0.00 -0.03 -0.00 0.00 0.02 12 1 0.41 0.23 0.11 -0.21 -0.11 -0.05 0.14 0.07 0.03 13 1 0.01 0.42 -0.22 -0.00 -0.17 0.09 0.00 0.10 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 521.718317 612.096909 1047.493135 X -0.000000 -0.566964 0.823742 Y 0.000000 0.823742 0.566964 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16602 0.14150 0.08269 Rotational constants (GHZ): 3.45923 2.94846 1.72291 Zero-point vibrational energy 291145.7 (Joules/Mol) 69.58548 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 289.95 311.36 329.03 335.65 421.58 (Kelvin) 603.82 624.71 677.47 1222.97 1327.92 1404.85 1425.81 1524.46 1541.28 1619.77 1730.05 1787.18 1930.67 2057.02 2059.58 2104.96 2130.27 2154.66 2175.90 2184.25 4373.77 4374.12 4500.54 4500.71 4562.87 4563.72 4583.34 4599.30 Zero-point correction= 0.110892 (Hartree/Particle) Thermal correction to Energy= 0.117441 Thermal correction to Enthalpy= 0.118385 Thermal correction to Gibbs Free Energy= 0.080750 Sum of electronic and zero-point Energies= -2728.543279 Sum of electronic and thermal Energies= -2728.536730 Sum of electronic and thermal Enthalpies= -2728.535786 Sum of electronic and thermal Free Energies= -2728.573421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.695 22.826 79.209 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 25.928 Vibrational 71.918 16.864 12.669 Vibration 1 0.638 1.838 2.119 Vibration 2 0.645 1.816 1.989 Vibration 3 0.651 1.797 1.889 Vibration 4 0.654 1.790 1.854 Vibration 5 0.688 1.687 1.456 Vibration 6 0.782 1.427 0.893 Vibration 7 0.795 1.396 0.845 Vibration 8 0.828 1.315 0.735 Q Log10(Q) Ln(Q) Total Bot 0.720384D-37 -37.142436 -85.523620 Total V=0 0.731272D+14 13.864079 31.923222 Vib (Bot) 0.112897D-49 -49.947318 -115.007950 Vib (Bot) 1 0.988834D+00 -0.004877 -0.011229 Vib (Bot) 2 0.915413D+00 -0.038383 -0.088380 Vib (Bot) 3 0.861738D+00 -0.064625 -0.148804 Vib (Bot) 4 0.843061D+00 -0.074141 -0.170716 Vib (Bot) 5 0.651566D+00 -0.186041 -0.428376 Vib (Bot) 6 0.418492D+00 -0.378313 -0.871097 Vib (Bot) 7 0.399970D+00 -0.397973 -0.916366 Vib (Bot) 8 0.357963D+00 -0.446162 -1.027325 Vib (V=0) 0.114603D+02 1.059197 2.438892 Vib (V=0) 1 0.160806D+01 0.206302 0.475027 Vib (V=0) 2 0.154306D+01 0.188384 0.433770 Vib (V=0) 3 0.149629D+01 0.175015 0.402988 Vib (V=0) 4 0.148018D+01 0.170314 0.392163 Vib (V=0) 5 0.132130D+01 0.121002 0.278618 Vib (V=0) 6 0.115202D+01 0.061462 0.141521 Vib (V=0) 7 0.114029D+01 0.057017 0.131286 Vib (V=0) 8 0.111493D+01 0.047247 0.108791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616400D+08 7.789863 17.936821 Rotational 0.103519D+06 5.015019 11.547509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023454 0.000000231 -0.000010882 2 6 0.000075829 -0.000040696 0.000036072 3 6 -0.000085838 -0.000034815 -0.000011276 4 6 0.000023617 0.000001005 0.000010476 5 1 0.000011842 -0.000011662 -0.000004650 6 1 -0.000005580 0.000021464 0.000003151 7 1 -0.000017034 0.000014015 0.000002949 8 35 0.000003642 0.000027475 -0.000009022 9 1 0.000014860 -0.000000483 -0.000008938 10 1 -0.000013818 0.000008341 0.000006357 11 1 0.000010218 0.000013528 -0.000014641 12 1 0.000019575 0.000005159 -0.000009245 13 1 -0.000013860 -0.000003560 0.000009649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085838 RMS 0.000024175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047742 RMS 0.000012140 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 --- 0.00253 0.00253 0.01328 0.01990 0.02753 Eigenvalues --- 0.03977 0.04179 0.04575 0.04584 0.05612 Eigenvalues --- 0.08384 0.09552 0.10225 0.10823 0.12958 Eigenvalues --- 0.12993 0.13449 0.13608 0.15316 0.16772 Eigenvalues --- 0.17554 0.18549 0.30998 0.32000 0.33302 Eigenvalues --- 0.33539 0.34666 0.34837 0.34869 0.35381 Eigenvalues --- 0.35403 0.35926 0.36042 Angle between quadratic step and forces= 55.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015324 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81915 0.00002 0.00000 0.00010 0.00010 2.81925 R2 2.08077 0.00002 0.00000 0.00005 0.00005 2.08082 R3 2.06482 0.00002 0.00000 0.00005 0.00005 2.06487 R4 2.06549 0.00001 0.00000 0.00002 0.00002 2.06551 R5 2.76612 -0.00005 0.00000 -0.00017 -0.00017 2.76595 R6 3.98776 -0.00002 0.00000 -0.00025 -0.00025 3.98751 R7 2.05935 0.00002 0.00000 0.00005 0.00005 2.05940 R8 2.81915 0.00002 0.00000 0.00010 0.00010 2.81925 R9 3.98776 -0.00002 0.00000 -0.00025 -0.00025 3.98751 R10 2.05935 0.00002 0.00000 0.00005 0.00005 2.05940 R11 2.06549 0.00001 0.00000 0.00002 0.00002 2.06551 R12 2.08077 0.00002 0.00000 0.00005 0.00005 2.08082 R13 2.06482 0.00002 0.00000 0.00005 0.00005 2.06487 A1 1.86062 0.00001 0.00000 0.00004 0.00004 1.86065 A2 1.97002 0.00000 0.00000 -0.00001 -0.00001 1.97001 A3 1.94418 -0.00002 0.00000 -0.00010 -0.00010 1.94409 A4 1.89436 -0.00001 0.00000 -0.00016 -0.00016 1.89420 A5 1.87048 0.00000 0.00000 0.00009 0.00009 1.87057 A6 1.91989 0.00001 0.00000 0.00013 0.00013 1.92002 A7 2.15338 0.00001 0.00000 0.00008 0.00008 2.15347 A8 1.98008 0.00000 0.00000 0.00016 0.00016 1.98025 A9 2.04755 -0.00001 0.00000 -0.00013 -0.00013 2.04742 A10 2.02213 -0.00000 0.00000 -0.00001 -0.00001 2.02212 A11 1.81598 -0.00000 0.00000 0.00001 0.00001 1.81599 A12 2.15338 0.00001 0.00000 0.00008 0.00008 2.15347 A13 2.02213 -0.00000 0.00000 -0.00001 -0.00001 2.02212 A14 1.98008 0.00000 0.00000 0.00016 0.00016 1.98025 A15 2.04755 -0.00001 0.00000 -0.00013 -0.00013 2.04742 A16 1.81598 -0.00000 0.00000 0.00001 0.00001 1.81599 A17 1.94418 -0.00002 0.00000 -0.00010 -0.00010 1.94409 A18 1.86062 0.00001 0.00000 0.00004 0.00004 1.86065 A19 1.97002 0.00000 0.00000 -0.00001 -0.00001 1.97001 A20 1.87048 0.00000 0.00000 0.00009 0.00009 1.87057 A21 1.91989 0.00001 0.00000 0.00013 0.00013 1.92002 A22 1.89436 -0.00001 0.00000 -0.00016 -0.00016 1.89420 D1 -1.59419 0.00001 0.00000 0.00033 0.00033 -1.59386 D2 -2.99727 -0.00000 0.00000 0.00020 0.00020 -2.99707 D3 1.16611 0.00000 0.00000 0.00016 0.00016 1.16626 D4 0.48401 0.00000 0.00000 0.00015 0.00015 0.48416 D5 -0.91907 -0.00001 0.00000 0.00003 0.00003 -0.91904 D6 -3.03888 -0.00000 0.00000 -0.00002 -0.00002 -3.03889 D7 2.65402 0.00001 0.00000 0.00024 0.00024 2.65426 D8 1.25093 -0.00000 0.00000 0.00012 0.00012 1.25105 D9 -0.86887 -0.00000 0.00000 0.00007 0.00007 -0.86880 D10 2.60628 -0.00001 0.00000 -0.00036 -0.00036 2.60592 D11 -0.15908 -0.00000 0.00000 -0.00017 -0.00017 -0.15924 D12 -0.15908 -0.00000 0.00000 -0.00017 -0.00017 -0.15924 D13 -2.92444 0.00000 0.00000 0.00003 0.00003 -2.92441 D14 2.65402 0.00001 0.00000 0.00024 0.00024 2.65426 D15 -1.59419 0.00001 0.00000 0.00033 0.00033 -1.59386 D16 0.48401 0.00000 0.00000 0.00015 0.00015 0.48416 D17 1.25093 -0.00000 0.00000 0.00012 0.00012 1.25105 D18 -2.99727 -0.00000 0.00000 0.00020 0.00020 -2.99707 D19 -0.91907 -0.00001 0.00000 0.00003 0.00003 -0.91904 D20 -0.86887 -0.00000 0.00000 0.00007 0.00007 -0.86880 D21 1.16611 0.00000 0.00000 0.00016 0.00016 1.16626 D22 -3.03888 -0.00000 0.00000 -0.00002 -0.00002 -3.03889 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.806003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4918 -DE/DX = 0.0 ! ! R2 R(1,11) 1.1011 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,13) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4638 -DE/DX = 0.0 ! ! R6 R(2,8) 2.1102 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4918 -DE/DX = 0.0 ! ! R9 R(3,8) 2.1102 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0898 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1011 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,11) 106.6054 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.8736 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.3935 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.5387 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.1705 -DE/DX = 0.0 ! ! A6 A(12,1,13) 110.0018 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.3797 -DE/DX = 0.0 ! ! A8 A(1,2,8) 113.4504 -DE/DX = 0.0 ! ! A9 A(1,2,10) 117.3158 -DE/DX = 0.0 ! ! A10 A(3,2,10) 115.8596 -DE/DX = 0.0 ! ! A11 A(8,2,10) 104.048 -DE/DX = 0.0 ! ! A12 A(2,3,4) 123.3797 -DE/DX = 0.0 ! ! A13 A(2,3,9) 115.8596 -DE/DX = 0.0 ! ! A14 A(4,3,8) 113.4504 -DE/DX = 0.0 ! ! A15 A(4,3,9) 117.3158 -DE/DX = 0.0 ! ! A16 A(8,3,9) 104.048 -DE/DX = 0.0 ! ! A17 A(3,4,5) 111.3935 -DE/DX = 0.0 ! ! A18 A(3,4,6) 106.6054 -DE/DX = 0.0 ! ! A19 A(3,4,7) 112.8736 -DE/DX = 0.0 ! ! A20 A(5,4,6) 107.1705 -DE/DX = 0.0 ! ! A21 A(5,4,7) 110.0018 -DE/DX = 0.0 ! ! A22 A(6,4,7) 108.5387 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -91.3403 -DE/DX = 0.0 ! ! D2 D(11,1,2,8) -171.7311 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 66.8131 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 27.7318 -DE/DX = 0.0 ! ! D5 D(12,1,2,8) -52.6591 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -174.1148 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 152.064 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 71.6732 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -49.7826 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 149.329 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -9.1145 -DE/DX = 0.0 ! ! D12 D(10,2,3,4) -9.1145 -DE/DX = 0.0 ! ! D13 D(10,2,3,9) -167.5579 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 152.064 -DE/DX = 0.0 ! ! D15 D(2,3,4,6) -91.3403 -DE/DX = 0.0 ! ! D16 D(2,3,4,7) 27.7318 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 71.6732 -DE/DX = 0.0 ! ! D18 D(8,3,4,6) -171.7311 -DE/DX = 0.0 ! ! D19 D(8,3,4,7) -52.6591 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -49.7826 -DE/DX = 0.0 ! ! D21 D(9,3,4,6) 66.8131 -DE/DX = 0.0 ! ! D22 D(9,3,4,7) -174.1148 -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 0.140696D+01 0.357613D+01 0.119287D+02 x 0.175794D+00 0.446823D+00 0.149044D+01 y 0.132626D+01 0.337101D+01 0.112445D+02 z -0.435503D+00 -0.110694D+01 -0.369235D+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 0.584963D+02 0.866826D+01 0.964473D+01 aniso 0.217808D+02 0.322758D+01 0.359117D+01 xx 0.505439D+02 0.748983D+01 0.833357D+01 yx 0.477961D+01 0.708265D+00 0.788051D+00 yy 0.665216D+02 0.985749D+01 0.109679D+02 zx 0.728095D+01 0.107893D+01 0.120047D+01 zy -0.429553D+01 -0.636532D+00 -0.708237D+00 zz 0.584233D+02 0.865744D+01 0.963270D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01358438 -0.00750258 0.01146512 6 0.67930247 -2.67523212 -0.61112741 6 3.27313045 -3.63621432 -0.61112741 6 3.93884855 -6.30394386 0.01146512 1 5.67760054 -6.88788949 -0.93826602 1 4.30754400 -6.36260131 2.05847251 1 2.41806209 -7.63229658 -0.42001414 35 1.97621646 -3.15572322 -4.35136867 1 4.75541283 -2.22079190 -0.41031363 1 -0.80297991 -4.09065454 -0.41031363 1 -0.35511108 0.05115487 2.05847251 1 1.53437084 1.32085015 -0.42001414 1 -1.72516761 0.57644305 -0.93826602 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140696D+01 0.357613D+01 0.119287D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140696D+01 0.357613D+01 0.119287D+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 0.584963D+02 0.866826D+01 0.964473D+01 aniso 0.217808D+02 0.322758D+01 0.359117D+01 xx 0.518410D+02 0.768204D+01 0.854742D+01 yx -0.891422D+01 -0.132095D+01 -0.146976D+01 yy 0.550822D+02 0.816234D+01 0.908183D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.685657D+02 0.101604D+02 0.113050D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\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,R-bromonium of trans-2-butene\\1,1\C,0.00750382 44,0.0063488008,0.0027626768\C,0.1874534743,0.1179015165,1.4794901453\ C,1.4979476358,0.1579210037,2.130352817\C,1.7602272905,0.8906034437,3. 4031197736\H,2.5787787973,0.4334328367,3.9649359382\H,2.0855602794,1.9 04132706,3.1214587532\H,0.8733049787,0.9737146361,4.0358592435\Br,0.59 54007031,-1.7278154479,2.4175705936\H,2.3536300839,-0.0532306222,1.489 4178022\H,-0.6416738851,0.5293951074,2.0546388224\H,-0.0471382703,1.03 50174081,-0.3861732916\H,0.8373684491,-0.5072278769,-0.4886247417\H,-0 .9366376399,-0.4839803021,-0.247922788\\Version=ES64L-G16RevC.01\State =1-A\HF=-2728.6541707\RMSD=1.432e-09\RMSF=2.418e-05\ZeroPoint=0.110891 5\Thermal=0.1174405\ETot=-2728.5367302\HTot=-2728.535786\GTot=-2728.57 34206\Dipole=0.1757939,1.3262575,-0.4355035\DipoleDeriv=-0.0112912,0.0 412493,-0.0968706,0.0724671,-0.1139047,0.2362798,-0.0820378,0.1093961, -0.2408196,0.1220864,-0.1102874,0.1202091,-0.3220565,0.4633035,-0.5531 354,0.2346736,-0.363488,0.6851899,0.2863467,0.3146166,0.1162875,0.5379 335,0.8077067,0.3568244,0.0369898,0.1625157,0.1765263,-0.064014,-0.148 5071,-0.0946549,-0.1552724,-0.2627905,-0.1682075,-0.0350213,-0.0511942 ,-0.039211,0.0867497,0.0666005,0.0001257,0.0619832,0.0837177,0.0275909 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47,0.00048255,0.00073588,0.00091445,0.01096395,0.00511647,0.00342904,0 .01204562,0.00848265,0.00406740,0.05760223,0.03093328,0.06842370\\0.00 002345,-0.00000023,0.00001088,-0.00007583,0.00004070,-0.00003607,0.000 08584,0.00003482,0.00001128,-0.00002362,-0.00000101,-0.00001048,-0.000 01184,0.00001166,0.00000465,0.00000558,-0.00002146,-0.00000315,0.00001 703,-0.00001402,-0.00000295,-0.00000364,-0.00002747,0.00000902,-0.0000 1486,0.00000048,0.00000894,0.00001382,-0.00000834,-0.00000636,-0.00001 022,-0.00001353,0.00001464,-0.00001958,-0.00000516,0.00000925,0.000013 86,0.00000356,-0.00000965\\\@ The archive entry for this job was punched. HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 14:52:03 2020.