Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273838/Gau-72902.inp" -scrdir="/scratch/webmo-1704971/273838/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 72903. 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 10-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C6H10Br(+1) cyclohexene bromonium --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 Br 2 B13 1 A12 6 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51904 B2 1.75628 B3 1.51744 B4 1.53284 B5 1.53235 B6 1.1159 B7 1.11692 B8 1.11574 B9 1.1169 B10 1.11516 B11 1.11531 B12 1.11437 B13 1.90302 B14 1.11421 B15 1.11482 B16 1.11564 A1 118.72448 A2 114.62666 A3 112.75585 A4 112.80488 A5 109.74133 A6 108.96823 A7 110.00361 A8 109.41302 A9 108.22179 A10 108.42389 A11 113.14777 A12 108.64271 A13 121.93292 A14 106.88583 A15 109.71288 D1 11.78482 D2 -28.6762 D3 -21.61667 D4 -72.01493 D5 171.29299 D6 51.60993 D7 168.98333 D8 92.53549 D9 -151.21642 D10 156.4449 D11 -89.62034 D12 139.18948 D13 98.91405 D14 -145.02076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 estimate D2E/DX2 ! ! R2 R(1,6) 1.5324 estimate D2E/DX2 ! ! R3 R(1,16) 1.1148 estimate D2E/DX2 ! ! R4 R(1,17) 1.1156 estimate D2E/DX2 ! ! R5 R(2,3) 1.7563 estimate D2E/DX2 ! ! R6 R(2,14) 1.903 estimate D2E/DX2 ! ! R7 R(2,15) 1.1142 estimate D2E/DX2 ! ! R8 R(3,4) 1.5174 estimate D2E/DX2 ! ! R9 R(3,13) 1.1144 estimate D2E/DX2 ! ! R10 R(3,14) 1.897 estimate D2E/DX2 ! ! R11 R(4,5) 1.5328 estimate D2E/DX2 ! ! R12 R(4,11) 1.1152 estimate D2E/DX2 ! ! R13 R(4,12) 1.1153 estimate D2E/DX2 ! ! R14 R(5,6) 1.5351 estimate D2E/DX2 ! ! R15 R(5,9) 1.1157 estimate D2E/DX2 ! ! R16 R(5,10) 1.1169 estimate D2E/DX2 ! ! R17 R(6,7) 1.1159 estimate D2E/DX2 ! ! R18 R(6,8) 1.1169 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.8049 estimate D2E/DX2 ! ! A2 A(2,1,16) 106.8858 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.7129 estimate D2E/DX2 ! ! A4 A(6,1,16) 109.604 estimate D2E/DX2 ! ! A5 A(6,1,17) 110.3054 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.3275 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.7245 estimate D2E/DX2 ! ! A8 A(1,2,14) 108.6427 estimate D2E/DX2 ! ! A9 A(1,2,15) 121.9329 estimate D2E/DX2 ! ! A10 A(3,2,15) 116.6577 estimate D2E/DX2 ! ! A11 A(14,2,15) 111.1306 estimate D2E/DX2 ! ! A12 A(2,3,4) 114.6267 estimate D2E/DX2 ! ! A13 A(2,3,13) 113.1478 estimate D2E/DX2 ! ! A14 A(4,3,13) 121.2003 estimate D2E/DX2 ! ! A15 A(4,3,14) 116.9418 estimate D2E/DX2 ! ! A16 A(13,3,14) 114.3096 estimate D2E/DX2 ! ! A17 A(3,4,5) 112.7558 estimate D2E/DX2 ! ! A18 A(3,4,11) 108.2218 estimate D2E/DX2 ! ! A19 A(3,4,12) 108.4239 estimate D2E/DX2 ! ! A20 A(5,4,11) 109.4479 estimate D2E/DX2 ! ! A21 A(5,4,12) 110.3865 estimate D2E/DX2 ! ! A22 A(11,4,12) 107.441 estimate D2E/DX2 ! ! A23 A(4,5,6) 111.307 estimate D2E/DX2 ! ! A24 A(4,5,9) 110.0848 estimate D2E/DX2 ! ! A25 A(4,5,10) 108.8434 estimate D2E/DX2 ! ! A26 A(6,5,9) 110.0036 estimate D2E/DX2 ! ! A27 A(6,5,10) 109.413 estimate D2E/DX2 ! ! A28 A(9,5,10) 107.0848 estimate D2E/DX2 ! ! A29 A(1,6,5) 111.8422 estimate D2E/DX2 ! ! A30 A(1,6,7) 109.7413 estimate D2E/DX2 ! ! A31 A(1,6,8) 108.9682 estimate D2E/DX2 ! ! A32 A(5,6,7) 109.5907 estimate D2E/DX2 ! ! A33 A(5,6,8) 109.7082 estimate D2E/DX2 ! ! A34 A(7,6,8) 106.8607 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -21.6167 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -89.6203 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 139.1895 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 98.914 estimate D2E/DX2 ! ! D5 D(16,1,2,14) 30.9104 estimate D2E/DX2 ! ! D6 D(16,1,2,15) -100.2798 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -145.0208 estimate D2E/DX2 ! ! D8 D(17,1,2,14) 146.9756 estimate D2E/DX2 ! ! D9 D(17,1,2,15) 15.7854 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 49.8305 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -72.0149 estimate D2E/DX2 ! ! D12 D(2,1,6,8) 171.293 estimate D2E/DX2 ! ! D13 D(16,1,6,5) -69.132 estimate D2E/DX2 ! ! D14 D(16,1,6,7) 169.0225 estimate D2E/DX2 ! ! D15 D(16,1,6,8) 52.3304 estimate D2E/DX2 ! ! D16 D(17,1,6,5) 172.9054 estimate D2E/DX2 ! ! D17 D(17,1,6,7) 51.0599 estimate D2E/DX2 ! ! D18 D(17,1,6,8) -65.6322 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 11.7848 estimate D2E/DX2 ! ! D20 D(1,2,3,13) 156.4449 estimate D2E/DX2 ! ! D21 D(15,2,3,4) -150.0234 estimate D2E/DX2 ! ! D22 D(15,2,3,13) -5.3633 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -28.6762 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 92.5355 estimate D2E/DX2 ! ! D25 D(2,3,4,12) -151.2164 estimate D2E/DX2 ! ! D26 D(13,3,4,5) -170.2289 estimate D2E/DX2 ! ! D27 D(13,3,4,11) -49.0172 estimate D2E/DX2 ! ! D28 D(13,3,4,12) 67.2309 estimate D2E/DX2 ! ! D29 D(14,3,4,5) 41.8108 estimate D2E/DX2 ! ! D30 D(14,3,4,11) 163.0225 estimate D2E/DX2 ! ! D31 D(14,3,4,12) -80.7294 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 58.2449 estimate D2E/DX2 ! ! D33 D(3,4,5,9) -64.0017 estimate D2E/DX2 ! ! D34 D(3,4,5,10) 178.9134 estimate D2E/DX2 ! ! D35 D(11,4,5,6) -62.2669 estimate D2E/DX2 ! ! D36 D(11,4,5,9) 175.4865 estimate D2E/DX2 ! ! D37 D(11,4,5,10) 58.4016 estimate D2E/DX2 ! ! D38 D(12,4,5,6) 179.6781 estimate D2E/DX2 ! ! D39 D(12,4,5,9) 57.4315 estimate D2E/DX2 ! ! D40 D(12,4,5,10) -59.6534 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -70.6835 estimate D2E/DX2 ! ! D42 D(4,5,6,7) 51.2484 estimate D2E/DX2 ! ! D43 D(4,5,6,8) 168.282 estimate D2E/DX2 ! ! D44 D(9,5,6,1) 51.6099 estimate D2E/DX2 ! ! D45 D(9,5,6,7) 173.5419 estimate D2E/DX2 ! ! D46 D(9,5,6,8) -69.4245 estimate D2E/DX2 ! ! D47 D(10,5,6,1) 168.9833 estimate D2E/DX2 ! ! D48 D(10,5,6,7) -69.0847 estimate D2E/DX2 ! ! D49 D(10,5,6,8) 47.9489 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= 102 maximum allowed number of steps= 102. 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 1.519045 3 6 0 1.540154 0.000000 2.363110 4 6 0 2.743638 0.281728 1.482832 5 6 0 2.534961 -0.166643 0.031966 6 6 0 1.313222 0.520383 -0.593931 7 1 0 1.385077 1.623429 -0.441069 8 1 0 1.307035 0.345935 -1.697129 9 1 0 2.414312 -1.274930 -0.012984 10 1 0 3.447632 0.088319 -0.559218 11 1 0 2.944496 1.378374 1.507307 12 1 0 3.630697 -0.230517 1.924020 13 1 0 1.472894 0.409484 3.397332 14 35 0 0.675371 -1.671910 2.127374 15 1 0 -0.893033 0.310879 2.108381 16 1 0 -0.165297 -1.053872 -0.323817 17 1 0 -0.860541 0.602093 -0.376314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519045 0.000000 3 C 2.820702 1.756280 0.000000 4 C 3.131407 2.758302 1.517443 0.000000 5 C 2.540633 2.943671 2.540009 1.532839 0.000000 6 C 1.532353 2.541656 3.011044 2.532980 1.535056 7 H 2.179106 2.897586 3.243916 2.710580 2.179530 8 H 2.169852 3.488809 4.081612 3.490000 2.181813 9 H 2.730297 3.130729 2.834682 2.183828 1.115741 10 H 3.493808 4.026555 3.490885 2.168636 1.116903 11 H 3.583566 3.251170 2.145808 1.115157 2.175185 12 H 4.115453 3.660479 2.148560 1.115310 2.187370 13 H 3.725448 2.421788 1.114369 2.301396 3.575696 14 Br 2.788751 1.903017 1.897025 2.917167 3.180352 15 H 2.310719 1.114213 2.466156 3.690194 4.036170 16 H 1.114821 2.129345 3.352429 3.675555 2.864463 17 H 1.115643 2.166894 3.691923 4.068066 3.505293 6 7 8 9 10 6 C 0.000000 7 H 1.115903 0.000000 8 H 1.116923 1.793257 0.000000 9 H 2.184731 3.105329 2.586428 0.000000 10 H 2.177979 2.573841 2.437901 1.795709 0.000000 11 H 2.795068 2.507590 3.743744 3.103612 2.487552 12 H 3.503515 3.751476 4.341017 2.514434 2.510307 13 H 3.995995 4.026748 5.097557 3.918390 4.433625 14 Br 3.552254 4.237906 4.370072 2.786152 4.242831 15 H 3.494845 3.662276 4.395843 4.237158 5.099705 16 H 2.176524 3.096021 2.452184 2.607655 3.796481 17 H 2.186156 2.467817 2.551187 3.792082 4.342554 11 12 13 14 15 11 H 0.000000 12 H 1.798069 0.000000 13 H 2.583903 2.690049 0.000000 14 Br 3.851967 3.294377 2.565353 0.000000 15 H 4.028332 4.559740 2.696057 2.528182 0.000000 16 H 4.351970 4.487790 4.321115 2.664026 2.882314 17 H 4.316126 5.114294 4.440993 3.714643 2.501913 16 17 16 H 0.000000 17 H 1.796758 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963975 -1.561118 0.121566 2 6 0 0.122359 -0.862605 0.921226 3 6 0 0.173808 0.892921 0.921257 4 6 0 -1.056236 1.561576 0.335999 5 6 0 -1.749962 0.701267 -0.726172 6 6 0 -2.171782 -0.659168 -0.153736 7 1 0 -2.750084 -0.505700 0.788205 8 1 0 -2.853835 -1.175017 -0.872222 9 1 0 -1.073849 0.554008 -1.601423 10 1 0 -2.652939 1.244195 -1.096758 11 1 0 -1.768763 1.770427 1.168022 12 1 0 -0.751392 2.543008 -0.097335 13 1 0 0.691837 1.315974 1.812598 14 35 0 1.318459 -0.012635 -0.290538 15 1 0 0.677454 -1.379005 1.737725 16 1 0 -0.503935 -1.875293 -0.844086 17 1 0 -1.285843 -2.487595 0.653260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0880895 1.5228147 1.2705722 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 546.2477942118 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.98D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.51546471 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.07734 -62.73146 -56.55035 -56.54930 -56.54630 Alpha occ. eigenvalues -- -10.46105 -10.45687 -10.36232 -10.35987 -10.33468 Alpha occ. eigenvalues -- -10.33235 -8.95065 -6.77927 -6.77495 -6.76542 Alpha occ. eigenvalues -- -2.89179 -2.89155 -2.88360 -2.88015 -2.87859 Alpha occ. eigenvalues -- -1.12532 -0.98119 -0.94742 -0.88488 -0.80837 Alpha occ. eigenvalues -- -0.79579 -0.72201 -0.69726 -0.64206 -0.64086 Alpha occ. eigenvalues -- -0.62813 -0.59428 -0.58367 -0.56128 -0.55495 Alpha occ. eigenvalues -- -0.52416 -0.51496 -0.49729 -0.48650 -0.47624 Alpha virt. eigenvalues -- -0.25471 -0.19434 -0.14951 -0.14411 -0.11884 Alpha virt. eigenvalues -- -0.10982 -0.10731 -0.09515 -0.08114 -0.08004 Alpha virt. eigenvalues -- -0.06873 -0.06594 -0.05477 -0.04942 -0.04745 Alpha virt. eigenvalues -- -0.03976 -0.03845 -0.03163 -0.02839 -0.01788 Alpha virt. eigenvalues -- -0.00389 0.00064 0.00744 0.01662 0.02017 Alpha virt. eigenvalues -- 0.02334 0.03115 0.03295 0.03979 0.04854 Alpha virt. eigenvalues -- 0.05025 0.05918 0.06418 0.07434 0.08203 Alpha virt. eigenvalues -- 0.08840 0.09487 0.09892 0.10451 0.11264 Alpha virt. eigenvalues -- 0.12221 0.13496 0.14603 0.14951 0.16040 Alpha virt. eigenvalues -- 0.17206 0.18362 0.19534 0.20602 0.22738 Alpha virt. eigenvalues -- 0.23631 0.25012 0.26305 0.27798 0.28813 Alpha virt. eigenvalues -- 0.29310 0.30851 0.32890 0.35212 0.35631 Alpha virt. eigenvalues -- 0.35823 0.37862 0.39174 0.39968 0.40964 Alpha virt. eigenvalues -- 0.41751 0.42294 0.42870 0.44552 0.46851 Alpha virt. eigenvalues -- 0.47360 0.48480 0.48970 0.49094 0.50336 Alpha virt. eigenvalues -- 0.51820 0.54255 0.55701 0.56691 0.57095 Alpha virt. eigenvalues -- 0.58195 0.59480 0.61326 0.62488 0.64782 Alpha virt. eigenvalues -- 0.66258 0.69605 0.72191 0.73299 0.74880 Alpha virt. eigenvalues -- 0.76481 0.78322 0.81621 0.86417 0.87482 Alpha virt. eigenvalues -- 0.90376 0.92785 0.98781 0.99280 1.00451 Alpha virt. eigenvalues -- 1.02236 1.03166 1.04725 1.06574 1.08623 Alpha virt. eigenvalues -- 1.11493 1.12022 1.12464 1.14080 1.15698 Alpha virt. eigenvalues -- 1.16787 1.20521 1.20967 1.23635 1.24285 Alpha virt. eigenvalues -- 1.25701 1.31207 1.33744 1.35919 1.52418 Alpha virt. eigenvalues -- 1.54748 1.56426 1.58779 1.61268 1.61443 Alpha virt. eigenvalues -- 1.63370 1.66327 1.69371 1.70047 1.72047 Alpha virt. eigenvalues -- 1.77343 1.78039 1.79555 1.81483 1.83678 Alpha virt. eigenvalues -- 1.87734 1.89596 1.92425 1.95291 1.98836 Alpha virt. eigenvalues -- 2.00241 2.03981 2.04329 2.06856 2.09474 Alpha virt. eigenvalues -- 2.12018 2.13714 2.15865 2.17416 2.19935 Alpha virt. eigenvalues -- 2.20388 2.23389 2.28379 2.30365 2.33796 Alpha virt. eigenvalues -- 2.35508 2.39989 2.55255 2.56534 2.58347 Alpha virt. eigenvalues -- 2.59670 2.63334 2.65555 2.66392 2.67199 Alpha virt. eigenvalues -- 2.70777 2.71877 2.72070 2.78332 2.82081 Alpha virt. eigenvalues -- 2.83411 2.92466 2.93595 3.05262 3.10124 Alpha virt. eigenvalues -- 3.13280 3.15415 3.16999 3.20207 3.22953 Alpha virt. eigenvalues -- 3.23969 3.27145 3.29020 3.30141 3.32984 Alpha virt. eigenvalues -- 3.34695 3.36580 3.38728 3.39347 3.40721 Alpha virt. eigenvalues -- 3.43204 3.46382 3.46772 3.48660 3.49815 Alpha virt. eigenvalues -- 3.51801 3.53083 3.53530 3.56636 3.60008 Alpha virt. eigenvalues -- 3.62903 3.64491 3.74793 3.76838 3.83998 Alpha virt. eigenvalues -- 3.86529 4.00824 4.02739 4.04405 4.07131 Alpha virt. eigenvalues -- 4.13613 4.22100 4.25913 4.31484 4.37366 Alpha virt. eigenvalues -- 5.99824 6.04798 6.10983 6.16156 6.27825 Alpha virt. eigenvalues -- 6.76850 7.39916 7.46084 7.69986 23.55929 Alpha virt. eigenvalues -- 23.66721 23.69420 23.77116 23.78615 23.84438 Alpha virt. eigenvalues -- 47.91318 289.59519 289.67174 289.932781020.76685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.520448 0.148258 0.126569 -0.018327 0.002306 -0.135931 2 C 0.148258 5.368060 0.287778 -0.015937 -0.055123 -0.022586 3 C 0.126569 0.287778 5.267014 0.239164 -0.003469 -0.213615 4 C -0.018327 -0.015937 0.239164 5.380604 0.089618 0.009326 5 C 0.002306 -0.055123 -0.003469 0.089618 5.258631 0.176747 6 C -0.135931 -0.022586 -0.213615 0.009326 0.176747 5.550869 7 H -0.050106 0.005104 -0.001713 -0.007463 -0.036215 0.434719 8 H -0.031135 0.008637 0.001076 0.009566 -0.036628 0.413245 9 H 0.003177 0.000672 -0.003279 -0.073217 0.456614 -0.048631 10 H 0.005255 0.000174 0.004964 -0.019028 0.409811 -0.036495 11 H 0.012918 -0.012955 -0.047319 0.426691 -0.039347 -0.009992 12 H 0.008937 0.000916 -0.019653 0.412107 -0.022472 -0.011943 13 H -0.017962 -0.019594 0.408378 -0.022138 0.008813 0.011999 14 Br -0.125015 0.109881 0.097715 -0.089036 0.012266 0.117510 15 H -0.031636 0.407096 -0.032923 0.002733 0.000483 0.017974 16 H 0.464049 -0.059754 0.012946 -0.006548 0.003481 -0.053522 17 H 0.452754 -0.056633 0.007365 0.001465 0.004908 -0.054666 7 8 9 10 11 12 1 C -0.050106 -0.031135 0.003177 0.005255 0.012918 0.008937 2 C 0.005104 0.008637 0.000672 0.000174 -0.012955 0.000916 3 C -0.001713 0.001076 -0.003279 0.004964 -0.047319 -0.019653 4 C -0.007463 0.009566 -0.073217 -0.019028 0.426691 0.412107 5 C -0.036215 -0.036628 0.456614 0.409811 -0.039347 -0.022472 6 C 0.434719 0.413245 -0.048631 -0.036495 -0.009992 -0.011943 7 H 0.542949 -0.027769 0.005798 -0.004282 0.001697 0.000365 8 H -0.027769 0.526608 -0.002952 -0.006364 -0.000017 -0.000205 9 H 0.005798 -0.002952 0.547949 -0.025338 0.005389 -0.004251 10 H -0.004282 -0.006364 -0.025338 0.518384 -0.004882 -0.005898 11 H 0.001697 -0.000017 0.005389 -0.004882 0.501647 -0.024690 12 H 0.000365 -0.000205 -0.004251 -0.005898 -0.024690 0.509651 13 H -0.000459 0.000025 -0.000303 -0.000067 -0.002307 -0.002397 14 Br -0.002426 -0.001136 -0.003843 0.002151 0.007719 -0.018158 15 H -0.000465 -0.000171 -0.000214 0.000047 0.000025 -0.000107 16 H 0.006089 -0.007197 0.000248 -0.000211 -0.000139 0.000128 17 H -0.006182 -0.002820 -0.000140 -0.000155 -0.000080 0.000048 13 14 15 16 17 1 C -0.017962 -0.125015 -0.031636 0.464049 0.452754 2 C -0.019594 0.109881 0.407096 -0.059754 -0.056633 3 C 0.408378 0.097715 -0.032923 0.012946 0.007365 4 C -0.022138 -0.089036 0.002733 -0.006548 0.001465 5 C 0.008813 0.012266 0.000483 0.003481 0.004908 6 C 0.011999 0.117510 0.017974 -0.053522 -0.054666 7 H -0.000459 -0.002426 -0.000465 0.006089 -0.006182 8 H 0.000025 -0.001136 -0.000171 -0.007197 -0.002820 9 H -0.000303 -0.003843 -0.000214 0.000248 -0.000140 10 H -0.000067 0.002151 0.000047 -0.000211 -0.000155 11 H -0.002307 0.007719 0.000025 -0.000139 -0.000080 12 H -0.002397 -0.018158 -0.000107 0.000128 0.000048 13 H 0.458530 -0.023990 0.000953 -0.000176 0.000075 14 Br -0.023990 34.418114 -0.020023 -0.027486 0.001689 15 H 0.000953 -0.020023 0.451986 0.001722 -0.004764 16 H -0.000176 -0.027486 0.001722 0.526675 -0.026006 17 H 0.000075 0.001689 -0.004764 -0.026006 0.511366 Mulliken charges: 1 1 C -0.334558 2 C -0.093993 3 C -0.130997 4 C -0.319579 5 C -0.230425 6 C -0.145009 7 H 0.140358 8 H 0.157237 9 H 0.142321 10 H 0.161936 11 H 0.185640 12 H 0.177621 13 H 0.200620 14 Br 0.544068 15 H 0.207283 16 H 0.165701 17 H 0.171775 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002919 2 C 0.113290 3 C 0.069623 4 C 0.043682 5 C 0.073832 6 C 0.152586 14 Br 0.544068 Electronic spatial extent (au): = 1000.7209 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1553 Y= -0.0052 Z= 1.5868 Tot= 1.5944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3678 YY= -44.0937 ZZ= -47.3325 XY= -0.3764 XZ= 0.3401 YZ= 0.2724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5636 YY= 0.8377 ZZ= -2.4012 XY= -0.3764 XZ= 0.3401 YZ= 0.2724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.3160 YYY= -0.5379 ZZZ= -2.2614 XYY= 9.1002 XXY= 0.4237 XXZ= -6.7052 XZZ= 16.7448 YZZ= -0.2614 YYZ= 2.3220 XYZ= -0.3346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -607.4554 YYYY= -350.4324 ZZZZ= -176.2428 XXXY= -4.1691 XXXZ= -12.6460 YYYX= 1.0128 YYYZ= -4.0323 ZZZX= -7.5942 ZZZY= 2.8627 XXYY= -155.6903 XXZZ= -127.5919 YYZZ= -81.5941 XXYZ= 1.5633 YYXZ= -3.2579 ZZXY= -1.1523 N-N= 5.462477942118D+02 E-N=-7.771126732178D+03 KE= 2.804309038675D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011839520 0.002069330 -0.009842072 2 6 0.032744981 0.030533189 0.021880858 3 6 -0.044369042 0.056879840 -0.030575865 4 6 0.009077989 -0.008640209 0.008075105 5 6 0.009890799 -0.001403434 -0.011015770 6 6 0.003791611 0.006430558 -0.012356398 7 1 -0.000690069 -0.012760817 -0.002749360 8 1 -0.001526535 0.002925355 0.015526788 9 1 0.004810294 0.013275396 -0.001905897 10 1 -0.012031381 -0.004609651 0.009787631 11 1 -0.004500794 -0.011791867 0.004412892 12 1 -0.008976380 0.008198622 -0.004094042 13 1 0.000709469 -0.013726480 -0.016005103 14 35 -0.002532314 -0.070311489 0.030838524 15 1 0.017486560 -0.005728125 -0.008116765 16 1 -0.001669462 0.016336337 -0.001567473 17 1 0.009623793 -0.007676554 0.007706946 ------------------------------------------------------------------- Cartesian Forces: Max 0.070311489 RMS 0.018776276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054200703 RMS 0.010330780 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00516 0.00637 0.01154 0.01758 0.01901 Eigenvalues --- 0.02975 0.03198 0.03701 0.04295 0.04758 Eigenvalues --- 0.04915 0.05327 0.05799 0.06632 0.08065 Eigenvalues --- 0.08120 0.08175 0.08364 0.08393 0.10607 Eigenvalues --- 0.11352 0.12094 0.12820 0.13700 0.15212 Eigenvalues --- 0.16822 0.17770 0.18076 0.20058 0.21772 Eigenvalues --- 0.27869 0.28306 0.28369 0.30010 0.30370 Eigenvalues --- 0.31878 0.31880 0.31983 0.32000 0.32010 Eigenvalues --- 0.32044 0.32060 0.32095 0.32142 0.32158 RFO step: Lambda=-5.26453905D-02 EMin= 5.15909009D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.04366151 RMS(Int)= 0.00176723 Iteration 2 RMS(Cart)= 0.00174567 RMS(Int)= 0.00035393 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00035391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87058 0.00637 0.00000 0.01338 0.01322 2.88380 R2 2.89573 -0.00185 0.00000 -0.00135 -0.00159 2.89414 R3 2.10671 -0.01474 0.00000 -0.02648 -0.02648 2.08023 R4 2.10826 -0.01417 0.00000 -0.02551 -0.02551 2.08275 R5 3.31889 -0.05420 0.00000 -0.20448 -0.20475 3.11414 R6 3.59618 0.04114 0.00000 0.13427 0.13328 3.72946 R7 2.10556 -0.01991 0.00000 -0.03570 -0.03570 2.06986 R8 2.86755 -0.00413 0.00000 -0.00982 -0.00965 2.85790 R9 2.10585 -0.01994 0.00000 -0.03578 -0.03578 2.07008 R10 3.58486 0.02932 0.00000 0.09090 0.09205 3.67691 R11 2.89665 -0.00264 0.00000 -0.00582 -0.00585 2.89079 R12 2.10734 -0.01231 0.00000 -0.02213 -0.02213 2.08521 R13 2.10763 -0.01252 0.00000 -0.02253 -0.02253 2.08510 R14 2.90084 -0.00508 0.00000 -0.01036 -0.00999 2.89084 R15 2.10844 -0.01363 0.00000 -0.02454 -0.02454 2.08390 R16 2.11064 -0.01607 0.00000 -0.02903 -0.02903 2.08161 R17 2.10875 -0.01304 0.00000 -0.02349 -0.02349 2.08526 R18 2.11068 -0.01578 0.00000 -0.02852 -0.02852 2.08216 A1 1.96882 -0.00258 0.00000 0.00122 0.00072 1.96954 A2 1.86551 0.00440 0.00000 0.01965 0.01989 1.88540 A3 1.91485 -0.00190 0.00000 -0.01440 -0.01438 1.90047 A4 1.91295 0.00106 0.00000 0.00293 0.00277 1.91572 A5 1.92519 0.00119 0.00000 0.00076 0.00100 1.92619 A6 1.87322 -0.00205 0.00000 -0.01021 -0.01019 1.86303 A7 2.07213 0.00436 0.00000 0.01365 0.01345 2.08558 A8 1.89617 0.01184 0.00000 0.05307 0.05390 1.95008 A9 2.12813 -0.00337 0.00000 -0.01501 -0.01530 2.11283 A10 2.03606 -0.00347 0.00000 -0.01397 -0.01448 2.02158 A11 1.93959 -0.01216 0.00000 -0.03721 -0.03693 1.90267 A12 2.00061 0.00227 0.00000 0.02153 0.02155 2.02216 A13 1.97480 -0.00191 0.00000 0.00207 0.00254 1.97734 A14 2.11534 -0.00157 0.00000 -0.01643 -0.01711 2.09823 A15 2.04102 0.00697 0.00000 0.02510 0.02418 2.06520 A16 1.99508 -0.01364 0.00000 -0.05152 -0.05266 1.94242 A17 1.96796 0.00762 0.00000 0.01948 0.01942 1.98738 A18 1.88883 -0.00507 0.00000 -0.03017 -0.02986 1.85896 A19 1.89235 -0.00280 0.00000 0.00456 0.00379 1.89614 A20 1.91023 -0.00202 0.00000 -0.00592 -0.00605 1.90418 A21 1.92661 0.00143 0.00000 0.01488 0.01484 1.94144 A22 1.87520 0.00041 0.00000 -0.00472 -0.00471 1.87049 A23 1.94267 -0.01423 0.00000 -0.03456 -0.03431 1.90836 A24 1.92134 0.00323 0.00000 0.00870 0.00852 1.92986 A25 1.89968 0.00497 0.00000 0.00833 0.00854 1.90822 A26 1.91993 0.00664 0.00000 0.01325 0.01346 1.93338 A27 1.90962 0.00341 0.00000 0.01349 0.01313 1.92275 A28 1.86898 -0.00358 0.00000 -0.00808 -0.00819 1.86079 A29 1.95201 0.00146 0.00000 -0.00419 -0.00394 1.94807 A30 1.91535 -0.00231 0.00000 -0.00761 -0.00797 1.90738 A31 1.90185 0.00071 0.00000 0.00639 0.00643 1.90829 A32 1.91272 -0.00184 0.00000 -0.00820 -0.00822 1.90450 A33 1.91477 0.00208 0.00000 0.01607 0.01581 1.93058 A34 1.86507 -0.00015 0.00000 -0.00224 -0.00213 1.86294 D1 -0.37728 0.00665 0.00000 0.02953 0.02910 -0.34818 D2 -1.56417 -0.01131 0.00000 -0.03864 -0.03790 -1.60207 D3 2.42931 -0.00252 0.00000 -0.02600 -0.02585 2.40347 D4 1.72638 0.00934 0.00000 0.04701 0.04654 1.77292 D5 0.53949 -0.00862 0.00000 -0.02116 -0.02045 0.51904 D6 -1.75021 0.00017 0.00000 -0.00851 -0.00840 -1.75862 D7 -2.53109 0.00835 0.00000 0.03833 0.03783 -2.49326 D8 2.56521 -0.00961 0.00000 -0.02983 -0.02916 2.53604 D9 0.27551 -0.00082 0.00000 -0.01719 -0.01712 0.25839 D10 0.86971 -0.00075 0.00000 -0.01110 -0.01088 0.85882 D11 -1.25690 0.00221 0.00000 0.00741 0.00751 -1.24939 D12 2.98963 0.00329 0.00000 0.01073 0.01091 3.00053 D13 -1.20658 -0.00535 0.00000 -0.03862 -0.03845 -1.24503 D14 2.95000 -0.00238 0.00000 -0.02011 -0.02006 2.92994 D15 0.91334 -0.00131 0.00000 -0.01679 -0.01666 0.89668 D16 3.01777 -0.00419 0.00000 -0.02837 -0.02827 2.98950 D17 0.89116 -0.00123 0.00000 -0.00986 -0.00988 0.88128 D18 -1.14550 -0.00015 0.00000 -0.00654 -0.00648 -1.15198 D19 0.20568 -0.00518 0.00000 -0.03736 -0.03670 0.16898 D20 2.73048 -0.00749 0.00000 -0.03369 -0.03335 2.69713 D21 -2.61840 0.00360 0.00000 0.01583 0.01598 -2.60242 D22 -0.09361 0.00129 0.00000 0.01949 0.01933 -0.07427 D23 -0.50049 -0.00384 0.00000 0.01463 0.01493 -0.48556 D24 1.61505 -0.00501 0.00000 -0.00119 -0.00114 1.61391 D25 -2.63922 -0.00872 0.00000 -0.02043 -0.02034 -2.65956 D26 -2.97105 -0.00136 0.00000 0.00192 0.00239 -2.96866 D27 -0.85551 -0.00253 0.00000 -0.01389 -0.01367 -0.86919 D28 1.17340 -0.00624 0.00000 -0.03314 -0.03288 1.14053 D29 0.72974 0.01875 0.00000 0.10057 0.10090 0.83063 D30 2.84528 0.01759 0.00000 0.08475 0.08483 2.93011 D31 -1.40899 0.01388 0.00000 0.06551 0.06563 -1.34337 D32 1.01657 0.00016 0.00000 -0.02068 -0.02028 0.99628 D33 -1.11704 -0.00085 0.00000 -0.02007 -0.01993 -1.13697 D34 3.12263 -0.00127 0.00000 -0.02015 -0.01999 3.10264 D35 -1.08676 0.00298 0.00000 0.00888 0.00918 -1.07758 D36 3.06282 0.00197 0.00000 0.00949 0.00954 3.07236 D37 1.01930 0.00155 0.00000 0.00941 0.00948 1.02878 D38 3.13597 0.00286 0.00000 0.00936 0.00981 -3.13740 D39 1.00237 0.00184 0.00000 0.00997 0.01017 1.01254 D40 -1.04115 0.00142 0.00000 0.00989 0.01011 -1.03104 D41 -1.23366 0.00427 0.00000 0.02680 0.02705 -1.20661 D42 0.89445 0.00103 0.00000 0.00865 0.00883 0.90328 D43 2.93707 0.00099 0.00000 0.01051 0.01059 2.94766 D44 0.90076 0.00332 0.00000 0.02360 0.02376 0.92452 D45 3.02888 0.00008 0.00000 0.00545 0.00554 3.03442 D46 -1.21169 0.00004 0.00000 0.00731 0.00730 -1.20439 D47 2.94932 0.00488 0.00000 0.02953 0.02977 2.97909 D48 -1.20576 0.00165 0.00000 0.01138 0.01155 -1.19420 D49 0.83687 0.00160 0.00000 0.01324 0.01331 0.85018 Item Value Threshold Converged? Maximum Force 0.054201 0.000450 NO RMS Force 0.010331 0.000300 NO Maximum Displacement 0.207769 0.001800 NO RMS Displacement 0.044580 0.001200 NO Predicted change in Energy=-2.694662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021126 0.003775 0.009275 2 6 0 0.045802 -0.012513 1.535031 3 6 0 1.492785 0.008682 2.323363 4 6 0 2.708671 0.272187 1.463509 5 6 0 2.547021 -0.174408 0.009366 6 6 0 1.327792 0.519147 -0.601089 7 1 0 1.406542 1.606271 -0.429008 8 1 0 1.303692 0.371582 -1.692729 9 1 0 2.443943 -1.270719 -0.050132 10 1 0 3.455509 0.087677 -0.555751 11 1 0 2.881024 1.361776 1.489579 12 1 0 3.583964 -0.207413 1.933947 13 1 0 1.429904 0.429003 3.332996 14 35 0 0.664690 -1.749939 2.237321 15 1 0 -0.820007 0.319984 2.117739 16 1 0 -0.173285 -1.022152 -0.339234 17 1 0 -0.828554 0.619810 -0.327279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526042 0.000000 3 C 2.742410 1.647931 0.000000 4 C 3.067530 2.679000 1.512337 0.000000 5 C 2.532171 2.934273 2.549415 1.529741 0.000000 6 C 1.531512 2.547385 2.973251 2.496073 1.529769 7 H 2.163207 2.886091 3.183595 2.656490 2.159556 8 H 2.162654 3.485433 4.036886 3.456252 2.177406 9 H 2.738230 3.137977 2.859204 2.177556 1.102753 10 H 3.481563 4.000938 3.485373 2.160838 1.101543 11 H 3.494923 3.151067 2.110277 1.103444 2.159270 12 H 4.054969 3.565909 2.138076 1.103388 2.186401 13 H 3.634913 2.311569 1.095437 2.270423 3.557888 14 Br 2.907555 1.973546 1.945737 2.977522 3.315004 15 H 2.291968 1.095322 2.342691 3.589133 4.003316 16 H 1.100808 2.140149 3.305727 3.637426 2.870585 17 H 1.102146 2.152331 3.576032 3.979916 3.484052 6 7 8 9 10 6 C 0.000000 7 H 1.103472 0.000000 8 H 1.101831 1.769753 0.000000 9 H 2.180130 3.081691 2.587556 0.000000 10 H 2.171497 2.553519 2.450232 1.767529 0.000000 11 H 2.737416 2.432047 3.687213 3.080873 2.477243 12 H 3.470534 3.689739 4.322921 2.523259 2.510413 13 H 3.936443 3.941977 5.027637 3.919551 4.397946 14 Br 3.693918 4.350150 4.511592 2.937317 4.355084 15 H 3.470553 3.619113 4.362617 4.228874 5.047926 16 H 2.167350 3.067983 2.440472 2.644853 3.800888 17 H 2.175991 2.445221 2.544120 3.789479 4.323027 11 12 13 14 15 11 H 0.000000 12 H 1.775934 0.000000 13 H 2.524679 2.646193 0.000000 14 Br 3.892817 3.315657 2.556138 0.000000 15 H 3.895838 4.439245 2.559460 2.550139 0.000000 16 H 4.284446 4.466326 4.261612 2.805443 2.873377 17 H 4.196720 5.026705 4.305189 3.797718 2.463348 16 17 16 H 0.000000 17 H 1.767925 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049562 -1.535722 0.089401 2 6 0 0.049731 -0.848719 0.894626 3 6 0 0.113353 0.797330 0.941053 4 6 0 -1.077380 1.520386 0.352405 5 6 0 -1.798165 0.734914 -0.744687 6 6 0 -2.244216 -0.618734 -0.188926 7 1 0 -2.805954 -0.457786 0.747128 8 1 0 -2.932052 -1.118275 -0.889906 9 1 0 -1.141603 0.601016 -1.620507 10 1 0 -2.671718 1.309787 -1.090839 11 1 0 -1.777414 1.701962 1.185815 12 1 0 -0.745094 2.506463 -0.014615 13 1 0 0.606383 1.186634 1.838464 14 35 0 1.398094 -0.009770 -0.277111 15 1 0 0.561124 -1.369272 1.711468 16 1 0 -0.612625 -1.876804 -0.861666 17 1 0 -1.376890 -2.438502 0.630297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2022023 1.4129391 1.2090924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 538.9366931588 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 2.00D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999884 -0.011723 0.008050 0.005503 Ang= -1.75 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.54516363 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006274827 0.000373898 -0.000025888 2 6 0.041739414 0.020152336 0.014799054 3 6 -0.045751248 0.042284276 -0.037904072 4 6 0.008374815 -0.013099693 0.008837959 5 6 0.002887531 0.001535700 -0.004169816 6 6 0.002343208 0.002876668 -0.006560519 7 1 -0.000097091 -0.005307925 -0.002484895 8 1 -0.001739922 0.000618154 0.007133994 9 1 0.001992604 0.005536656 -0.000924026 10 1 -0.005049025 -0.001440013 0.005185946 11 1 -0.002094831 -0.004174678 0.004071518 12 1 -0.003668717 0.004931321 -0.002189111 13 1 0.002052758 -0.008898241 -0.004908524 14 35 -0.002560847 -0.044250616 0.018449866 15 1 0.006342094 -0.004516263 -0.003345455 16 1 -0.001699560 0.007189892 -0.000875888 17 1 0.003203644 -0.003811472 0.004909856 ------------------------------------------------------------------- Cartesian Forces: Max 0.045751248 RMS 0.014671298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047851054 RMS 0.006933010 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.97D-02 DEPred=-2.69D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0922D+00 Trust test= 1.10D+00 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00641 0.01188 0.01843 0.01995 Eigenvalues --- 0.02932 0.03218 0.03666 0.04273 0.04784 Eigenvalues --- 0.04908 0.05293 0.05578 0.06530 0.06663 Eigenvalues --- 0.07791 0.08146 0.08399 0.08587 0.09157 Eigenvalues --- 0.09959 0.11391 0.12036 0.13433 0.14944 Eigenvalues --- 0.16724 0.17753 0.18458 0.20750 0.22864 Eigenvalues --- 0.27879 0.28292 0.28424 0.30087 0.30299 Eigenvalues --- 0.31879 0.31907 0.31987 0.32004 0.32027 Eigenvalues --- 0.32038 0.32077 0.32113 0.32151 0.36475 RFO step: Lambda=-1.94530582D-02 EMin= 5.12463706D-03 Quartic linear search produced a step of 1.68000. Iteration 1 RMS(Cart)= 0.05137582 RMS(Int)= 0.03907740 Iteration 2 RMS(Cart)= 0.03226128 RMS(Int)= 0.01467068 Iteration 3 RMS(Cart)= 0.01915358 RMS(Int)= 0.00310184 Iteration 4 RMS(Cart)= 0.00016429 RMS(Int)= 0.00309780 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00309780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88380 -0.00223 0.02222 -0.04483 -0.02339 2.86041 R2 2.89414 -0.00068 -0.00267 0.00425 0.00006 2.89420 R3 2.08023 -0.00612 -0.04449 0.01173 -0.03275 2.04747 R4 2.08275 -0.00610 -0.04285 0.00970 -0.03315 2.04961 R5 3.11414 -0.04785 -0.34398 -0.27138 -0.61760 2.49654 R6 3.72946 0.02265 0.22391 0.00846 0.23121 3.96068 R7 2.06986 -0.00816 -0.05997 0.01660 -0.04338 2.02648 R8 2.85790 -0.00398 -0.01621 -0.01586 -0.03104 2.82686 R9 2.07008 -0.00806 -0.06010 0.01755 -0.04256 2.02752 R10 3.67691 0.02072 0.15465 0.05928 0.21653 3.89344 R11 2.89079 -0.00138 -0.00983 0.00115 -0.00880 2.88200 R12 2.08521 -0.00435 -0.03719 0.01552 -0.02167 2.06354 R13 2.08510 -0.00599 -0.03785 0.00410 -0.03375 2.05136 R14 2.89084 -0.00167 -0.01679 0.01108 -0.00432 2.88653 R15 2.08390 -0.00564 -0.04123 0.01105 -0.03018 2.05372 R16 2.08161 -0.00717 -0.04877 0.00917 -0.03959 2.04202 R17 2.08526 -0.00562 -0.03946 0.00885 -0.03061 2.05465 R18 2.08216 -0.00711 -0.04791 0.00848 -0.03943 2.04273 A1 1.96954 -0.00216 0.00121 -0.01372 -0.01648 1.95306 A2 1.88540 0.00184 0.03342 -0.02012 0.01538 1.90078 A3 1.90047 -0.00133 -0.02416 -0.00785 -0.03127 1.86920 A4 1.91572 0.00135 0.00466 0.00559 0.01057 1.92629 A5 1.92619 0.00167 0.00168 0.03394 0.03691 1.96310 A6 1.86303 -0.00135 -0.01712 0.00179 -0.01602 1.84701 A7 2.08558 0.00479 0.02259 0.03848 0.06118 2.14677 A8 1.95008 0.00181 0.09056 -0.06741 0.02752 1.97760 A9 2.11283 -0.00290 -0.02571 -0.02059 -0.04838 2.06444 A10 2.02158 -0.00297 -0.02433 0.01669 -0.00724 2.01434 A11 1.90267 -0.00492 -0.06204 -0.03437 -0.10167 1.80100 A12 2.02216 0.00585 0.03621 0.06247 0.10120 2.12336 A13 1.97734 -0.00229 0.00427 0.02187 0.02660 2.00394 A14 2.09823 -0.00254 -0.02874 -0.01744 -0.05890 2.03933 A15 2.06520 -0.00042 0.04063 -0.05629 -0.02601 2.03920 A16 1.94242 -0.00557 -0.08847 -0.01817 -0.12305 1.81937 A17 1.98738 0.00011 0.03262 -0.04632 -0.01562 1.97176 A18 1.85896 -0.00270 -0.05017 -0.01383 -0.06235 1.79661 A19 1.89614 0.00027 0.00636 0.02686 0.03110 1.92724 A20 1.90418 0.00050 -0.01016 0.02304 0.01110 1.91528 A21 1.94144 0.00241 0.02492 0.01848 0.04350 1.98494 A22 1.87049 -0.00088 -0.00792 -0.00783 -0.01573 1.85475 A23 1.90836 -0.00778 -0.05764 0.01206 -0.04451 1.86385 A24 1.92986 0.00150 0.01432 -0.01790 -0.00539 1.92448 A25 1.90822 0.00256 0.01436 -0.00072 0.01536 1.92358 A26 1.93338 0.00351 0.02261 -0.01471 0.00840 1.94178 A27 1.92275 0.00214 0.02206 0.01048 0.03087 1.95362 A28 1.86079 -0.00166 -0.01376 0.01077 -0.00331 1.85748 A29 1.94807 -0.00130 -0.00662 -0.02513 -0.03126 1.91681 A30 1.90738 -0.00042 -0.01339 0.01241 -0.00306 1.90432 A31 1.90829 0.00039 0.01081 -0.00848 0.00372 1.91201 A32 1.90450 -0.00096 -0.01380 0.00753 -0.00612 1.89838 A33 1.93058 0.00281 0.02656 0.01632 0.04187 1.97245 A34 1.86294 -0.00051 -0.00358 -0.00144 -0.00487 1.85807 D1 -0.34818 0.00409 0.04889 -0.00271 0.04437 -0.30381 D2 -1.60207 -0.00839 -0.06367 -0.04802 -0.10773 -1.70980 D3 2.40347 0.00026 -0.04342 0.10339 0.05932 2.46279 D4 1.77292 0.00569 0.07819 -0.01840 0.05765 1.83057 D5 0.51904 -0.00679 -0.03436 -0.06372 -0.09445 0.42458 D6 -1.75862 0.00186 -0.01412 0.08770 0.07260 -1.68601 D7 -2.49326 0.00438 0.06356 -0.03117 0.03056 -2.46270 D8 2.53604 -0.00810 -0.04900 -0.07648 -0.12155 2.41449 D9 0.25839 0.00055 -0.02875 0.07493 0.04551 0.30390 D10 0.85882 -0.00163 -0.01828 -0.02139 -0.03828 0.82055 D11 -1.24939 0.00069 0.01261 -0.02297 -0.00938 -1.25877 D12 3.00053 0.00133 0.01832 -0.02348 -0.00389 2.99664 D13 -1.24503 -0.00348 -0.06460 0.00943 -0.05417 -1.29920 D14 2.92994 -0.00116 -0.03370 0.00785 -0.02527 2.90467 D15 0.89668 -0.00052 -0.02799 0.00734 -0.01978 0.87690 D16 2.98950 -0.00365 -0.04749 -0.01640 -0.06383 2.92567 D17 0.88128 -0.00132 -0.01660 -0.01797 -0.03493 0.84636 D18 -1.15198 -0.00069 -0.01089 -0.01848 -0.02944 -1.18142 D19 0.16898 -0.00314 -0.06165 -0.00345 -0.06380 0.10518 D20 2.69713 -0.00268 -0.05602 0.08639 0.03338 2.73051 D21 -2.60242 0.00059 0.02685 -0.09568 -0.06884 -2.67126 D22 -0.07427 0.00106 0.03248 -0.00585 0.02834 -0.04593 D23 -0.48556 -0.00127 0.02509 0.02812 0.05565 -0.42992 D24 1.61391 -0.00243 -0.00191 0.01952 0.02051 1.63442 D25 -2.65956 -0.00470 -0.03417 0.01640 -0.01531 -2.67487 D26 -2.96866 -0.00215 0.00402 -0.08575 -0.07675 -3.04541 D27 -0.86919 -0.00331 -0.02297 -0.09434 -0.11188 -0.98107 D28 1.14053 -0.00558 -0.05523 -0.09747 -0.14770 0.99283 D29 0.83063 0.01386 0.16950 0.07212 0.23580 1.06644 D30 2.93011 0.01270 0.14251 0.06352 0.20067 3.13077 D31 -1.34337 0.01043 0.11025 0.06040 0.16485 -1.17851 D32 0.99628 -0.00085 -0.03408 -0.04161 -0.07353 0.92276 D33 -1.13697 -0.00105 -0.03348 -0.01957 -0.05216 -1.18913 D34 3.10264 -0.00145 -0.03357 -0.02177 -0.05417 3.04847 D35 -1.07758 0.00215 0.01542 -0.01053 0.00658 -1.07101 D36 3.07236 0.00195 0.01602 0.01151 0.02794 3.10030 D37 1.02878 0.00155 0.01593 0.00931 0.02593 1.05471 D38 -3.13740 0.00147 0.01648 -0.02637 -0.00829 3.13749 D39 1.01254 0.00127 0.01708 -0.00433 0.01307 1.02561 D40 -1.03104 0.00088 0.01698 -0.00653 0.01106 -1.01998 D41 -1.20661 0.00289 0.04544 0.02734 0.07484 -1.13177 D42 0.90328 0.00089 0.01483 0.03181 0.04790 0.95119 D43 2.94766 0.00132 0.01779 0.04408 0.06300 3.01067 D44 0.92452 0.00186 0.03992 0.00338 0.04453 0.96906 D45 3.03442 -0.00014 0.00931 0.00785 0.01760 3.05202 D46 -1.20439 0.00029 0.01226 0.02012 0.03270 -1.17169 D47 2.97909 0.00330 0.05002 0.01415 0.06568 3.04478 D48 -1.19420 0.00130 0.01941 0.01861 0.03875 -1.15545 D49 0.85018 0.00173 0.02236 0.03089 0.05385 0.90403 Item Value Threshold Converged? Maximum Force 0.047851 0.000450 NO RMS Force 0.006933 0.000300 NO Maximum Displacement 0.320339 0.001800 NO RMS Displacement 0.088513 0.001200 NO Predicted change in Energy=-3.753717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070723 0.026076 0.049025 2 6 0 0.197802 0.009285 1.557254 3 6 0 1.361030 0.054800 2.181885 4 6 0 2.643351 0.260442 1.439514 5 6 0 2.564421 -0.180288 -0.018367 6 6 0 1.352327 0.522463 -0.626788 7 1 0 1.449665 1.592860 -0.462648 8 1 0 1.275141 0.382310 -1.695846 9 1 0 2.465478 -1.260792 -0.080126 10 1 0 3.479154 0.072814 -0.534971 11 1 0 2.784726 1.342020 1.490661 12 1 0 3.471760 -0.180675 1.984978 13 1 0 1.318090 0.427204 3.187182 14 35 0 0.671342 -1.881107 2.328597 15 1 0 -0.650491 0.306676 2.142001 16 1 0 -0.174076 -0.972152 -0.293806 17 1 0 -0.789823 0.640816 -0.191643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513666 0.000000 3 C 2.492951 1.321111 0.000000 4 C 2.933735 2.461231 1.495912 0.000000 5 C 2.503130 2.849457 2.518834 1.525087 0.000000 6 C 1.531546 2.523156 2.847354 2.450510 1.527484 7 H 2.148977 2.855674 3.060562 2.611215 2.141056 8 H 2.149907 3.447095 3.892484 3.423059 2.189223 9 H 2.721683 3.071883 2.840296 2.157568 1.086781 10 H 3.458416 3.892135 3.445008 2.152292 1.080591 11 H 3.343028 2.910806 2.040009 1.091977 2.154791 12 H 3.918891 3.307240 2.132933 1.085530 2.199240 13 H 3.400714 2.021477 1.072917 2.199652 3.492554 14 Br 3.032249 2.095899 2.060322 3.043932 3.461903 15 H 2.231465 1.072367 2.027622 3.368238 3.903843 16 H 1.083475 2.127895 3.088726 3.530097 2.863963 17 H 1.084605 2.105439 3.256258 3.819954 3.457628 6 7 8 9 10 6 C 0.000000 7 H 1.087274 0.000000 8 H 1.080965 1.736855 0.000000 9 H 2.172083 3.053118 2.593692 0.000000 10 H 2.175778 2.536651 2.510198 1.735780 0.000000 11 H 2.684591 2.379228 3.654274 3.056784 2.489237 12 H 3.436236 3.636642 4.323257 2.538487 2.532677 13 H 3.815313 3.833709 4.883423 3.852419 4.318589 14 Br 3.869779 4.523857 4.656584 3.066865 4.461125 15 H 3.424038 3.584567 4.294514 4.135707 4.926951 16 H 2.162096 3.040449 2.429097 2.663872 3.807389 17 H 2.189102 2.448497 2.567786 3.771675 4.320263 11 12 13 14 15 11 H 0.000000 12 H 1.742115 0.000000 13 H 2.422002 2.540296 0.000000 14 Br 3.944246 3.294220 2.546321 0.000000 15 H 3.646491 4.153929 2.232094 2.562900 0.000000 16 H 4.158633 4.371660 4.037578 2.901367 2.792048 17 H 4.012385 4.855267 3.988156 3.853142 2.361558 16 17 16 H 0.000000 17 H 1.729523 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130954 -1.473550 0.041173 2 6 0 -0.090773 -0.755962 0.874403 3 6 0 -0.041708 0.559386 0.987491 4 6 0 -1.100455 1.437972 0.400216 5 6 0 -1.831168 0.788496 -0.770310 6 6 0 -2.325859 -0.571580 -0.281759 7 1 0 -2.915875 -0.426021 0.619828 8 1 0 -2.971196 -1.067104 -0.993435 9 1 0 -1.161670 0.682339 -1.619778 10 1 0 -2.644414 1.419485 -1.099187 11 1 0 -1.791475 1.578808 1.233924 12 1 0 -0.695172 2.418834 0.172115 13 1 0 0.449478 0.917354 1.871656 14 35 0 1.501144 0.001754 -0.258937 15 1 0 0.402355 -1.303551 1.653469 16 1 0 -0.666929 -1.826164 -0.872207 17 1 0 -1.419650 -2.363933 0.589116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4436490 1.2915181 1.1541917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 534.0847838489 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.13D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999585 -0.024111 0.014919 0.005001 Ang= -3.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.55434230 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123537 0.003192150 0.003415072 2 6 -0.101490948 -0.004326848 -0.065109350 3 6 0.106504845 0.018924422 0.047798239 4 6 0.003627550 -0.009844941 0.002066087 5 6 -0.004127513 0.005434076 0.002812724 6 6 -0.000448599 -0.002910184 0.001467950 7 1 0.000632373 0.004874341 -0.001181114 8 1 -0.000376045 -0.002715363 -0.005597188 9 1 -0.000249399 -0.004492792 -0.001279682 10 1 0.005014449 0.003319577 -0.002267715 11 1 0.002744570 0.005284326 0.000940076 12 1 0.003117111 -0.001036444 0.002320272 13 1 0.006229550 -0.000374853 0.011575648 14 35 -0.001453978 -0.014165979 0.006966951 15 1 -0.012426051 -0.000140297 0.000908757 16 1 -0.002432599 -0.004313379 -0.003102642 17 1 -0.003741779 0.003292189 -0.001734084 ------------------------------------------------------------------- Cartesian Forces: Max 0.106504845 RMS 0.024078645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116597519 RMS 0.012865677 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.18D-03 DEPred=-3.75D-02 R= 2.45D-01 Trust test= 2.45D-01 RLast= 9.16D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.00638 0.01274 0.01983 0.02107 Eigenvalues --- 0.03038 0.03190 0.03620 0.04253 0.04855 Eigenvalues --- 0.04945 0.05324 0.06043 0.06223 0.07397 Eigenvalues --- 0.07853 0.07986 0.08307 0.08483 0.08751 Eigenvalues --- 0.11450 0.11713 0.12382 0.14255 0.15524 Eigenvalues --- 0.16553 0.18130 0.19739 0.22321 0.27771 Eigenvalues --- 0.28040 0.28309 0.29900 0.30139 0.31873 Eigenvalues --- 0.31880 0.31929 0.31988 0.32007 0.32032 Eigenvalues --- 0.32059 0.32085 0.32150 0.32963 0.36468 RFO step: Lambda=-2.24027754D-02 EMin= 5.07737665D-03 Quartic linear search produced a step of -0.37255. Iteration 1 RMS(Cart)= 0.05311600 RMS(Int)= 0.00893877 Iteration 2 RMS(Cart)= 0.01178177 RMS(Int)= 0.00103546 Iteration 3 RMS(Cart)= 0.00006947 RMS(Int)= 0.00103319 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00103319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86041 -0.00032 0.00871 -0.01643 -0.00710 2.85331 R2 2.89420 0.00933 -0.00002 0.01981 0.02034 2.91454 R3 2.04747 0.00551 0.01220 -0.00228 0.00992 2.05740 R4 2.04961 0.00522 0.01235 -0.00304 0.00931 2.05891 R5 2.49654 0.11660 0.23009 0.06572 0.29598 2.79251 R6 3.96068 0.01146 -0.08614 0.13215 0.04586 4.00654 R7 2.02648 0.01029 0.01616 0.00211 0.01827 2.04476 R8 2.82686 -0.00061 0.01156 -0.01597 -0.00486 2.82200 R9 2.02752 0.01047 0.01585 0.00280 0.01866 2.04618 R10 3.89344 0.00939 -0.08067 0.13012 0.04961 3.94305 R11 2.88200 0.00715 0.00328 0.01381 0.01666 2.89866 R12 2.06354 0.00563 0.00807 0.00241 0.01048 2.07402 R13 2.05136 0.00397 0.01257 -0.00579 0.00678 2.05814 R14 2.88653 0.01078 0.00161 0.02350 0.02464 2.91117 R15 2.05372 0.00456 0.01124 -0.00294 0.00831 2.06202 R16 2.04202 0.00611 0.01475 -0.00399 0.01076 2.05278 R17 2.05465 0.00468 0.01140 -0.00306 0.00835 2.06300 R18 2.04273 0.00591 0.01469 -0.00431 0.01038 2.05311 A1 1.95306 0.00066 0.00614 -0.00717 -0.00026 1.95279 A2 1.90078 0.00026 -0.00573 0.01888 0.01280 1.91358 A3 1.86920 0.00041 0.01165 -0.02339 -0.01203 1.85717 A4 1.92629 -0.00182 -0.00394 0.00344 -0.00086 1.92542 A5 1.96310 0.00076 -0.01375 0.02156 0.00781 1.97091 A6 1.84701 -0.00026 0.00597 -0.01397 -0.00774 1.83927 A7 2.14677 -0.00866 -0.02279 -0.00070 -0.02337 2.12340 A8 1.97760 0.01498 -0.01025 0.05548 0.04597 2.02357 A9 2.06444 -0.00235 0.01803 -0.03059 -0.01224 2.05220 A10 2.01434 0.01168 0.00270 0.04046 0.04264 2.05698 A11 1.80100 -0.00303 0.03788 -0.06830 -0.02878 1.77222 A12 2.12336 -0.00902 -0.03770 0.03702 -0.00413 2.11923 A13 2.00394 0.01338 -0.00991 0.07856 0.06706 2.07100 A14 2.03933 -0.00297 0.02194 -0.03481 -0.01160 2.02774 A15 2.03920 0.01680 0.00969 -0.00945 0.00408 2.04328 A16 1.81937 -0.00441 0.04584 -0.11029 -0.05859 1.76077 A17 1.97176 -0.00096 0.00582 -0.00354 0.00093 1.97269 A18 1.79661 -0.00146 0.02323 -0.05763 -0.03465 1.76195 A19 1.92724 0.00232 -0.01159 0.03661 0.02584 1.95308 A20 1.91528 0.00000 -0.00414 -0.00111 -0.00430 1.91098 A21 1.98494 0.00064 -0.01620 0.03377 0.01731 2.00225 A22 1.85475 -0.00079 0.00586 -0.01908 -0.01310 1.84165 A23 1.86385 0.01653 0.01658 0.05272 0.06834 1.93219 A24 1.92448 -0.00208 0.00201 -0.01400 -0.01103 1.91344 A25 1.92358 -0.00803 -0.00572 -0.02077 -0.02716 1.89641 A26 1.94178 -0.00758 -0.00313 -0.02745 -0.03073 1.91105 A27 1.95362 -0.00253 -0.01150 0.00960 -0.00093 1.95269 A28 1.85748 0.00315 0.00123 -0.00184 -0.00114 1.85634 A29 1.91681 0.00733 0.01165 0.01914 0.02927 1.94608 A30 1.90432 0.00071 0.00114 0.00495 0.00659 1.91091 A31 1.91201 -0.00486 -0.00139 -0.02241 -0.02356 1.88844 A32 1.89838 -0.00193 0.00228 0.00043 0.00284 1.90122 A33 1.97245 -0.00253 -0.01560 0.00165 -0.01328 1.95916 A34 1.85807 0.00116 0.00182 -0.00417 -0.00255 1.85552 D1 -0.30381 -0.00292 -0.01653 0.02217 0.00599 -0.29782 D2 -1.70980 0.00875 0.04014 -0.01294 0.02702 -1.68278 D3 2.46279 0.00168 -0.02210 0.05902 0.03726 2.50005 D4 1.83057 -0.00461 -0.02148 0.03484 0.01367 1.84424 D5 0.42458 0.00706 0.03519 -0.00026 0.03470 0.45928 D6 -1.68601 -0.00001 -0.02705 0.07170 0.04494 -1.64108 D7 -2.46270 -0.00458 -0.01138 0.01583 0.00464 -2.45806 D8 2.41449 0.00709 0.04528 -0.01927 0.02567 2.44017 D9 0.30390 0.00002 -0.01695 0.05269 0.03591 0.33981 D10 0.82055 0.00017 0.01426 -0.01809 -0.00386 0.81669 D11 -1.25877 -0.00229 0.00349 -0.03306 -0.02972 -1.28849 D12 2.99664 -0.00136 0.00145 -0.01830 -0.01723 2.97941 D13 -1.29920 0.00066 0.02018 -0.03967 -0.01943 -1.31862 D14 2.90467 -0.00180 0.00941 -0.05464 -0.04529 2.85938 D15 0.87690 -0.00087 0.00737 -0.03988 -0.03280 0.84410 D16 2.92567 0.00172 0.02378 -0.03819 -0.01410 2.91157 D17 0.84636 -0.00074 0.01301 -0.05316 -0.03996 0.80639 D18 -1.18142 0.00019 0.01097 -0.03839 -0.02747 -1.20889 D19 0.10518 0.00063 0.02377 -0.08151 -0.05889 0.04629 D20 2.73051 0.00305 -0.01243 0.07407 0.06275 2.79325 D21 -2.67126 -0.00123 0.02565 -0.10367 -0.07942 -2.75068 D22 -0.04593 0.00119 -0.01056 0.05192 0.04222 -0.00372 D23 -0.42992 0.00835 -0.02073 0.14000 0.11801 -0.31191 D24 1.63442 0.00699 -0.00764 0.10209 0.09294 1.72737 D25 -2.67487 0.00630 0.00570 0.06627 0.07050 -2.60437 D26 -3.04541 0.00140 0.02859 -0.05050 -0.02269 -3.06810 D27 -0.98107 0.00004 0.04168 -0.08841 -0.04776 -1.02883 D28 0.99283 -0.00065 0.05502 -0.12424 -0.07021 0.92262 D29 1.06644 -0.00537 -0.08785 0.15474 0.06853 1.13497 D30 3.13077 -0.00672 -0.07476 0.11683 0.04346 -3.10895 D31 -1.17851 -0.00741 -0.06142 0.08100 0.02102 -1.15750 D32 0.92276 -0.00473 0.02739 -0.12293 -0.09666 0.82610 D33 -1.18913 -0.00448 0.01943 -0.11393 -0.09498 -1.28411 D34 3.04847 -0.00223 0.02018 -0.09067 -0.07144 2.97703 D35 -1.07101 -0.00236 -0.00245 -0.04909 -0.05209 -1.12309 D36 3.10030 -0.00211 -0.01041 -0.04009 -0.05041 3.04988 D37 1.05471 0.00013 -0.00966 -0.01684 -0.02688 1.02784 D38 3.13749 -0.00178 0.00309 -0.04606 -0.04361 3.09388 D39 1.02561 -0.00153 -0.00487 -0.03706 -0.04194 0.98367 D40 -1.01998 0.00072 -0.00412 -0.01381 -0.01840 -1.03838 D41 -1.13177 -0.00495 -0.02788 0.04986 0.02196 -1.10981 D42 0.95119 -0.00091 -0.01785 0.06749 0.04985 1.00104 D43 3.01067 -0.00229 -0.02347 0.06359 0.04050 3.05116 D44 0.96906 -0.00149 -0.01659 0.05003 0.03276 1.00182 D45 3.05202 0.00255 -0.00656 0.06766 0.06065 3.11267 D46 -1.17169 0.00118 -0.01218 0.06376 0.05130 -1.12039 D47 3.04478 -0.00430 -0.02447 0.03558 0.01055 3.05533 D48 -1.15545 -0.00026 -0.01444 0.05321 0.03844 -1.11701 D49 0.90403 -0.00163 -0.02006 0.04931 0.02909 0.93312 Item Value Threshold Converged? Maximum Force 0.116598 0.000450 NO RMS Force 0.012866 0.000300 NO Maximum Displacement 0.225419 0.001800 NO RMS Displacement 0.063529 0.001200 NO Predicted change in Energy=-2.609829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028747 0.017666 0.016183 2 6 0 0.119503 0.014922 1.523357 3 6 0 1.419287 0.090677 2.222302 4 6 0 2.701077 0.232402 1.469315 5 6 0 2.571685 -0.144717 -0.011867 6 6 0 1.331621 0.521808 -0.637328 7 1 0 1.408395 1.603266 -0.509478 8 1 0 1.265095 0.344952 -1.707231 9 1 0 2.490243 -1.228554 -0.108466 10 1 0 3.486192 0.140278 -0.524181 11 1 0 2.876910 1.312090 1.558294 12 1 0 3.532262 -0.242014 1.989165 13 1 0 1.434875 0.410863 3.256552 14 35 0 0.640764 -1.835324 2.417783 15 1 0 -0.769778 0.281204 2.079306 16 1 0 -0.208780 -0.984086 -0.337936 17 1 0 -0.837479 0.627320 -0.238866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509906 0.000000 3 C 2.608810 1.477735 0.000000 4 C 3.049434 2.591283 1.493339 0.000000 5 C 2.548271 2.897515 2.524865 1.533903 0.000000 6 C 1.542308 2.528780 2.893276 2.529251 1.540525 7 H 2.166535 2.883834 3.122606 2.732383 2.157847 8 H 2.146119 3.443545 3.940769 3.487858 2.195726 9 H 2.761804 3.135201 2.884405 2.160610 1.091176 10 H 3.501564 3.942426 3.437692 2.144508 1.086283 11 H 3.487932 3.047484 2.014304 1.097524 2.163528 12 H 4.029232 3.453972 2.151674 1.089121 2.221779 13 H 3.554122 2.211546 1.082790 2.197574 3.504792 14 Br 3.094481 2.120170 2.086574 3.069197 3.534091 15 H 2.227908 1.082038 2.201988 3.524388 3.964819 16 H 1.088727 2.137802 3.218779 3.635006 2.922644 17 H 1.089530 2.096730 3.382059 3.949079 3.502852 6 7 8 9 10 6 C 0.000000 7 H 1.091692 0.000000 8 H 1.086460 1.743129 0.000000 9 H 2.164686 3.057843 2.555965 0.000000 10 H 2.191014 2.541218 2.524830 1.743110 0.000000 11 H 2.798790 2.552842 3.767885 3.063082 2.465983 12 H 3.510657 3.762856 4.375834 2.541480 2.542671 13 H 3.896829 3.950381 4.967123 3.889065 4.309879 14 Br 3.920084 4.580612 4.707348 3.189149 4.544734 15 H 3.442945 3.632367 4.299144 4.206358 4.991121 16 H 2.174899 3.055989 2.411144 2.719769 3.866742 17 H 2.207917 2.463666 2.580048 3.812480 4.360360 11 12 13 14 15 11 H 0.000000 12 H 1.740798 0.000000 13 H 2.403280 2.536050 0.000000 14 Br 3.955412 3.329130 2.525767 0.000000 15 H 3.825247 4.334678 2.502641 2.565908 0.000000 16 H 4.288309 4.467826 4.191399 3.006712 2.785451 17 H 4.182748 4.981416 4.174733 3.912493 2.344846 16 17 16 H 0.000000 17 H 1.732544 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163427 -1.518517 0.043071 2 6 0 -0.090128 -0.830151 0.851773 3 6 0 -0.035514 0.641432 0.974910 4 6 0 -1.075148 1.513939 0.352050 5 6 0 -1.886935 0.797798 -0.734689 6 6 0 -2.356868 -0.584052 -0.241869 7 1 0 -2.943560 -0.454340 0.669591 8 1 0 -3.009681 -1.075961 -0.957589 9 1 0 -1.274516 0.676342 -1.629595 10 1 0 -2.721997 1.431672 -1.019095 11 1 0 -1.720365 1.718745 1.215943 12 1 0 -0.669938 2.480361 0.055374 13 1 0 0.520408 1.073443 1.797559 14 35 0 1.520546 -0.007379 -0.254524 15 1 0 0.434527 -1.419292 1.592351 16 1 0 -0.739580 -1.885719 -0.890119 17 1 0 -1.446299 -2.409679 0.602437 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3027506 1.2683398 1.1056474 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 525.3992878032 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.69D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999968 0.006490 -0.003866 0.002646 Ang= 0.92 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57134464 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006209328 0.000678986 0.006115590 2 6 0.008906551 0.000558259 0.001620489 3 6 -0.003336728 0.002435368 -0.002101002 4 6 -0.009972055 0.000791910 -0.005428043 5 6 -0.003166011 -0.001190973 0.000872417 6 6 0.001291527 -0.000081028 0.004433724 7 1 -0.000595483 0.001935832 -0.000387602 8 1 0.002170311 -0.001789190 -0.002038101 9 1 0.001311250 -0.002307594 -0.000406299 10 1 0.000647861 0.002108593 -0.002638104 11 1 0.003379849 0.003565880 -0.000399090 12 1 -0.000277553 -0.002205547 0.000337963 13 1 -0.003767723 0.003224554 0.000447885 14 35 -0.001267317 -0.009316190 -0.000508976 15 1 0.000294126 0.001303038 0.002712201 16 1 -0.001112083 -0.002243291 -0.000908299 17 1 -0.000715849 0.002531394 -0.001724750 ------------------------------------------------------------------- Cartesian Forces: Max 0.009972055 RMS 0.003276522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013262932 RMS 0.002205833 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.70D-02 DEPred=-2.61D-02 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 8.4853D-01 1.4692D+00 Trust test= 6.51D-01 RLast= 4.90D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00593 0.01246 0.01910 0.01974 Eigenvalues --- 0.02945 0.03124 0.03548 0.04094 0.04790 Eigenvalues --- 0.04937 0.05296 0.05807 0.06461 0.07845 Eigenvalues --- 0.08017 0.08145 0.08333 0.08861 0.09159 Eigenvalues --- 0.11660 0.12011 0.12590 0.14767 0.15659 Eigenvalues --- 0.16625 0.18413 0.20167 0.22320 0.27686 Eigenvalues --- 0.28166 0.28333 0.30103 0.30204 0.31879 Eigenvalues --- 0.31901 0.31987 0.32001 0.32009 0.32026 Eigenvalues --- 0.32041 0.32089 0.32151 0.36205 0.43531 RFO step: Lambda=-2.11818116D-03 EMin= 4.94880540D-03 Quartic linear search produced a step of -0.14692. Iteration 1 RMS(Cart)= 0.02499272 RMS(Int)= 0.00059413 Iteration 2 RMS(Cart)= 0.00059293 RMS(Int)= 0.00031673 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85331 -0.00152 0.00104 -0.00256 -0.00149 2.85182 R2 2.91454 -0.00138 -0.00299 -0.00132 -0.00449 2.91005 R3 2.05740 0.00260 -0.00146 0.01003 0.00857 2.06597 R4 2.05891 0.00239 -0.00137 0.00937 0.00800 2.06691 R5 2.79251 -0.01326 -0.04348 0.02095 -0.02247 2.77004 R6 4.00654 0.00335 -0.00674 0.01047 0.00398 4.01052 R7 2.04476 0.00147 -0.00268 0.00910 0.00641 2.05117 R8 2.82200 -0.00033 0.00071 0.00016 0.00100 2.82300 R9 2.04618 0.00133 -0.00274 0.00877 0.00603 2.05220 R10 3.94305 0.00615 -0.00729 0.03060 0.02310 3.96616 R11 2.89866 -0.00191 -0.00245 -0.00458 -0.00715 2.89151 R12 2.07402 0.00402 -0.00154 0.01354 0.01200 2.08602 R13 2.05814 0.00091 -0.00100 0.00493 0.00394 2.06208 R14 2.91117 -0.00595 -0.00362 -0.01499 -0.01857 2.89260 R15 2.06202 0.00223 -0.00122 0.00865 0.00743 2.06946 R16 2.05278 0.00234 -0.00158 0.00978 0.00820 2.06098 R17 2.06300 0.00183 -0.00123 0.00760 0.00638 2.06938 R18 2.05311 0.00217 -0.00153 0.00923 0.00770 2.06081 A1 1.95279 0.00202 0.00004 0.01100 0.01086 1.96365 A2 1.91358 -0.00081 -0.00188 -0.00528 -0.00708 1.90650 A3 1.85717 0.00041 0.00177 0.01095 0.01286 1.87003 A4 1.92542 -0.00018 0.00013 -0.00314 -0.00297 1.92246 A5 1.97091 -0.00199 -0.00115 -0.01437 -0.01555 1.95536 A6 1.83927 0.00047 0.00114 0.00058 0.00164 1.84091 A7 2.12340 -0.00036 0.00343 -0.00464 -0.00133 2.12207 A8 2.02357 -0.00359 -0.00675 -0.00376 -0.01053 2.01304 A9 2.05220 0.00261 0.00180 0.01137 0.01296 2.06516 A10 2.05698 -0.00264 -0.00626 -0.01616 -0.02256 2.03442 A11 1.77222 0.00070 0.00423 0.01673 0.02091 1.79313 A12 2.11923 -0.00094 0.00061 -0.01861 -0.01823 2.10099 A13 2.07100 -0.00341 -0.00985 -0.02755 -0.03777 2.03323 A14 2.02774 0.00398 0.00170 0.02305 0.02301 2.05075 A15 2.04328 -0.00357 -0.00060 0.00728 0.00635 2.04963 A16 1.76077 0.00141 0.00861 0.04187 0.04970 1.81047 A17 1.97269 0.00266 -0.00014 0.00573 0.00513 1.97782 A18 1.76195 0.00126 0.00509 0.03026 0.03546 1.79741 A19 1.95308 -0.00186 -0.00380 -0.01805 -0.02211 1.93097 A20 1.91098 -0.00082 0.00063 0.00453 0.00463 1.91561 A21 2.00225 -0.00135 -0.00254 -0.01691 -0.01941 1.98284 A22 1.84165 0.00031 0.00193 0.00125 0.00340 1.84504 A23 1.93219 -0.00313 -0.01004 -0.01526 -0.02584 1.90635 A24 1.91344 0.00030 0.00162 0.00563 0.00730 1.92074 A25 1.89641 0.00254 0.00399 0.00958 0.01354 1.90996 A26 1.91105 0.00193 0.00451 0.01122 0.01618 1.92723 A27 1.95269 -0.00099 0.00014 -0.01571 -0.01561 1.93709 A28 1.85634 -0.00052 0.00017 0.00571 0.00583 1.86216 A29 1.94608 -0.00132 -0.00430 -0.00564 -0.00990 1.93618 A30 1.91091 -0.00057 -0.00097 -0.00200 -0.00305 1.90786 A31 1.88844 0.00229 0.00346 0.01341 0.01688 1.90532 A32 1.90122 0.00157 -0.00042 0.00650 0.00612 1.90734 A33 1.95916 -0.00189 0.00195 -0.01668 -0.01469 1.94447 A34 1.85552 -0.00003 0.00037 0.00503 0.00540 1.86091 D1 -0.29782 0.00090 -0.00088 0.01933 0.01857 -0.27926 D2 -1.68278 -0.00080 -0.00397 0.01572 0.01178 -1.67100 D3 2.50005 -0.00088 -0.00547 -0.01464 -0.02009 2.47995 D4 1.84424 0.00147 -0.00201 0.01910 0.01714 1.86138 D5 0.45928 -0.00023 -0.00510 0.01549 0.01035 0.46963 D6 -1.64108 -0.00031 -0.00660 -0.01487 -0.02152 -1.66260 D7 -2.45806 0.00183 -0.00068 0.02292 0.02227 -2.43579 D8 2.44017 0.00014 -0.00377 0.01931 0.01548 2.45565 D9 0.33981 0.00005 -0.00528 -0.01105 -0.01639 0.32342 D10 0.81669 0.00061 0.00057 -0.00809 -0.00755 0.80914 D11 -1.28849 -0.00013 0.00437 -0.01126 -0.00685 -1.29534 D12 2.97941 -0.00104 0.00253 -0.02353 -0.02099 2.95842 D13 -1.31862 0.00038 0.00285 -0.00671 -0.00386 -1.32248 D14 2.85938 -0.00036 0.00665 -0.00989 -0.00316 2.85622 D15 0.84410 -0.00127 0.00482 -0.02215 -0.01730 0.82679 D16 2.91157 0.00119 0.00207 0.00385 0.00582 2.91739 D17 0.80639 0.00045 0.00587 0.00068 0.00652 0.81291 D18 -1.20889 -0.00047 0.00404 -0.01158 -0.00763 -1.21651 D19 0.04629 -0.00072 0.00865 0.00758 0.01598 0.06227 D20 2.79325 -0.00093 -0.00922 -0.05427 -0.06234 2.73091 D21 -2.75068 0.00008 0.01167 0.03646 0.04738 -2.70331 D22 -0.00372 -0.00013 -0.00620 -0.02540 -0.03095 -0.03466 D23 -0.31191 -0.00114 -0.01734 -0.04533 -0.06251 -0.37442 D24 1.72737 -0.00024 -0.01366 -0.02018 -0.03358 1.69379 D25 -2.60437 0.00007 -0.01036 -0.00997 -0.02030 -2.62467 D26 -3.06810 0.00061 0.00333 0.02563 0.02963 -3.03847 D27 -1.02883 0.00152 0.00702 0.05078 0.05856 -0.97026 D28 0.92262 0.00182 0.01031 0.06099 0.07184 0.99446 D29 1.13497 -0.00177 -0.01007 -0.05931 -0.06970 1.06526 D30 -3.10895 -0.00086 -0.00639 -0.03416 -0.04077 3.13347 D31 -1.15750 -0.00055 -0.00309 -0.02395 -0.02749 -1.18499 D32 0.82610 0.00174 0.01420 0.05451 0.06900 0.89510 D33 -1.28411 0.00114 0.01395 0.04664 0.06079 -1.22332 D34 2.97703 0.00017 0.01050 0.03136 0.04188 3.01891 D35 -1.12309 -0.00077 0.00765 0.01180 0.01967 -1.10342 D36 3.04988 -0.00136 0.00741 0.00392 0.01146 3.06134 D37 1.02784 -0.00234 0.00395 -0.01136 -0.00745 1.02039 D38 3.09388 0.00031 0.00641 0.01797 0.02464 3.11852 D39 0.98367 -0.00029 0.00616 0.01009 0.01642 1.00009 D40 -1.03838 -0.00126 0.00270 -0.00519 -0.00248 -1.04086 D41 -1.10981 0.00101 -0.00323 -0.02077 -0.02365 -1.13347 D42 1.00104 0.00051 -0.00732 -0.02254 -0.02971 0.97132 D43 3.05116 0.00034 -0.00595 -0.02215 -0.02800 3.02317 D44 1.00182 0.00065 -0.00481 -0.01619 -0.02080 0.98102 D45 3.11267 0.00014 -0.00891 -0.01795 -0.02686 3.08581 D46 -1.12039 -0.00003 -0.00754 -0.01757 -0.02514 -1.14553 D47 3.05533 0.00064 -0.00155 -0.01153 -0.01294 3.04239 D48 -1.11701 0.00013 -0.00565 -0.01330 -0.01899 -1.13600 D49 0.93312 -0.00004 -0.00427 -0.01292 -0.01728 0.91584 Item Value Threshold Converged? Maximum Force 0.013263 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 0.082178 0.001800 NO RMS Displacement 0.025116 0.001200 NO Predicted change in Energy=-8.977126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040757 0.024677 0.028200 2 6 0 0.128911 -0.003256 1.534482 3 6 0 1.417381 0.069487 2.229641 4 6 0 2.682914 0.254159 1.457651 5 6 0 2.563222 -0.161316 -0.010112 6 6 0 1.341437 0.521930 -0.629341 7 1 0 1.425038 1.605241 -0.492890 8 1 0 1.289147 0.346017 -1.704324 9 1 0 2.471576 -1.249949 -0.085886 10 1 0 3.475449 0.113977 -0.540689 11 1 0 2.857669 1.342064 1.524436 12 1 0 3.521688 -0.212313 1.976871 13 1 0 1.396177 0.433992 3.252399 14 35 0 0.651380 -1.878811 2.379101 15 1 0 -0.748278 0.281070 2.107069 16 1 0 -0.207130 -0.975644 -0.336678 17 1 0 -0.816718 0.651428 -0.233027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509118 0.000000 3 C 2.596814 1.465842 0.000000 4 C 3.012804 2.568092 1.493869 0.000000 5 C 2.529603 2.887322 2.526403 1.530122 0.000000 6 C 1.539931 2.535384 2.895557 2.495355 1.530696 7 H 2.164706 2.894382 3.125824 2.685569 2.156214 8 H 2.159485 3.458035 3.945756 3.456748 2.179681 9 H 2.747102 3.109328 2.865991 2.165528 1.095109 10 H 3.482631 3.939467 3.451427 2.154327 1.090622 11 H 3.450974 3.042385 2.047241 1.103873 2.168337 12 H 3.996293 3.427878 2.138085 1.091204 2.206661 13 H 3.521387 2.179080 1.085978 2.215661 3.515731 14 Br 3.085913 2.122277 2.098799 3.086383 3.509026 15 H 2.238306 1.085430 2.179420 3.492212 3.955275 16 H 1.093264 2.135346 3.212059 3.617234 2.905964 17 H 1.093764 2.108771 3.375587 3.906870 3.483423 6 7 8 9 10 6 C 0.000000 7 H 1.095067 0.000000 8 H 1.090536 1.752622 0.000000 9 H 2.170740 3.068062 2.562145 0.000000 10 H 2.174464 2.535811 2.487530 1.753540 0.000000 11 H 2.758684 2.488232 3.725220 3.075831 2.480845 12 H 3.476341 3.714722 4.341332 2.536610 2.539037 13 H 3.883122 3.924264 4.958659 3.890539 4.337430 14 Br 3.910301 4.580993 4.693715 3.128057 4.524571 15 H 3.451502 3.638203 4.322273 4.185754 4.987827 16 H 2.174037 3.057669 2.419935 2.704367 3.845813 17 H 2.198059 2.450053 2.587017 3.801284 4.336612 11 12 13 14 15 11 H 0.000000 12 H 1.749773 0.000000 13 H 2.438526 2.561733 0.000000 14 Br 3.996523 3.343302 2.581943 0.000000 15 H 3.803685 4.300347 2.435950 2.588075 0.000000 16 H 4.269486 4.454128 4.176020 2.988010 2.800728 17 H 4.131195 4.944842 4.134293 3.921815 2.370211 16 17 16 H 0.000000 17 H 1.740605 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156413 -1.506703 0.057119 2 6 0 -0.087581 -0.813825 0.866413 3 6 0 -0.040294 0.646409 0.985470 4 6 0 -1.106623 1.489777 0.366343 5 6 0 -1.861855 0.781011 -0.759955 6 6 0 -2.346426 -0.582754 -0.261592 7 1 0 -2.949472 -0.444198 0.641906 8 1 0 -2.990618 -1.068743 -0.995144 9 1 0 -1.209492 0.659745 -1.631150 10 1 0 -2.700464 1.400338 -1.080307 11 1 0 -1.791126 1.683307 1.210462 12 1 0 -0.708143 2.464306 0.079581 13 1 0 0.472187 1.045185 1.855923 14 35 0 1.520902 -0.004648 -0.257008 15 1 0 0.421666 -1.380602 1.639453 16 1 0 -0.716997 -1.887719 -0.868605 17 1 0 -1.463962 -2.392416 0.620364 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3156454 1.2659590 1.1144004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 525.7225574129 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.64D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 0.001596 0.002757 -0.001964 Ang= 0.43 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57212024 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111015 -0.000572087 0.001010066 2 6 0.002767280 0.002321479 -0.000609909 3 6 -0.003286209 0.010017967 -0.003286481 4 6 -0.000371938 -0.004342022 0.000556800 5 6 0.000103818 0.001459815 0.000085838 6 6 -0.000508263 -0.000609572 0.000045504 7 1 0.000053262 -0.000365888 -0.001143873 8 1 -0.000554636 -0.000667974 0.000573310 9 1 0.001171170 0.000630584 -0.000564897 10 1 -0.000349827 0.000509929 0.000565619 11 1 0.000538120 -0.001165095 0.000708018 12 1 0.000271079 -0.000147508 0.000317620 13 1 0.000126361 -0.002415206 0.000309771 14 35 0.000444041 -0.003868519 0.001474515 15 1 0.000145976 -0.001646834 -0.000025404 16 1 -0.001017575 0.000711282 -0.000455707 17 1 0.000356325 0.000149646 0.000439210 ------------------------------------------------------------------- Cartesian Forces: Max 0.010017967 RMS 0.001953336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002706270 RMS 0.000667514 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.76D-04 DEPred=-8.98D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4270D+00 7.5171D-01 Trust test= 8.64D-01 RLast= 2.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00621 0.01243 0.02021 0.02105 Eigenvalues --- 0.03164 0.03347 0.03585 0.04320 0.04818 Eigenvalues --- 0.04913 0.05294 0.05923 0.06409 0.07785 Eigenvalues --- 0.08049 0.08167 0.08420 0.08739 0.09081 Eigenvalues --- 0.11609 0.11962 0.12408 0.14335 0.14833 Eigenvalues --- 0.16155 0.18263 0.20414 0.22252 0.28028 Eigenvalues --- 0.28165 0.28524 0.30105 0.30313 0.31879 Eigenvalues --- 0.31899 0.31987 0.32000 0.32012 0.32034 Eigenvalues --- 0.32087 0.32151 0.32271 0.36431 0.39629 RFO step: Lambda=-1.10640659D-03 EMin= 4.97440218D-03 Quartic linear search produced a step of -0.26716. Iteration 1 RMS(Cart)= 0.02758475 RMS(Int)= 0.00047730 Iteration 2 RMS(Cart)= 0.00055271 RMS(Int)= 0.00013357 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85182 -0.00089 0.00040 -0.00621 -0.00570 2.84612 R2 2.91005 -0.00027 0.00120 0.00010 0.00132 2.91137 R3 2.06597 -0.00027 -0.00229 0.00246 0.00017 2.06614 R4 2.06691 -0.00030 -0.00214 0.00210 -0.00004 2.06688 R5 2.77004 -0.00271 0.00600 -0.01646 -0.01042 2.75962 R6 4.01052 0.00209 -0.00106 0.01771 0.01680 4.02732 R7 2.05117 -0.00056 -0.00171 0.00107 -0.00065 2.05052 R8 2.82300 -0.00076 -0.00027 -0.00353 -0.00382 2.81919 R9 2.05220 -0.00052 -0.00161 0.00105 -0.00056 2.05164 R10 3.96616 0.00180 -0.00617 0.03095 0.02468 3.99083 R11 2.89151 -0.00011 0.00191 0.00033 0.00214 2.89366 R12 2.08602 -0.00102 -0.00321 0.00267 -0.00053 2.08549 R13 2.06208 0.00042 -0.00105 0.00182 0.00077 2.06284 R14 2.89260 0.00053 0.00496 -0.00214 0.00270 2.89529 R15 2.06946 -0.00069 -0.00199 0.00101 -0.00098 2.06848 R16 2.06098 -0.00044 -0.00219 0.00174 -0.00045 2.06053 R17 2.06938 -0.00050 -0.00170 0.00098 -0.00072 2.06865 R18 2.06081 -0.00043 -0.00206 0.00153 -0.00053 2.06028 A1 1.96365 -0.00039 -0.00290 0.00858 0.00548 1.96913 A2 1.90650 0.00026 0.00189 0.00311 0.00496 1.91146 A3 1.87003 0.00002 -0.00344 -0.00179 -0.00513 1.86490 A4 1.92246 0.00017 0.00079 0.00292 0.00375 1.92621 A5 1.95536 0.00024 0.00416 -0.00930 -0.00509 1.95026 A6 1.84091 -0.00028 -0.00044 -0.00425 -0.00469 1.83622 A7 2.12207 0.00081 0.00035 0.00150 0.00177 2.12384 A8 2.01304 -0.00068 0.00281 -0.00038 0.00247 2.01551 A9 2.06516 -0.00015 -0.00346 0.00161 -0.00179 2.06338 A10 2.03442 -0.00048 0.00603 -0.00248 0.00365 2.03807 A11 1.79313 -0.00009 -0.00559 -0.00941 -0.01506 1.77807 A12 2.10099 0.00048 0.00487 0.00547 0.00994 2.11094 A13 2.03323 -0.00004 0.01009 0.00110 0.01096 2.04419 A14 2.05075 0.00030 -0.00615 0.00903 0.00274 2.05348 A15 2.04963 -0.00150 -0.00170 -0.02166 -0.02326 2.02637 A16 1.81047 -0.00046 -0.01328 -0.00959 -0.02295 1.78752 A17 1.97782 -0.00014 -0.00137 0.01257 0.01082 1.98864 A18 1.79741 -0.00051 -0.00947 0.00660 -0.00277 1.79464 A19 1.93097 0.00040 0.00591 -0.00775 -0.00160 1.92937 A20 1.91561 0.00016 -0.00124 0.00115 0.00013 1.91574 A21 1.98284 0.00029 0.00518 -0.00616 -0.00079 1.98205 A22 1.84504 -0.00030 -0.00091 -0.00631 -0.00737 1.83767 A23 1.90635 0.00009 0.00690 0.01052 0.01688 1.92323 A24 1.92074 -0.00017 -0.00195 0.00149 -0.00042 1.92032 A25 1.90996 0.00001 -0.00362 -0.00258 -0.00588 1.90407 A26 1.92723 -0.00010 -0.00432 0.00527 0.00096 1.92819 A27 1.93709 0.00032 0.00417 -0.01105 -0.00667 1.93042 A28 1.86216 -0.00015 -0.00156 -0.00406 -0.00571 1.85645 A29 1.93618 -0.00006 0.00264 0.01250 0.01476 1.95094 A30 1.90786 0.00001 0.00082 0.00061 0.00142 1.90928 A31 1.90532 -0.00018 -0.00451 -0.00383 -0.00815 1.89717 A32 1.90734 -0.00005 -0.00163 0.00373 0.00208 1.90941 A33 1.94447 0.00037 0.00392 -0.01126 -0.00716 1.93731 A34 1.86091 -0.00010 -0.00144 -0.00220 -0.00370 1.85721 D1 -0.27926 0.00025 -0.00496 0.02474 0.01967 -0.25958 D2 -1.67100 -0.00021 -0.00315 0.01356 0.01041 -1.66059 D3 2.47995 0.00069 0.00537 0.02609 0.03142 2.51138 D4 1.86138 0.00038 -0.00458 0.03654 0.03188 1.89325 D5 0.46963 -0.00008 -0.00276 0.02535 0.02261 0.49224 D6 -1.66260 0.00082 0.00575 0.03789 0.04362 -1.61897 D7 -2.43579 0.00019 -0.00595 0.03218 0.02617 -2.40962 D8 2.45565 -0.00027 -0.00414 0.02100 0.01691 2.47256 D9 0.32342 0.00063 0.00438 0.03353 0.03792 0.36134 D10 0.80914 -0.00034 0.00202 -0.02897 -0.02706 0.78209 D11 -1.29534 -0.00025 0.00183 -0.04192 -0.04011 -1.33545 D12 2.95842 -0.00004 0.00561 -0.03747 -0.03192 2.92650 D13 -1.32248 -0.00053 0.00103 -0.04102 -0.04005 -1.36254 D14 2.85622 -0.00044 0.00084 -0.05397 -0.05311 2.80311 D15 0.82679 -0.00023 0.00462 -0.04952 -0.04492 0.78187 D16 2.91739 -0.00043 -0.00155 -0.03186 -0.03348 2.88391 D17 0.81291 -0.00034 -0.00174 -0.04481 -0.04654 0.76637 D18 -1.21651 -0.00013 0.00204 -0.04036 -0.03835 -1.25486 D19 0.06227 -0.00075 -0.00427 -0.02996 -0.03419 0.02808 D20 2.73091 0.00098 0.01666 0.00757 0.02406 2.75497 D21 -2.70331 -0.00124 -0.01266 -0.03212 -0.04465 -2.74796 D22 -0.03466 0.00049 0.00827 0.00542 0.01359 -0.02107 D23 -0.37442 0.00107 0.01670 0.03777 0.05470 -0.31972 D24 1.69379 0.00088 0.00897 0.04945 0.05854 1.75232 D25 -2.62467 0.00044 0.00542 0.04241 0.04809 -2.57658 D26 -3.03847 -0.00058 -0.00792 0.00196 -0.00601 -3.04448 D27 -0.97026 -0.00077 -0.01565 0.01364 -0.00218 -0.97244 D28 0.99446 -0.00121 -0.01919 0.00660 -0.01262 0.98184 D29 1.06526 0.00132 0.01862 0.02897 0.04748 1.11274 D30 3.13347 0.00112 0.01089 0.04065 0.05131 -3.09840 D31 -1.18499 0.00068 0.00734 0.03361 0.04087 -1.14412 D32 0.89510 -0.00113 -0.01843 -0.04460 -0.06314 0.83196 D33 -1.22332 -0.00095 -0.01624 -0.05879 -0.07505 -1.29837 D34 3.01891 -0.00068 -0.01119 -0.05321 -0.06446 2.95445 D35 -1.10342 -0.00051 -0.00526 -0.06094 -0.06622 -1.16965 D36 3.06134 -0.00034 -0.00306 -0.07514 -0.07813 2.98321 D37 1.02039 -0.00006 0.00199 -0.06955 -0.06754 0.95284 D38 3.11852 -0.00043 -0.00658 -0.04980 -0.05650 3.06202 D39 1.00009 -0.00025 -0.00439 -0.06399 -0.06840 0.93169 D40 -1.04086 0.00002 0.00066 -0.05841 -0.05782 -1.09868 D41 -1.13347 0.00066 0.00632 0.04431 0.05064 -1.08283 D42 0.97132 0.00061 0.00794 0.05541 0.06331 1.03463 D43 3.02317 0.00068 0.00748 0.04828 0.05578 3.07895 D44 0.98102 0.00044 0.00556 0.05629 0.06182 1.04284 D45 3.08581 0.00039 0.00718 0.06738 0.07449 -3.12288 D46 -1.14553 0.00046 0.00672 0.06026 0.06697 -1.07856 D47 3.04239 0.00039 0.00346 0.04765 0.05121 3.09360 D48 -1.13600 0.00033 0.00507 0.05875 0.06388 -1.07213 D49 0.91584 0.00040 0.00462 0.05162 0.05635 0.97219 Item Value Threshold Converged? Maximum Force 0.002706 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.112008 0.001800 NO RMS Displacement 0.027530 0.001200 NO Predicted change in Energy=-7.363768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034533 0.027997 0.032464 2 6 0 0.126183 0.004318 1.535589 3 6 0 1.409392 0.090638 2.227309 4 6 0 2.683019 0.242090 1.465370 5 6 0 2.572516 -0.143104 -0.012520 6 6 0 1.335407 0.509345 -0.638038 7 1 0 1.411552 1.597361 -0.544453 8 1 0 1.278374 0.295253 -1.705544 9 1 0 2.523542 -1.231931 -0.113450 10 1 0 3.477373 0.173250 -0.532221 11 1 0 2.895151 1.321399 1.554851 12 1 0 3.502614 -0.256531 1.986189 13 1 0 1.394429 0.433864 3.257200 14 35 0 0.653514 -1.874383 2.392486 15 1 0 -0.756422 0.270866 2.107758 16 1 0 -0.236344 -0.966337 -0.332705 17 1 0 -0.814215 0.668657 -0.223380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506103 0.000000 3 C 2.590658 1.460327 0.000000 4 C 3.018862 2.568827 1.491849 0.000000 5 C 2.544141 2.898779 2.534626 1.531256 0.000000 6 C 1.540631 2.538096 2.896723 2.512331 1.532122 7 H 2.166084 2.918311 3.154820 2.737293 2.158705 8 H 2.153889 3.452120 3.940352 3.468508 2.175613 9 H 2.793541 3.161483 2.910270 2.165836 1.094590 10 H 3.491863 3.941427 3.449402 2.150839 1.090383 11 H 3.489081 3.066310 2.043147 1.103592 2.169220 12 H 3.990686 3.416338 2.135472 1.091610 2.207439 13 H 3.523203 2.181032 1.085680 2.215376 3.523045 14 Br 3.093847 2.131165 2.111858 3.075368 3.530432 15 H 2.234153 1.085088 2.176586 3.499034 3.968473 16 H 1.093354 2.136381 3.221695 3.635388 2.944473 17 H 1.093744 2.102301 3.359228 3.906978 3.489035 6 7 8 9 10 6 C 0.000000 7 H 1.094685 0.000000 8 H 1.090256 1.749672 0.000000 9 H 2.172302 3.070371 2.533278 0.000000 10 H 2.170754 2.509154 2.495430 1.749198 0.000000 11 H 2.810870 2.585401 3.781153 3.072591 2.452162 12 H 3.488541 3.770093 4.345182 2.513657 2.554944 13 H 3.896416 3.975749 4.966035 3.925691 4.332007 14 Br 3.915509 4.610123 4.678848 3.192094 4.552020 15 H 3.460060 3.673408 4.322298 4.236783 4.990394 16 H 2.177445 3.054987 2.402221 2.781291 3.889750 17 H 2.195040 2.433027 2.591364 3.842518 4.331113 11 12 13 14 15 11 H 0.000000 12 H 1.744971 0.000000 13 H 2.436776 2.556669 0.000000 14 Br 3.992441 3.301499 2.573847 0.000000 15 H 3.839702 4.293287 2.444165 2.582844 0.000000 16 H 4.313104 4.456557 4.184185 3.007169 2.785142 17 H 4.165042 4.936920 4.128883 3.932434 2.365540 16 17 16 H 0.000000 17 H 1.737554 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160675 -1.508923 0.056669 2 6 0 -0.091347 -0.821751 0.864553 3 6 0 -0.047256 0.631609 1.000026 4 6 0 -1.088140 1.493022 0.367460 5 6 0 -1.880381 0.796690 -0.742595 6 6 0 -2.348315 -0.584221 -0.271936 7 1 0 -2.977925 -0.471538 0.616449 8 1 0 -2.967375 -1.066009 -1.029104 9 1 0 -1.264054 0.705940 -1.642614 10 1 0 -2.733476 1.418399 -1.015800 11 1 0 -1.757819 1.728565 1.212425 12 1 0 -0.660373 2.450272 0.063653 13 1 0 0.487286 1.032995 1.855512 14 35 0 1.523962 -0.004106 -0.259768 15 1 0 0.431910 -1.399138 1.619698 16 1 0 -0.723913 -1.908511 -0.862565 17 1 0 -1.476256 -2.385812 0.629164 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2986560 1.2609045 1.1088052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.6409706706 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.58D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003008 -0.000959 0.000954 Ang= -0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57301647 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000923690 -0.000335427 0.000649903 2 6 0.000665324 0.001017679 -0.000606810 3 6 -0.000162357 0.004320301 -0.001150005 4 6 -0.000888345 -0.000424419 -0.000273221 5 6 -0.000667565 -0.000174046 0.000250512 6 6 0.000104241 -0.000324667 0.000121722 7 1 -0.000023523 -0.000261636 -0.000231520 8 1 0.000052085 -0.000350939 0.000241060 9 1 0.000284299 0.000280705 -0.000141392 10 1 -0.000170535 0.000449340 0.000331238 11 1 0.000482594 -0.000550911 0.000312712 12 1 0.000099284 -0.000118542 0.000060876 13 1 -0.000225765 -0.000544530 -0.000284381 14 35 -0.000146467 -0.002926976 0.000325522 15 1 0.000241687 -0.000794305 0.000067375 16 1 -0.000725613 0.000454153 0.000124380 17 1 0.000156966 0.000284222 0.000202030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320301 RMS 0.000853623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885990 RMS 0.000383612 Search for a local minimum. Step number 6 out of a maximum of 102 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 4 5 6 DE= -8.96D-04 DEPred=-7.36D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 1.4270D+00 1.0325D+00 Trust test= 1.22D+00 RLast= 3.44D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00411 0.00593 0.01168 0.01973 0.02012 Eigenvalues --- 0.03106 0.03227 0.03556 0.04265 0.04784 Eigenvalues --- 0.04877 0.05250 0.05764 0.06509 0.07952 Eigenvalues --- 0.08164 0.08277 0.08525 0.08862 0.09186 Eigenvalues --- 0.11583 0.11922 0.12144 0.14174 0.14657 Eigenvalues --- 0.16111 0.18581 0.20640 0.22541 0.28054 Eigenvalues --- 0.28226 0.28500 0.30115 0.30454 0.31879 Eigenvalues --- 0.31892 0.31984 0.31989 0.32011 0.32035 Eigenvalues --- 0.32093 0.32151 0.32242 0.36634 0.38807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-4.72365441D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72013 -0.72013 Iteration 1 RMS(Cart)= 0.02352025 RMS(Int)= 0.00039033 Iteration 2 RMS(Cart)= 0.00038936 RMS(Int)= 0.00020262 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84612 -0.00104 -0.00410 -0.00355 -0.00760 2.83852 R2 2.91137 -0.00040 0.00095 -0.00104 -0.00018 2.91119 R3 2.06614 -0.00027 0.00012 -0.00077 -0.00065 2.06549 R4 2.06688 -0.00000 -0.00003 0.00068 0.00065 2.06753 R5 2.75962 -0.00145 -0.00751 -0.00279 -0.01029 2.74932 R6 4.02732 0.00114 0.01210 0.00659 0.01893 4.04625 R7 2.05052 -0.00036 -0.00047 -0.00086 -0.00133 2.04919 R8 2.81919 -0.00080 -0.00275 -0.00433 -0.00699 2.81220 R9 2.05164 -0.00044 -0.00041 -0.00137 -0.00177 2.04986 R10 3.99083 0.00189 0.01777 0.01853 0.03614 4.02697 R11 2.89366 -0.00049 0.00154 -0.00396 -0.00245 2.89120 R12 2.08549 -0.00042 -0.00038 -0.00026 -0.00065 2.08484 R13 2.06284 0.00016 0.00055 0.00031 0.00087 2.06371 R14 2.89529 -0.00058 0.00194 -0.00528 -0.00348 2.89181 R15 2.06848 -0.00028 -0.00071 -0.00032 -0.00102 2.06745 R16 2.06053 -0.00017 -0.00033 -0.00004 -0.00036 2.06016 R17 2.06865 -0.00028 -0.00052 -0.00063 -0.00115 2.06750 R18 2.06028 -0.00017 -0.00038 -0.00008 -0.00046 2.05982 A1 1.96913 -0.00006 0.00394 0.00372 0.00708 1.97621 A2 1.91146 -0.00017 0.00357 -0.00360 -0.00001 1.91144 A3 1.86490 0.00001 -0.00369 -0.00120 -0.00466 1.86025 A4 1.92621 0.00025 0.00270 0.00461 0.00743 1.93364 A5 1.95026 0.00006 -0.00367 -0.00235 -0.00587 1.94440 A6 1.83622 -0.00011 -0.00337 -0.00181 -0.00524 1.83098 A7 2.12384 0.00015 0.00127 0.00059 0.00159 2.12544 A8 2.01551 -0.00080 0.00178 -0.00141 0.00047 2.01598 A9 2.06338 0.00023 -0.00129 0.00128 0.00006 2.06343 A10 2.03807 -0.00034 0.00263 -0.00270 0.00008 2.03814 A11 1.77807 0.00011 -0.01084 -0.00210 -0.01304 1.76503 A12 2.11094 0.00038 0.00716 -0.00075 0.00577 2.11671 A13 2.04419 -0.00042 0.00790 -0.00583 0.00154 2.04573 A14 2.05348 0.00025 0.00197 0.00495 0.00617 2.05966 A15 2.02637 -0.00082 -0.01675 -0.00595 -0.02257 2.00380 A16 1.78752 0.00018 -0.01653 0.00923 -0.00758 1.77993 A17 1.98864 -0.00033 0.00779 -0.00635 0.00096 1.98960 A18 1.79464 0.00010 -0.00200 0.01067 0.00872 1.80336 A19 1.92937 0.00018 -0.00116 -0.00380 -0.00480 1.92457 A20 1.91574 0.00022 0.00010 0.00786 0.00801 1.92375 A21 1.98205 0.00005 -0.00057 -0.00481 -0.00527 1.97679 A22 1.83767 -0.00022 -0.00531 -0.00122 -0.00657 1.83110 A23 1.92323 0.00006 0.01216 -0.00385 0.00765 1.93089 A24 1.92032 0.00004 -0.00030 0.00305 0.00277 1.92310 A25 1.90407 -0.00019 -0.00424 -0.00336 -0.00732 1.89675 A26 1.92819 -0.00003 0.00069 0.00365 0.00440 1.93259 A27 1.93042 0.00005 -0.00480 -0.00326 -0.00781 1.92261 A28 1.85645 0.00007 -0.00412 0.00398 -0.00024 1.85621 A29 1.95094 -0.00010 0.01063 0.00083 0.01082 1.96177 A30 1.90928 0.00000 0.00103 -0.00275 -0.00167 1.90762 A31 1.89717 0.00007 -0.00587 0.00391 -0.00167 1.89550 A32 1.90941 -0.00004 0.00149 -0.00252 -0.00096 1.90845 A33 1.93731 0.00003 -0.00516 -0.00168 -0.00658 1.93073 A34 1.85721 0.00003 -0.00267 0.00226 -0.00052 1.85670 D1 -0.25958 0.00030 0.01417 0.03276 0.04685 -0.21274 D2 -1.66059 -0.00003 0.00750 0.02647 0.03404 -1.62655 D3 2.51138 0.00034 0.02263 0.02964 0.05221 2.56359 D4 1.89325 0.00046 0.02295 0.03867 0.06151 1.95476 D5 0.49224 0.00013 0.01628 0.03238 0.04871 0.54095 D6 -1.61897 0.00050 0.03142 0.03555 0.06688 -1.55210 D7 -2.40962 0.00025 0.01885 0.03420 0.05300 -2.35661 D8 2.47256 -0.00008 0.01218 0.02791 0.04020 2.51276 D9 0.36134 0.00029 0.02731 0.03108 0.05837 0.41971 D10 0.78209 -0.00024 -0.01948 -0.02494 -0.04452 0.73757 D11 -1.33545 -0.00013 -0.02889 -0.02044 -0.04929 -1.38474 D12 2.92650 -0.00021 -0.02299 -0.02380 -0.04685 2.87965 D13 -1.36254 -0.00016 -0.02884 -0.02634 -0.05524 -1.41778 D14 2.80311 -0.00005 -0.03825 -0.02183 -0.06001 2.74309 D15 0.78187 -0.00014 -0.03235 -0.02520 -0.05757 0.72430 D16 2.88391 -0.00022 -0.02411 -0.02556 -0.04980 2.83412 D17 0.76637 -0.00011 -0.03351 -0.02106 -0.05457 0.71180 D18 -1.25486 -0.00019 -0.02761 -0.02443 -0.05212 -1.30699 D19 0.02808 -0.00030 -0.02462 -0.00930 -0.03400 -0.00592 D20 2.75497 0.00030 0.01733 -0.01248 0.00497 2.75994 D21 -2.74796 -0.00045 -0.03216 -0.00700 -0.03928 -2.78724 D22 -0.02107 0.00014 0.00979 -0.01018 -0.00032 -0.02139 D23 -0.31972 0.00021 0.03939 -0.02209 0.01753 -0.30219 D24 1.75232 0.00038 0.04215 -0.00909 0.03327 1.78560 D25 -2.57658 0.00025 0.03463 -0.00670 0.02818 -2.54840 D26 -3.04448 -0.00023 -0.00433 -0.01642 -0.02068 -3.06516 D27 -0.97244 -0.00006 -0.00157 -0.00342 -0.00493 -0.97738 D28 0.98184 -0.00019 -0.00909 -0.00103 -0.01003 0.97181 D29 1.11274 0.00003 0.03419 -0.02874 0.00515 1.11789 D30 -3.09840 0.00020 0.03695 -0.01574 0.02089 -3.07751 D31 -1.14412 0.00007 0.02943 -0.01335 0.01580 -1.12832 D32 0.83196 -0.00010 -0.04547 0.02889 -0.01666 0.81530 D33 -1.29837 -0.00013 -0.05404 0.02483 -0.02920 -1.32757 D34 2.95445 -0.00013 -0.04642 0.02025 -0.02625 2.92820 D35 -1.16965 -0.00018 -0.04769 0.01424 -0.03347 -1.20312 D36 2.98321 -0.00021 -0.05626 0.01018 -0.04601 2.93720 D37 0.95284 -0.00021 -0.04864 0.00560 -0.04306 0.90978 D38 3.06202 -0.00008 -0.04069 0.01349 -0.02726 3.03476 D39 0.93169 -0.00011 -0.04926 0.00944 -0.03980 0.89189 D40 -1.09868 -0.00011 -0.04164 0.00486 -0.03685 -1.13553 D41 -1.08283 0.00008 0.03646 -0.00541 0.03117 -1.05166 D42 1.03463 -0.00000 0.04559 -0.01005 0.03555 1.07018 D43 3.07895 0.00003 0.04017 -0.00982 0.03046 3.10941 D44 1.04284 0.00015 0.04452 -0.00172 0.04284 1.08567 D45 -3.12288 0.00007 0.05365 -0.00635 0.04721 -3.07567 D46 -1.07856 0.00010 0.04823 -0.00612 0.04212 -1.03644 D47 3.09360 0.00025 0.03688 0.00344 0.04043 3.13402 D48 -1.07213 0.00016 0.04600 -0.00120 0.04480 -1.02732 D49 0.97219 0.00020 0.04058 -0.00097 0.03972 1.01191 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.097987 0.001800 NO RMS Displacement 0.023510 0.001200 NO Predicted change in Energy=-2.549637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029809 0.040740 0.037557 2 6 0 0.127164 0.001463 1.535964 3 6 0 1.404953 0.105777 2.223748 4 6 0 2.679331 0.249299 1.468791 5 6 0 2.574936 -0.138371 -0.007550 6 6 0 1.335005 0.493034 -0.644460 7 1 0 1.413639 1.582817 -0.587999 8 1 0 1.278310 0.243401 -1.703985 9 1 0 2.551606 -1.227249 -0.111193 10 1 0 3.474851 0.199698 -0.521727 11 1 0 2.912587 1.323262 1.565498 12 1 0 3.489252 -0.262537 1.992875 13 1 0 1.386288 0.431396 3.258295 14 35 0 0.675286 -1.890664 2.375062 15 1 0 -0.759439 0.237762 2.113880 16 1 0 -0.282816 -0.938535 -0.333867 17 1 0 -0.800143 0.711460 -0.203984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502080 0.000000 3 C 2.583541 1.454879 0.000000 4 C 3.018592 2.565052 1.488152 0.000000 5 C 2.551820 2.897167 2.531237 1.529957 0.000000 6 C 1.540537 2.540625 2.895078 2.516436 1.530279 7 H 2.164326 2.943963 3.176105 2.758738 2.155927 8 H 2.152393 3.446874 3.932183 3.468343 2.169074 9 H 2.826550 3.178172 2.922965 2.166301 1.094049 10 H 3.493763 3.934514 3.439612 2.144172 1.090190 11 H 3.505692 3.083278 2.046588 1.103249 2.173674 12 H 3.985347 3.403248 2.129145 1.092068 2.202973 13 H 3.516503 2.176386 1.084741 2.215275 3.521826 14 Br 3.100144 2.141184 2.130983 3.068707 3.515116 15 H 2.229988 1.084385 2.171195 3.498773 3.969887 16 H 1.093009 2.132592 3.237367 3.665357 2.985547 17 H 1.094088 2.095570 3.335144 3.888253 3.485966 6 7 8 9 10 6 C 0.000000 7 H 1.094074 0.000000 8 H 1.090011 1.748649 0.000000 9 H 2.173445 3.069004 2.514176 0.000000 10 H 2.163342 2.483144 2.494882 1.748455 0.000000 11 H 2.839359 2.636620 3.811362 3.073550 2.436195 12 H 3.488152 3.791361 4.337166 2.497389 2.556774 13 H 3.903578 4.015034 4.967013 3.932241 4.324852 14 Br 3.903173 4.624929 4.642897 3.184676 4.538564 15 H 3.472795 3.719085 4.327649 4.249733 4.987694 16 H 2.182476 3.049550 2.389835 2.857777 3.930767 17 H 2.191024 2.409888 2.605580 3.873168 4.317225 11 12 13 14 15 11 H 0.000000 12 H 1.740676 0.000000 13 H 2.447565 2.550547 0.000000 14 Br 3.998778 3.273419 2.584103 0.000000 15 H 3.868179 4.279757 2.439533 2.580088 0.000000 16 H 4.351312 4.483213 4.191210 3.027012 2.757229 17 H 4.158092 4.916683 4.104423 3.949610 2.366123 16 17 16 H 0.000000 17 H 1.734065 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167940 -1.510010 0.066375 2 6 0 -0.097785 -0.827566 0.869671 3 6 0 -0.059551 0.618735 1.022724 4 6 0 -1.080156 1.490897 0.380621 5 6 0 -1.865066 0.808100 -0.741196 6 6 0 -2.338894 -0.578770 -0.300928 7 1 0 -3.004562 -0.477506 0.561412 8 1 0 -2.925658 -1.051881 -1.088328 9 1 0 -1.250705 0.738943 -1.643814 10 1 0 -2.720364 1.432942 -0.999173 11 1 0 -1.754236 1.749980 1.214677 12 1 0 -0.630885 2.438970 0.077431 13 1 0 0.484725 1.013222 1.874080 14 35 0 1.521492 -0.003651 -0.263365 15 1 0 0.439647 -1.411416 1.608709 16 1 0 -0.726047 -1.950166 -0.831212 17 1 0 -1.507797 -2.363628 0.660397 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2703932 1.2632159 1.1130336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.2683595117 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.48D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.002569 0.001180 0.001227 Ang= -0.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57330859 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966103 -0.000143481 -0.000142908 2 6 -0.001156790 -0.000168475 -0.000749021 3 6 0.000964996 0.000692577 0.000884589 4 6 0.000105933 -0.000177912 0.000148584 5 6 0.000549158 0.000299200 -0.000233772 6 6 -0.000384128 -0.000296895 -0.000633207 7 1 -0.000051317 0.000008539 0.000064641 8 1 0.000039908 0.000029260 -0.000017538 9 1 -0.000113635 0.000116321 0.000223074 10 1 0.000082143 -0.000095910 -0.000138793 11 1 -0.000108676 -0.000142840 -0.000115784 12 1 0.000136629 0.000105330 0.000120822 13 1 -0.000021809 0.000058855 0.000250469 14 35 -0.000135588 -0.000441581 -0.000106587 15 1 -0.000154830 -0.000220218 0.000059736 16 1 -0.000582787 0.000050514 0.000164488 17 1 -0.000135309 0.000326717 0.000221209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156790 RMS 0.000380000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070909 RMS 0.000181792 Search for a local minimum. Step number 7 out of a maximum of 102 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 4 6 7 DE= -2.92D-04 DEPred=-2.55D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.7364D+00 8.6851D-01 Trust test= 1.15D+00 RLast= 2.90D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00295 0.00658 0.01127 0.01960 0.02010 Eigenvalues --- 0.03108 0.03214 0.03550 0.04278 0.04766 Eigenvalues --- 0.04854 0.05223 0.05705 0.06577 0.08026 Eigenvalues --- 0.08250 0.08360 0.08612 0.08892 0.09196 Eigenvalues --- 0.11530 0.12017 0.12257 0.14167 0.14786 Eigenvalues --- 0.16149 0.18785 0.20814 0.22509 0.28019 Eigenvalues --- 0.28301 0.28670 0.30144 0.30597 0.31879 Eigenvalues --- 0.31889 0.31971 0.31988 0.32014 0.32040 Eigenvalues --- 0.32096 0.32158 0.32232 0.36661 0.41446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-8.71163364D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99963 -1.44913 0.44950 Iteration 1 RMS(Cart)= 0.01878566 RMS(Int)= 0.00024913 Iteration 2 RMS(Cart)= 0.00025434 RMS(Int)= 0.00011264 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83852 -0.00007 -0.00504 0.00315 -0.00205 2.83647 R2 2.91119 0.00011 -0.00077 0.00204 0.00119 2.91238 R3 2.06549 0.00007 -0.00073 0.00131 0.00058 2.06607 R4 2.06753 0.00025 0.00067 0.00107 0.00173 2.06926 R5 2.74932 0.00107 -0.00561 0.00663 0.00097 2.75030 R6 4.04625 0.00012 0.01137 -0.00581 0.00541 4.05166 R7 2.04919 0.00011 -0.00104 0.00142 0.00038 2.04957 R8 2.81220 0.00036 -0.00527 0.00470 -0.00049 2.81171 R9 2.04986 0.00026 -0.00152 0.00257 0.00105 2.05091 R10 4.02697 0.00042 0.02504 -0.00940 0.01577 4.04274 R11 2.89120 0.00049 -0.00342 0.00499 0.00173 2.89293 R12 2.08484 -0.00017 -0.00041 -0.00012 -0.00053 2.08431 R13 2.06371 0.00011 0.00052 0.00039 0.00091 2.06462 R14 2.89181 0.00045 -0.00469 0.00614 0.00152 2.89333 R15 2.06745 -0.00013 -0.00058 -0.00012 -0.00070 2.06675 R16 2.06016 0.00010 -0.00016 0.00088 0.00071 2.06088 R17 2.06750 0.00001 -0.00083 0.00081 -0.00002 2.06749 R18 2.05982 0.00001 -0.00022 0.00040 0.00017 2.05999 A1 1.97621 0.00028 0.00461 0.00374 0.00805 1.98425 A2 1.91144 -0.00030 -0.00224 -0.00000 -0.00221 1.90923 A3 1.86025 -0.00022 -0.00235 -0.00501 -0.00728 1.85296 A4 1.93364 0.00021 0.00574 0.00210 0.00790 1.94154 A5 1.94440 -0.00000 -0.00357 -0.00055 -0.00398 1.94042 A6 1.83098 -0.00002 -0.00314 -0.00087 -0.00407 1.82691 A7 2.12544 -0.00002 0.00080 0.00096 0.00155 2.12698 A8 2.01598 0.00003 -0.00064 0.00126 0.00053 2.01651 A9 2.06343 0.00000 0.00086 -0.00135 -0.00037 2.06307 A10 2.03814 0.00002 -0.00156 0.00060 -0.00086 2.03728 A11 1.76503 -0.00002 -0.00627 0.00115 -0.00510 1.75993 A12 2.11671 -0.00019 0.00130 -0.00313 -0.00163 2.11508 A13 2.04573 0.00007 -0.00339 0.00295 -0.00015 2.04558 A14 2.05966 0.00013 0.00494 -0.00032 0.00510 2.06476 A15 2.00380 0.00006 -0.01210 0.00425 -0.00776 1.99604 A16 1.77993 0.00006 0.00273 -0.00238 0.00051 1.78044 A17 1.98960 0.00003 -0.00391 0.00423 0.00060 1.99020 A18 1.80336 -0.00003 0.00996 -0.00722 0.00263 1.80598 A19 1.92457 0.00001 -0.00407 0.00280 -0.00139 1.92318 A20 1.92375 -0.00003 0.00794 -0.00694 0.00095 1.92470 A21 1.97679 0.00001 -0.00491 0.00439 -0.00067 1.97612 A22 1.83110 -0.00001 -0.00325 0.00117 -0.00200 1.82910 A23 1.93089 0.00014 0.00006 0.00283 0.00321 1.93410 A24 1.92310 -0.00022 0.00296 -0.00735 -0.00442 1.91867 A25 1.89675 0.00009 -0.00468 0.00728 0.00245 1.89920 A26 1.93259 -0.00004 0.00397 -0.00400 -0.00011 1.93248 A27 1.92261 -0.00002 -0.00481 0.00365 -0.00127 1.92134 A28 1.85621 0.00004 0.00233 -0.00239 0.00002 1.85624 A29 1.96177 -0.00005 0.00418 0.00194 0.00603 1.96780 A30 1.90762 -0.00004 -0.00230 -0.00193 -0.00411 1.90351 A31 1.89550 0.00006 0.00199 -0.00011 0.00187 1.89737 A32 1.90845 -0.00007 -0.00190 -0.00135 -0.00314 1.90531 A33 1.93073 0.00010 -0.00336 0.00301 -0.00038 1.93035 A34 1.85670 0.00000 0.00115 -0.00182 -0.00069 1.85601 D1 -0.21274 0.00004 0.03798 -0.00196 0.03610 -0.17663 D2 -1.62655 0.00005 0.02935 0.00039 0.02981 -1.59674 D3 2.56359 0.00005 0.03807 -0.00121 0.03690 2.60049 D4 1.95476 0.00029 0.04716 0.00347 0.05062 2.00538 D5 0.54095 0.00030 0.03852 0.00582 0.04433 0.58527 D6 -1.55210 0.00031 0.04724 0.00423 0.05141 -1.50068 D7 -2.35661 0.00002 0.04122 -0.00011 0.04118 -2.31543 D8 2.51276 0.00003 0.03259 0.00224 0.03489 2.54765 D9 0.41971 0.00004 0.04130 0.00065 0.04198 0.46169 D10 0.73757 -0.00015 -0.03234 -0.00665 -0.03897 0.69860 D11 -1.38474 -0.00001 -0.03124 -0.00488 -0.03609 -1.42083 D12 2.87965 -0.00002 -0.03248 -0.00162 -0.03407 2.84558 D13 -1.41778 -0.00013 -0.03722 -0.01102 -0.04824 -1.46602 D14 2.74309 0.00002 -0.03612 -0.00925 -0.04536 2.69773 D15 0.72430 0.00001 -0.03736 -0.00599 -0.04334 0.68096 D16 2.83412 -0.00024 -0.03473 -0.01092 -0.04565 2.78846 D17 0.71180 -0.00009 -0.03363 -0.00915 -0.04278 0.66903 D18 -1.30699 -0.00010 -0.03487 -0.00588 -0.04076 -1.34774 D19 -0.00592 -0.00004 -0.01862 0.00554 -0.01299 -0.01891 D20 2.75994 0.00003 -0.00585 0.00404 -0.00197 2.75797 D21 -2.78724 -0.00005 -0.01920 0.00519 -0.01387 -2.80111 D22 -0.02139 0.00001 -0.00643 0.00369 -0.00285 -0.02423 D23 -0.30219 0.00008 -0.00706 -0.00121 -0.00839 -0.31058 D24 1.78560 0.00004 0.00695 -0.01208 -0.00521 1.78038 D25 -2.54840 0.00002 0.00655 -0.01318 -0.00677 -2.55517 D26 -3.06516 0.00003 -0.01797 -0.00036 -0.01842 -3.08358 D27 -0.97738 -0.00001 -0.00395 -0.01124 -0.01525 -0.99262 D28 0.97181 -0.00003 -0.00435 -0.01233 -0.01680 0.95501 D29 1.11789 -0.00023 -0.01619 -0.00050 -0.01655 1.10134 D30 -3.07751 -0.00027 -0.00218 -0.01137 -0.01337 -3.09088 D31 -1.12832 -0.00028 -0.00258 -0.01247 -0.01493 -1.14325 D32 0.81530 -0.00011 0.01173 -0.00677 0.00491 0.82021 D33 -1.32757 -0.00001 0.00455 0.00140 0.00590 -1.32166 D34 2.92820 0.00001 0.00274 0.00418 0.00693 2.93513 D35 -1.20312 -0.00007 -0.00369 0.00434 0.00059 -1.20253 D36 2.93720 0.00003 -0.01087 0.01252 0.00158 2.93878 D37 0.90978 0.00005 -0.01268 0.01529 0.00261 0.91239 D38 3.03476 -0.00005 -0.00186 0.00475 0.00290 3.03765 D39 0.89189 0.00005 -0.00904 0.01293 0.00389 0.89578 D40 -1.13553 0.00007 -0.01085 0.01570 0.00492 -1.13061 D41 -1.05166 0.00021 0.00840 0.01249 0.02087 -1.03079 D42 1.07018 0.00008 0.00708 0.01039 0.01744 1.08762 D43 3.10941 0.00010 0.00538 0.00913 0.01451 3.12392 D44 1.08567 0.00001 0.01503 0.00235 0.01738 1.10305 D45 -3.07567 -0.00013 0.01371 0.00025 0.01395 -3.06172 D46 -1.03644 -0.00011 0.01201 -0.00102 0.01102 -1.02542 D47 3.13402 0.00002 0.01740 -0.00078 0.01656 -3.13260 D48 -1.02732 -0.00012 0.01607 -0.00288 0.01314 -1.01419 D49 1.01191 -0.00010 0.01437 -0.00415 0.01020 1.02211 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.075250 0.001800 NO RMS Displacement 0.018768 0.001200 NO Predicted change in Energy=-4.046165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028117 0.052265 0.040158 2 6 0 0.127911 -0.005084 1.536732 3 6 0 1.404623 0.106220 2.226507 4 6 0 2.677533 0.259004 1.471400 5 6 0 2.578796 -0.138135 -0.003765 6 6 0 1.337045 0.480230 -0.651759 7 1 0 1.419328 1.570661 -0.617559 8 1 0 1.279765 0.209889 -1.706252 9 1 0 2.561581 -1.227765 -0.096184 10 1 0 3.478133 0.199659 -0.519931 11 1 0 2.903410 1.334673 1.563374 12 1 0 3.491679 -0.243249 1.999204 13 1 0 1.381666 0.420006 3.265198 14 35 0 0.689854 -1.906170 2.353448 15 1 0 -0.761366 0.211938 2.118466 16 1 0 -0.322637 -0.911954 -0.337466 17 1 0 -0.784820 0.750564 -0.184666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500993 0.000000 3 C 2.584144 1.455394 0.000000 4 C 3.018378 2.564095 1.487895 0.000000 5 C 2.558153 2.897873 2.532292 1.530875 0.000000 6 C 1.541167 2.546964 2.903251 2.520646 1.531084 7 H 2.161849 2.965080 3.198987 2.768985 2.154320 8 H 2.154396 3.448177 3.936106 3.471836 2.169578 9 H 2.841744 3.175549 2.917699 2.163619 1.093678 10 H 3.498291 3.936466 3.442543 2.147064 1.090568 11 H 3.497437 3.082053 2.048219 1.102970 2.174962 12 H 3.990170 3.403753 2.128285 1.092551 2.203698 13 H 3.516847 2.177200 1.085296 2.218762 3.525728 14 Br 3.102365 2.144046 2.139328 3.068689 3.500071 15 H 2.228932 1.084586 2.171257 3.499562 3.972795 16 H 1.093319 2.130264 3.254852 3.693800 3.021335 17 H 1.095004 2.089807 3.320030 3.869377 3.483737 6 7 8 9 10 6 C 0.000000 7 H 1.094066 0.000000 8 H 1.090101 1.748265 0.000000 9 H 2.173798 3.067208 2.510422 0.000000 10 H 2.163413 2.475451 2.498055 1.748477 0.000000 11 H 2.844360 2.648521 3.819923 3.071982 2.441050 12 H 3.491915 3.798994 4.339159 2.494996 2.557810 13 H 3.917674 4.049844 4.976932 3.925079 4.332543 14 Br 3.891661 4.631130 4.615936 3.156626 4.523861 15 H 3.485606 3.753317 4.335284 4.244926 4.993460 16 H 2.188949 3.045697 2.387426 2.911471 3.964193 17 H 2.189422 2.391281 2.621081 3.888446 4.311458 11 12 13 14 15 11 H 0.000000 12 H 1.739495 0.000000 13 H 2.459375 2.548491 0.000000 14 Br 4.003387 3.277349 2.592487 0.000000 15 H 3.872885 4.278997 2.439441 2.578302 0.000000 16 H 4.366681 4.522853 4.202137 3.042141 2.736278 17 H 4.123090 4.903611 4.087113 3.959157 2.365393 16 17 16 H 0.000000 17 H 1.732318 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171937 -1.510652 0.079063 2 6 0 -0.098136 -0.828553 0.875724 3 6 0 -0.061341 0.617557 1.035673 4 6 0 -1.080370 1.490050 0.392116 5 6 0 -1.851687 0.814006 -0.744376 6 6 0 -2.330840 -0.578081 -0.323993 7 1 0 -3.021108 -0.480901 0.519255 8 1 0 -2.894781 -1.049018 -1.129294 9 1 0 -1.223071 0.753627 -1.637309 10 1 0 -2.704702 1.438986 -1.011031 11 1 0 -1.763369 1.741855 1.220759 12 1 0 -0.631518 2.442690 0.101122 13 1 0 0.488028 1.008860 1.885934 14 35 0 1.517811 -0.003929 -0.266923 15 1 0 0.447615 -1.414294 1.607429 16 1 0 -0.725578 -1.989134 -0.796816 17 1 0 -1.529048 -2.341114 0.696994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2447688 1.2659369 1.1172947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.0516454802 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.44D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000519 0.000777 0.000442 Ang= -0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57338586 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435773 -0.000122340 -0.000160768 2 6 -0.000590193 -0.000363453 -0.000265053 3 6 0.000322854 -0.000300063 0.000371316 4 6 0.000368231 -0.000126994 0.000103253 5 6 0.000132842 -0.000055878 0.000003583 6 6 -0.000168801 0.000140343 -0.000060403 7 1 -0.000019855 -0.000023372 0.000007255 8 1 0.000064824 -0.000022895 0.000139914 9 1 -0.000053950 -0.000087770 0.000025486 10 1 -0.000128539 -0.000093046 0.000166562 11 1 -0.000272066 0.000169815 -0.000056753 12 1 -0.000063256 0.000142834 -0.000096254 13 1 0.000233547 -0.000084375 -0.000097933 14 35 0.000106943 0.000642581 -0.000124749 15 1 -0.000092788 -0.000091574 -0.000209584 16 1 -0.000268428 0.000120346 0.000139178 17 1 -0.000007138 0.000155841 0.000114950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642581 RMS 0.000212054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636570 RMS 0.000116899 Search for a local minimum. Step number 8 out of a maximum of 102 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= -7.73D-05 DEPred=-4.05D-05 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.7364D+00 5.7159D-01 Trust test= 1.91D+00 RLast= 1.91D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00700 0.01139 0.01959 0.02009 Eigenvalues --- 0.03101 0.03180 0.03492 0.04414 0.04763 Eigenvalues --- 0.04853 0.05213 0.05665 0.06679 0.08050 Eigenvalues --- 0.08287 0.08410 0.08505 0.08906 0.09311 Eigenvalues --- 0.11674 0.12164 0.12420 0.14815 0.15177 Eigenvalues --- 0.16168 0.18899 0.20920 0.22481 0.27974 Eigenvalues --- 0.28340 0.28676 0.30101 0.30840 0.31881 Eigenvalues --- 0.31932 0.31963 0.31995 0.32029 0.32038 Eigenvalues --- 0.32099 0.32162 0.32592 0.36713 0.40207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-5.36470465D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07687 -1.02944 -0.21471 0.16727 Iteration 1 RMS(Cart)= 0.02022976 RMS(Int)= 0.00024928 Iteration 2 RMS(Cart)= 0.00027248 RMS(Int)= 0.00008685 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83647 -0.00024 -0.00162 -0.00027 -0.00198 2.83448 R2 2.91238 -0.00014 0.00105 -0.00083 0.00016 2.91255 R3 2.06607 -0.00007 0.00057 -0.00053 0.00004 2.06611 R4 2.06926 0.00008 0.00190 -0.00053 0.00137 2.07063 R5 2.75030 0.00064 0.00230 -0.00002 0.00226 2.75255 R6 4.05166 -0.00026 0.00391 -0.00268 0.00111 4.05277 R7 2.04957 -0.00005 0.00046 -0.00064 -0.00018 2.04939 R8 2.81171 -0.00009 -0.00022 -0.00131 -0.00146 2.81025 R9 2.05091 -0.00012 0.00114 -0.00136 -0.00022 2.05069 R10 4.04274 -0.00036 0.01457 -0.00903 0.00566 4.04840 R11 2.89293 -0.00010 0.00139 -0.00191 -0.00045 2.89249 R12 2.08431 0.00011 -0.00051 0.00090 0.00039 2.08470 R13 2.06462 -0.00016 0.00090 -0.00118 -0.00029 2.06433 R14 2.89333 0.00011 0.00102 -0.00031 0.00077 2.89410 R15 2.06675 0.00009 -0.00064 0.00077 0.00013 2.06688 R16 2.06088 -0.00021 0.00083 -0.00154 -0.00071 2.06016 R17 2.06749 -0.00002 0.00005 -0.00017 -0.00012 2.06737 R18 2.05999 -0.00013 0.00025 -0.00082 -0.00057 2.05942 A1 1.98425 0.00002 0.00808 -0.00152 0.00618 1.99044 A2 1.90923 -0.00011 -0.00321 0.00093 -0.00227 1.90696 A3 1.85296 -0.00008 -0.00721 0.00060 -0.00651 1.84646 A4 1.94154 0.00014 0.00823 -0.00058 0.00771 1.94924 A5 1.94042 0.00003 -0.00371 0.00025 -0.00328 1.93714 A6 1.82691 -0.00002 -0.00385 0.00057 -0.00336 1.82354 A7 2.12698 -0.00005 0.00144 -0.00052 0.00066 2.12765 A8 2.01651 0.00018 0.00018 0.00184 0.00196 2.01847 A9 2.06307 -0.00018 -0.00009 -0.00195 -0.00189 2.06117 A10 2.03728 0.00022 -0.00154 0.00259 0.00117 2.03845 A11 1.75993 0.00004 -0.00359 0.00117 -0.00243 1.75750 A12 2.11508 -0.00006 -0.00315 0.00096 -0.00222 2.11285 A13 2.04558 0.00023 -0.00192 0.00389 0.00227 2.04786 A14 2.06476 -0.00018 0.00532 -0.00354 0.00211 2.06687 A15 1.99604 0.00016 -0.00554 0.00060 -0.00489 1.99115 A16 1.78044 0.00001 0.00403 -0.00359 0.00049 1.78093 A17 1.99020 -0.00003 -0.00111 -0.00122 -0.00232 1.98788 A18 1.80598 -0.00010 0.00371 -0.00404 -0.00034 1.80565 A19 1.92318 0.00006 -0.00146 0.00212 0.00065 1.92383 A20 1.92470 0.00004 0.00138 -0.00030 0.00107 1.92576 A21 1.97612 -0.00003 -0.00084 0.00094 0.00011 1.97623 A22 1.82910 0.00006 -0.00124 0.00233 0.00110 1.83020 A23 1.93410 0.00003 0.00100 -0.00108 -0.00007 1.93402 A24 1.91867 0.00001 -0.00456 0.00319 -0.00134 1.91733 A25 1.89920 -0.00008 0.00328 -0.00311 0.00017 1.89937 A26 1.93248 0.00002 -0.00007 0.00174 0.00169 1.93417 A27 1.92134 0.00000 -0.00062 -0.00027 -0.00091 1.92042 A28 1.85624 0.00002 0.00097 -0.00052 0.00046 1.85669 A29 1.96780 0.00005 0.00454 -0.00013 0.00418 1.97198 A30 1.90351 -0.00000 -0.00474 0.00240 -0.00225 1.90126 A31 1.89737 -0.00001 0.00330 -0.00222 0.00114 1.89851 A32 1.90531 -0.00002 -0.00378 0.00192 -0.00176 1.90355 A33 1.93035 -0.00004 0.00048 -0.00191 -0.00141 1.92894 A34 1.85601 0.00002 -0.00015 -0.00000 -0.00018 1.85583 D1 -0.17663 0.00001 0.03781 -0.00126 0.03662 -0.14001 D2 -1.59674 0.00010 0.03198 0.00126 0.03333 -1.56340 D3 2.60049 0.00004 0.03696 -0.00037 0.03666 2.63715 D4 2.00538 0.00012 0.05209 -0.00242 0.04963 2.05501 D5 0.58527 0.00021 0.04626 0.00010 0.04634 0.63161 D6 -1.50068 0.00015 0.05124 -0.00153 0.04966 -1.45102 D7 -2.31543 0.00000 0.04249 -0.00104 0.04150 -2.27393 D8 2.54765 0.00010 0.03665 0.00148 0.03821 2.58587 D9 0.46169 0.00003 0.04163 -0.00015 0.04154 0.50323 D10 0.69860 -0.00000 -0.03955 0.00288 -0.03666 0.66194 D11 -1.42083 -0.00001 -0.03449 -0.00116 -0.03561 -1.45644 D12 2.84558 -0.00003 -0.03357 -0.00124 -0.03480 2.81078 D13 -1.46602 0.00002 -0.04787 0.00326 -0.04461 -1.51063 D14 2.69773 0.00001 -0.04281 -0.00077 -0.04356 2.65417 D15 0.68096 -0.00001 -0.04189 -0.00086 -0.04275 0.63821 D16 2.78846 -0.00006 -0.04592 0.00277 -0.04318 2.74529 D17 0.66903 -0.00007 -0.04087 -0.00127 -0.04213 0.62690 D18 -1.34774 -0.00009 -0.03995 -0.00135 -0.04132 -1.38906 D19 -0.01891 0.00001 -0.00988 0.00055 -0.00923 -0.02814 D20 2.75797 -0.00005 -0.00591 0.00381 -0.00212 2.75585 D21 -2.80111 0.00006 -0.00933 0.00055 -0.00866 -2.80977 D22 -0.02423 -0.00000 -0.00535 0.00381 -0.00155 -0.02578 D23 -0.31058 -0.00004 -0.01735 -0.00124 -0.01862 -0.32920 D24 1.78038 -0.00006 -0.01383 -0.00488 -0.01877 1.76161 D25 -2.55517 -0.00002 -0.01400 -0.00335 -0.01742 -2.57258 D26 -3.08358 -0.00006 -0.01981 -0.00604 -0.02582 -3.10941 D27 -0.99262 -0.00009 -0.01629 -0.00969 -0.02598 -1.01860 D28 0.95501 -0.00005 -0.01646 -0.00816 -0.02462 0.93039 D29 1.10134 -0.00007 -0.02552 0.00146 -0.02394 1.07740 D30 -3.09088 -0.00009 -0.02199 -0.00219 -0.02410 -3.11498 D31 -1.14325 -0.00005 -0.02216 -0.00066 -0.02274 -1.16599 D32 0.82021 0.00003 0.01506 0.00237 0.01739 0.83760 D33 -1.32166 -0.00002 0.01753 -0.00129 0.01622 -1.30544 D34 2.93513 0.00000 0.01700 -0.00067 0.01632 2.95145 D35 -1.20253 0.00014 0.01012 0.00844 0.01855 -1.18398 D36 2.93878 0.00009 0.01259 0.00478 0.01738 2.95616 D37 0.91239 0.00011 0.01206 0.00540 0.01748 0.92987 D38 3.03765 0.00006 0.01128 0.00511 0.01638 3.05403 D39 0.89578 0.00001 0.01374 0.00145 0.01520 0.91098 D40 -1.13061 0.00003 0.01322 0.00207 0.01530 -1.11531 D41 -1.03079 -0.00007 0.01548 -0.00416 0.01136 -1.01944 D42 1.08762 -0.00005 0.00988 0.00015 0.01003 1.09765 D43 3.12392 -0.00006 0.00774 0.00018 0.00796 3.13188 D44 1.10305 -0.00003 0.01040 0.00036 0.01077 1.11382 D45 -3.06172 -0.00001 0.00481 0.00467 0.00944 -3.05228 D46 -1.02542 -0.00002 0.00266 0.00470 0.00737 -1.01805 D47 -3.13260 0.00001 0.01118 0.00060 0.01179 -3.12081 D48 -1.01419 0.00002 0.00559 0.00491 0.01047 -1.00372 D49 1.02211 0.00002 0.00344 0.00494 0.00840 1.03051 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.076465 0.001800 NO RMS Displacement 0.020213 0.001200 NO Predicted change in Energy=-2.648945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026945 0.065091 0.042285 2 6 0 0.128806 -0.013165 1.536718 3 6 0 1.405353 0.103259 2.228471 4 6 0 2.675074 0.270708 1.472632 5 6 0 2.580311 -0.142618 0.001905 6 6 0 1.340070 0.468925 -0.656343 7 1 0 1.428923 1.559222 -0.642240 8 1 0 1.282556 0.179700 -1.705489 9 1 0 2.564467 -1.233388 -0.077147 10 1 0 3.480238 0.190116 -0.515718 11 1 0 2.882085 1.351178 1.554682 12 1 0 3.497628 -0.213340 2.004081 13 1 0 1.381548 0.403035 3.271150 14 35 0 0.708183 -1.919947 2.329153 15 1 0 -0.763440 0.184765 2.120530 16 1 0 -0.360899 -0.881816 -0.342855 17 1 0 -0.767231 0.791027 -0.164909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499943 0.000000 3 C 2.584739 1.456588 0.000000 4 C 3.016746 2.562845 1.487120 0.000000 5 C 2.562118 2.895218 2.529541 1.530639 0.000000 6 C 1.541253 2.551291 2.908629 2.520726 1.531494 7 H 2.160219 2.985056 3.218907 2.772336 2.153341 8 H 2.155088 3.446772 3.936618 3.471000 2.168697 9 H 2.852951 3.166379 2.906208 2.162488 1.093746 10 H 3.500319 3.935215 3.441404 2.146699 1.090190 11 H 3.477526 3.072833 2.047445 1.103178 2.175686 12 H 3.996475 3.406973 2.127957 1.092399 2.203448 13 H 3.517773 2.179643 1.085179 2.219321 3.524590 14 Br 3.103905 2.144633 2.142322 3.066147 3.475607 15 H 2.226687 1.084489 2.173006 3.500077 3.971955 16 H 1.093338 2.127712 3.271351 3.720408 3.052210 17 H 1.095731 2.084500 3.304756 3.847302 3.479304 6 7 8 9 10 6 C 0.000000 7 H 1.094003 0.000000 8 H 1.089800 1.747857 0.000000 9 H 2.175428 3.067159 2.508308 0.000000 10 H 2.162829 2.469485 2.499094 1.748527 0.000000 11 H 2.836338 2.642239 3.815699 3.073065 2.447939 12 H 3.492621 3.797965 4.338425 2.498560 2.551954 13 H 3.928265 4.080887 4.982631 3.910022 4.334766 14 Br 3.875458 4.631766 4.584403 3.115675 4.497771 15 H 3.495215 3.785299 4.338726 4.232719 4.995862 16 H 2.194554 3.041670 2.384225 2.958373 3.991648 17 H 2.187687 2.375091 2.636045 3.899509 4.304085 11 12 13 14 15 11 H 0.000000 12 H 1.740279 0.000000 13 H 2.469180 2.542277 0.000000 14 Br 4.003238 3.286211 2.595578 0.000000 15 H 3.869180 4.281209 2.443879 2.576628 0.000000 16 H 4.370795 4.565435 4.212837 3.059457 2.714388 17 H 4.072869 4.888997 4.071154 3.968195 2.364487 16 17 16 H 0.000000 17 H 1.730657 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178093 -1.510614 0.090035 2 6 0 -0.098559 -0.831762 0.879717 3 6 0 -0.060705 0.614725 1.046725 4 6 0 -1.079897 1.487915 0.406170 5 6 0 -1.830149 0.820698 -0.749165 6 6 0 -2.320845 -0.573055 -0.346498 7 1 0 -3.034874 -0.476502 0.476716 8 1 0 -2.862623 -1.039689 -1.168930 9 1 0 -1.183495 0.765845 -1.629569 10 1 0 -2.676665 1.448494 -1.028087 11 1 0 -1.774459 1.719716 1.231309 12 1 0 -0.636969 2.448808 0.134444 13 1 0 0.493824 1.004107 1.894364 14 35 0 1.511896 -0.004386 -0.269774 15 1 0 0.453028 -1.422024 1.603221 16 1 0 -0.730342 -2.026441 -0.763680 17 1 0 -1.554303 -2.316233 0.730403 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2233916 1.2720744 1.1245099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.3538208983 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.40D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001175 0.000967 0.000869 Ang= -0.20 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57342475 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046366 -0.000017874 0.000136413 2 6 0.000193773 -0.000174984 0.000193456 3 6 -0.000540150 -0.000970966 0.000031504 4 6 0.000335622 -0.000167967 0.000071617 5 6 0.000002161 0.000121690 0.000067083 6 6 -0.000003600 0.000035947 -0.000040634 7 1 0.000039395 -0.000086266 -0.000000483 8 1 0.000025667 -0.000014639 -0.000026756 9 1 -0.000027929 0.000049413 -0.000036800 10 1 0.000018004 -0.000034092 -0.000005649 11 1 -0.000154618 0.000143420 -0.000127344 12 1 -0.000071549 0.000073462 -0.000038491 13 1 0.000099943 0.000059221 -0.000066858 14 35 0.000143574 0.000874159 -0.000065824 15 1 -0.000076131 0.000019459 -0.000154046 16 1 -0.000027323 0.000043584 -0.000006062 17 1 -0.000003206 0.000046432 0.000068874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970966 RMS 0.000219910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596413 RMS 0.000089909 Search for a local minimum. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.89D-05 DEPred=-2.65D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.7364D+00 5.9363D-01 Trust test= 1.47D+00 RLast= 1.98D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00654 0.01175 0.01979 0.02017 Eigenvalues --- 0.03101 0.03140 0.03449 0.04409 0.04759 Eigenvalues --- 0.04855 0.05196 0.05650 0.06724 0.08055 Eigenvalues --- 0.08330 0.08418 0.08553 0.08891 0.09389 Eigenvalues --- 0.11810 0.12175 0.12411 0.14837 0.15368 Eigenvalues --- 0.16217 0.18965 0.21012 0.22482 0.27931 Eigenvalues --- 0.28341 0.28688 0.30085 0.30835 0.31882 Eigenvalues --- 0.31921 0.31966 0.32001 0.32028 0.32085 Eigenvalues --- 0.32102 0.32163 0.32531 0.36715 0.40384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.25278865D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30429 -0.12581 -0.35687 0.22931 -0.05092 Iteration 1 RMS(Cart)= 0.00672683 RMS(Int)= 0.00003227 Iteration 2 RMS(Cart)= 0.00003173 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83448 -0.00012 0.00010 -0.00066 -0.00054 2.83394 R2 2.91255 0.00003 0.00036 0.00000 0.00037 2.91292 R3 2.06611 -0.00003 0.00024 -0.00027 -0.00003 2.06608 R4 2.07063 0.00002 0.00061 -0.00018 0.00043 2.07106 R5 2.75255 -0.00013 0.00217 -0.00182 0.00035 2.75290 R6 4.05277 -0.00032 -0.00122 -0.00102 -0.00224 4.05053 R7 2.04939 -0.00002 0.00022 -0.00021 0.00000 2.04939 R8 2.81025 0.00018 0.00052 -0.00003 0.00048 2.81073 R9 2.05069 -0.00005 0.00041 -0.00050 -0.00009 2.05060 R10 4.04840 -0.00060 -0.00065 -0.00423 -0.00488 4.04352 R11 2.89249 -0.00007 0.00072 -0.00098 -0.00028 2.89220 R12 2.08470 0.00010 0.00011 0.00028 0.00040 2.08510 R13 2.06433 -0.00011 -0.00004 -0.00031 -0.00035 2.06398 R14 2.89410 -0.00006 0.00127 -0.00113 0.00014 2.89424 R15 2.06688 -0.00005 0.00005 -0.00016 -0.00012 2.06676 R16 2.06016 0.00001 -0.00005 0.00003 -0.00002 2.06014 R17 2.06737 -0.00008 0.00013 -0.00039 -0.00026 2.06711 R18 2.05942 0.00003 -0.00009 0.00015 0.00007 2.05949 A1 1.99044 0.00007 0.00233 0.00012 0.00244 1.99288 A2 1.90696 0.00000 -0.00083 0.00027 -0.00058 1.90639 A3 1.84646 -0.00008 -0.00271 0.00024 -0.00247 1.84399 A4 1.94924 -0.00002 0.00262 -0.00095 0.00166 1.95090 A5 1.93714 0.00001 -0.00092 0.00010 -0.00081 1.93634 A6 1.82354 0.00001 -0.00105 0.00031 -0.00075 1.82280 A7 2.12765 -0.00001 0.00028 -0.00020 0.00007 2.12772 A8 2.01847 0.00016 0.00073 0.00028 0.00102 2.01949 A9 2.06117 -0.00016 -0.00074 -0.00063 -0.00136 2.05981 A10 2.03845 0.00017 0.00037 0.00093 0.00130 2.03975 A11 1.75750 0.00003 -0.00009 0.00075 0.00066 1.75816 A12 2.11285 -0.00004 -0.00149 0.00029 -0.00126 2.11160 A13 2.04786 0.00011 0.00095 -0.00051 0.00046 2.04832 A14 2.06687 -0.00010 0.00059 -0.00099 -0.00042 2.06645 A15 1.99115 0.00011 -0.00003 0.00106 0.00102 1.99216 A16 1.78093 -0.00003 0.00042 0.00126 0.00167 1.78260 A17 1.98788 0.00005 -0.00022 -0.00028 -0.00057 1.98731 A18 1.80565 -0.00002 -0.00133 0.00006 -0.00124 1.80440 A19 1.92383 -0.00003 0.00072 0.00013 0.00088 1.92471 A20 1.92576 -0.00009 -0.00093 -0.00064 -0.00157 1.92420 A21 1.97623 0.00002 0.00081 0.00010 0.00096 1.97719 A22 1.83020 0.00006 0.00077 0.00069 0.00145 1.83165 A23 1.93402 -0.00005 0.00005 -0.00019 -0.00023 1.93379 A24 1.91733 0.00002 -0.00171 0.00162 -0.00007 1.91727 A25 1.89937 0.00004 0.00150 -0.00115 0.00038 1.89975 A26 1.93417 0.00001 -0.00024 0.00018 -0.00003 1.93414 A27 1.92042 -0.00000 0.00055 -0.00054 0.00002 1.92045 A28 1.85669 -0.00002 -0.00011 0.00006 -0.00006 1.85664 A29 1.97198 -0.00000 0.00117 0.00004 0.00117 1.97315 A30 1.90126 0.00000 -0.00105 0.00065 -0.00040 1.90086 A31 1.89851 0.00004 0.00056 0.00001 0.00059 1.89909 A32 1.90355 -0.00003 -0.00082 -0.00039 -0.00120 1.90235 A33 1.92894 -0.00001 0.00031 -0.00047 -0.00015 1.92880 A34 1.85583 0.00000 -0.00027 0.00018 -0.00009 1.85574 D1 -0.14001 -0.00002 0.01023 -0.00069 0.00954 -0.13047 D2 -1.56340 0.00004 0.00992 0.00059 0.01052 -1.55289 D3 2.63715 -0.00000 0.01003 -0.00019 0.00984 2.64699 D4 2.05501 0.00000 0.01479 -0.00165 0.01313 2.06813 D5 0.63161 0.00006 0.01448 -0.00037 0.01410 0.64572 D6 -1.45102 0.00002 0.01458 -0.00115 0.01343 -1.43759 D7 -2.27393 -0.00002 0.01186 -0.00106 0.01080 -2.26313 D8 2.58587 0.00004 0.01155 0.00022 0.01178 2.59764 D9 0.50323 -0.00000 0.01165 -0.00056 0.01111 0.51434 D10 0.66194 0.00001 -0.01155 -0.00024 -0.01179 0.65016 D11 -1.45644 0.00005 -0.01053 -0.00023 -0.01075 -1.46719 D12 2.81078 0.00002 -0.00994 -0.00081 -0.01075 2.80003 D13 -1.51063 -0.00003 -0.01437 0.00008 -0.01430 -1.52493 D14 2.65417 0.00001 -0.01335 0.00009 -0.01326 2.64091 D15 0.63821 -0.00002 -0.01276 -0.00049 -0.01326 0.62495 D16 2.74529 -0.00004 -0.01411 0.00022 -0.01389 2.73139 D17 0.62690 -0.00000 -0.01309 0.00023 -0.01286 0.61404 D18 -1.38906 -0.00003 -0.01250 -0.00035 -0.01285 -1.40191 D19 -0.02814 0.00004 -0.00080 0.00199 0.00121 -0.02693 D20 2.75585 -0.00009 -0.00066 -0.00197 -0.00259 2.75326 D21 -2.80977 0.00009 -0.00038 0.00180 0.00143 -2.80834 D22 -0.02578 -0.00005 -0.00023 -0.00217 -0.00237 -0.02815 D23 -0.32920 -0.00005 -0.00750 -0.00207 -0.00956 -0.33875 D24 1.76161 -0.00014 -0.00960 -0.00297 -0.01256 1.74905 D25 -2.57258 -0.00009 -0.00908 -0.00210 -0.01117 -2.58375 D26 -3.10941 0.00005 -0.00776 0.00184 -0.00589 -3.11530 D27 -1.01860 -0.00005 -0.00986 0.00094 -0.00890 -1.02749 D28 0.93039 0.00000 -0.00934 0.00181 -0.00750 0.92289 D29 1.07740 0.00008 -0.00874 -0.00006 -0.00880 1.06860 D30 -3.11498 -0.00001 -0.01083 -0.00095 -0.01180 -3.12678 D31 -1.16599 0.00004 -0.01032 -0.00008 -0.01041 -1.17640 D32 0.83760 0.00000 0.00593 0.00102 0.00694 0.84455 D33 -1.30544 0.00001 0.00738 -0.00019 0.00719 -1.29826 D34 2.95145 -0.00000 0.00760 -0.00052 0.00707 2.95853 D35 -1.18398 0.00006 0.00835 0.00155 0.00991 -1.17407 D36 2.95616 0.00007 0.00980 0.00034 0.01015 2.96631 D37 0.92987 0.00005 0.01003 0.00001 0.01004 0.93991 D38 3.05403 0.00003 0.00749 0.00105 0.00853 3.06256 D39 0.91098 0.00003 0.00894 -0.00016 0.00877 0.91976 D40 -1.11531 0.00002 0.00916 -0.00049 0.00866 -1.10664 D41 -1.01944 0.00005 0.00420 0.00017 0.00438 -1.01506 D42 1.09765 0.00003 0.00305 0.00075 0.00380 1.10146 D43 3.13188 0.00001 0.00242 0.00047 0.00290 3.13478 D44 1.11382 0.00004 0.00188 0.00223 0.00411 1.11793 D45 -3.05228 0.00003 0.00074 0.00281 0.00353 -3.04874 D46 -1.01805 0.00000 0.00011 0.00253 0.00263 -1.01542 D47 -3.12081 0.00003 0.00194 0.00208 0.00404 -3.11677 D48 -1.00372 0.00001 0.00079 0.00266 0.00346 -1.00026 D49 1.03051 -0.00001 0.00016 0.00239 0.00256 1.03307 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.024199 0.001800 NO RMS Displacement 0.006725 0.001200 NO Predicted change in Energy=-6.073425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027003 0.069254 0.043460 2 6 0 0.129058 -0.015870 1.537217 3 6 0 1.405587 0.099212 2.229616 4 6 0 2.674155 0.273638 1.472919 5 6 0 2.581121 -0.144221 0.003519 6 6 0 1.341373 0.465253 -0.657739 7 1 0 1.433052 1.555241 -0.649687 8 1 0 1.283429 0.170421 -1.705336 9 1 0 2.565304 -1.235175 -0.072074 10 1 0 3.481482 0.186776 -0.514440 11 1 0 2.870854 1.356593 1.550247 12 1 0 3.500942 -0.201554 2.005407 13 1 0 1.381980 0.396392 3.272994 14 35 0 0.712716 -1.923125 2.322128 15 1 0 -0.764277 0.177923 2.120755 16 1 0 -0.372097 -0.871837 -0.344384 17 1 0 -0.761065 0.803832 -0.157699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499657 0.000000 3 C 2.584699 1.456773 0.000000 4 C 3.015383 2.562316 1.487373 0.000000 5 C 2.563335 2.895050 2.529159 1.530489 0.000000 6 C 1.541449 2.553237 2.911173 2.520461 1.531566 7 H 2.159996 2.991879 3.226633 2.772778 2.152420 8 H 2.155720 3.446944 3.937491 3.470745 2.168684 9 H 2.856196 3.164146 2.902294 2.162259 1.093684 10 H 3.501213 3.935621 3.441925 2.146839 1.090179 11 H 3.466286 3.066149 2.046840 1.103387 2.174570 12 H 3.998853 3.409294 2.128672 1.092213 2.203841 13 H 3.517510 2.180068 1.085132 2.219247 3.524155 14 Br 3.103563 2.143447 2.139738 3.064990 3.468628 15 H 2.225553 1.084491 2.174019 3.500238 3.972173 16 H 1.093323 2.127030 3.275450 3.727513 3.061366 17 H 1.095957 2.082539 3.300021 3.839368 3.477787 6 7 8 9 10 6 C 0.000000 7 H 1.093866 0.000000 8 H 1.089836 1.747715 0.000000 9 H 2.175423 3.066277 2.507279 0.000000 10 H 2.162903 2.467196 2.499988 1.748432 0.000000 11 H 2.830017 2.635611 3.811265 3.072873 2.450361 12 H 3.492952 3.796317 4.338818 2.501943 2.549668 13 H 3.931546 4.090595 4.984431 3.905348 4.335494 14 Br 3.870292 4.631371 4.574835 3.104442 4.490419 15 H 3.498050 3.794813 4.339600 4.229830 4.997080 16 H 2.195901 3.040145 2.383120 2.972288 3.999957 17 H 2.187446 2.370826 2.641278 3.902514 4.302003 11 12 13 14 15 11 H 0.000000 12 H 1.741265 0.000000 13 H 2.471152 2.540535 0.000000 14 Br 4.001238 3.292161 2.594652 0.000000 15 H 3.863796 4.283621 2.445773 2.576134 0.000000 16 H 4.367180 4.579436 4.215521 3.064688 2.707898 17 H 4.051352 4.884110 4.065501 3.969618 2.362863 16 17 16 H 0.000000 17 H 1.730322 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179480 -1.510269 0.093340 2 6 0 -0.097501 -0.832813 0.880325 3 6 0 -0.057922 0.613736 1.048003 4 6 0 -1.079933 1.486680 0.411027 5 6 0 -1.824588 0.822924 -0.749711 6 6 0 -2.317895 -0.571646 -0.352825 7 1 0 -3.038654 -0.475174 0.464331 8 1 0 -2.853240 -1.037125 -1.180156 9 1 0 -1.173414 0.769843 -1.626808 10 1 0 -2.669384 1.451667 -1.031657 11 1 0 -1.778132 1.706840 1.236564 12 1 0 -0.642071 2.451940 0.147437 13 1 0 0.496999 1.002532 1.895595 14 35 0 1.509713 -0.004340 -0.270701 15 1 0 0.454911 -1.425132 1.601520 16 1 0 -0.732399 -2.036982 -0.754037 17 1 0 -1.560649 -2.308175 0.740778 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2193797 1.2743207 1.1269291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.5761389042 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.40D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000507 0.000114 0.000186 Ang= -0.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57343400 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060561 0.000017126 0.000148577 2 6 0.000295774 0.000017437 0.000089525 3 6 -0.000543608 -0.000626277 -0.000050633 4 6 0.000155225 0.000000415 0.000016056 5 6 -0.000036780 0.000003840 0.000043634 6 6 0.000061582 0.000033312 -0.000012892 7 1 -0.000008569 -0.000021388 -0.000021651 8 1 0.000003209 -0.000018844 0.000017215 9 1 0.000024397 0.000013618 -0.000032983 10 1 -0.000001399 0.000001751 -0.000011988 11 1 -0.000043700 0.000026117 -0.000037715 12 1 -0.000055580 0.000000057 -0.000028255 13 1 0.000050821 0.000029961 -0.000028059 14 35 0.000160923 0.000488317 0.000017063 15 1 -0.000011440 0.000013912 -0.000069125 16 1 0.000001144 0.000021402 -0.000044406 17 1 0.000008564 -0.000000756 0.000005636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626277 RMS 0.000149046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415212 RMS 0.000059209 Search for a local minimum. Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -9.25D-06 DEPred=-6.07D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 1.7364D+00 1.9951D-01 Trust test= 1.52D+00 RLast= 6.65D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00624 0.01117 0.01937 0.01997 Eigenvalues --- 0.03010 0.03114 0.03433 0.04404 0.04758 Eigenvalues --- 0.04835 0.05155 0.05667 0.06629 0.08053 Eigenvalues --- 0.08215 0.08416 0.08598 0.08859 0.09235 Eigenvalues --- 0.11086 0.11928 0.12233 0.13669 0.14837 Eigenvalues --- 0.16210 0.18982 0.21125 0.22439 0.27919 Eigenvalues --- 0.28342 0.28671 0.29890 0.30869 0.31885 Eigenvalues --- 0.31924 0.31974 0.31987 0.32021 0.32099 Eigenvalues --- 0.32120 0.32165 0.32460 0.36709 0.40885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-4.44523081D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99937 -1.23301 0.18029 0.12366 -0.07331 RFO-DIIS coefs: 0.00300 Iteration 1 RMS(Cart)= 0.00227670 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83394 -0.00007 -0.00048 0.00013 -0.00036 2.83358 R2 2.91292 0.00001 0.00025 0.00001 0.00025 2.91317 R3 2.06608 -0.00000 -0.00011 0.00012 0.00001 2.06609 R4 2.07106 -0.00001 0.00006 0.00002 0.00008 2.07114 R5 2.75290 -0.00025 -0.00092 0.00009 -0.00084 2.75207 R6 4.05053 -0.00010 -0.00151 0.00037 -0.00113 4.04940 R7 2.04939 -0.00003 -0.00006 0.00001 -0.00006 2.04933 R8 2.81073 0.00010 0.00037 0.00030 0.00068 2.81141 R9 2.05060 -0.00002 -0.00021 0.00020 -0.00002 2.05058 R10 4.04352 -0.00042 -0.00458 -0.00230 -0.00688 4.03663 R11 2.89220 -0.00003 -0.00045 0.00032 -0.00012 2.89208 R12 2.08510 0.00002 0.00029 -0.00020 0.00009 2.08519 R13 2.06398 -0.00006 -0.00027 -0.00004 -0.00031 2.06367 R14 2.89424 -0.00004 -0.00038 0.00039 0.00000 2.89424 R15 2.06676 -0.00001 -0.00018 0.00016 -0.00002 2.06675 R16 2.06014 0.00001 0.00008 -0.00003 0.00005 2.06019 R17 2.06711 -0.00002 -0.00031 0.00023 -0.00008 2.06702 R18 2.05949 -0.00001 0.00016 -0.00020 -0.00004 2.05945 A1 1.99288 -0.00000 0.00105 -0.00015 0.00089 1.99377 A2 1.90639 0.00004 0.00005 0.00029 0.00034 1.90673 A3 1.84399 -0.00001 -0.00087 0.00022 -0.00065 1.84334 A4 1.95090 -0.00003 -0.00005 0.00001 -0.00004 1.95086 A5 1.93634 0.00001 -0.00023 -0.00011 -0.00034 1.93600 A6 1.82280 -0.00000 -0.00010 -0.00025 -0.00035 1.82245 A7 2.12772 0.00007 -0.00006 0.00042 0.00037 2.12808 A8 2.01949 0.00009 0.00056 0.00033 0.00088 2.02037 A9 2.05981 -0.00009 -0.00089 -0.00003 -0.00093 2.05889 A10 2.03975 0.00003 0.00107 -0.00029 0.00078 2.04054 A11 1.75816 0.00002 0.00063 0.00026 0.00089 1.75905 A12 2.11160 -0.00005 -0.00027 -0.00035 -0.00062 2.11097 A13 2.04832 0.00007 0.00001 0.00035 0.00031 2.04863 A14 2.06645 -0.00004 -0.00076 -0.00024 -0.00103 2.06542 A15 1.99216 0.00000 0.00106 0.00001 0.00107 1.99324 A16 1.78260 -0.00003 0.00106 0.00001 0.00107 1.78367 A17 1.98731 0.00003 -0.00002 -0.00005 -0.00005 1.98727 A18 1.80440 -0.00000 -0.00068 0.00015 -0.00054 1.80386 A19 1.92471 -0.00002 0.00047 -0.00032 0.00015 1.92486 A20 1.92420 -0.00004 -0.00130 0.00050 -0.00080 1.92340 A21 1.97719 0.00000 0.00060 -0.00039 0.00019 1.97738 A22 1.83165 0.00003 0.00085 0.00020 0.00106 1.83270 A23 1.93379 -0.00005 0.00010 -0.00003 0.00009 1.93388 A24 1.91727 0.00002 0.00068 -0.00024 0.00043 1.91770 A25 1.89975 0.00003 -0.00029 0.00028 -0.00002 1.89973 A26 1.93414 0.00003 -0.00011 0.00030 0.00018 1.93432 A27 1.92045 -0.00001 -0.00022 -0.00015 -0.00037 1.92007 A28 1.85664 -0.00002 -0.00016 -0.00016 -0.00032 1.85632 A29 1.97315 -0.00001 0.00059 -0.00009 0.00049 1.97364 A30 1.90086 -0.00001 0.00023 -0.00031 -0.00008 1.90078 A31 1.89909 0.00002 0.00013 -0.00031 -0.00018 1.89892 A32 1.90235 0.00002 -0.00070 0.00076 0.00006 1.90241 A33 1.92880 -0.00001 -0.00024 -0.00005 -0.00028 1.92852 A34 1.85574 -0.00000 -0.00004 -0.00000 -0.00005 1.85569 D1 -0.13047 -0.00002 0.00229 -0.00045 0.00184 -0.12863 D2 -1.55289 0.00003 0.00349 0.00046 0.00395 -1.54894 D3 2.64699 0.00000 0.00288 -0.00018 0.00269 2.64968 D4 2.06813 -0.00002 0.00305 -0.00032 0.00274 2.07087 D5 0.64572 0.00002 0.00426 0.00059 0.00485 0.65056 D6 -1.43759 -0.00001 0.00365 -0.00005 0.00359 -1.43400 D7 -2.26313 -0.00002 0.00255 -0.00037 0.00217 -2.26095 D8 2.59764 0.00003 0.00376 0.00053 0.00428 2.60193 D9 0.51434 0.00000 0.00314 -0.00011 0.00303 0.51737 D10 0.65016 0.00001 -0.00419 0.00014 -0.00405 0.64610 D11 -1.46719 0.00001 -0.00385 -0.00055 -0.00440 -1.47160 D12 2.80003 0.00001 -0.00399 -0.00021 -0.00421 2.79583 D13 -1.52493 -0.00001 -0.00506 -0.00014 -0.00520 -1.53013 D14 2.64091 -0.00002 -0.00472 -0.00083 -0.00554 2.63536 D15 0.62495 -0.00002 -0.00486 -0.00049 -0.00535 0.61960 D16 2.73139 0.00000 -0.00476 0.00024 -0.00452 2.72687 D17 0.61404 -0.00000 -0.00442 -0.00045 -0.00487 0.60917 D18 -1.40191 -0.00000 -0.00456 -0.00011 -0.00468 -1.40659 D19 -0.02693 0.00003 0.00176 0.00072 0.00247 -0.02446 D20 2.75326 -0.00005 -0.00172 -0.00008 -0.00181 2.75145 D21 -2.80834 0.00004 0.00156 0.00041 0.00196 -2.80638 D22 -0.02815 -0.00004 -0.00192 -0.00039 -0.00232 -0.03047 D23 -0.33875 -0.00004 -0.00369 -0.00069 -0.00438 -0.34313 D24 1.74905 -0.00007 -0.00573 -0.00000 -0.00572 1.74333 D25 -2.58375 -0.00005 -0.00489 0.00017 -0.00472 -2.58848 D26 -3.11530 0.00001 -0.00031 0.00000 -0.00032 -3.11562 D27 -1.02749 -0.00002 -0.00235 0.00069 -0.00167 -1.02916 D28 0.92289 0.00000 -0.00152 0.00086 -0.00067 0.92222 D29 1.06860 0.00009 -0.00210 0.00018 -0.00193 1.06668 D30 -3.12678 0.00005 -0.00414 0.00087 -0.00327 -3.13005 D31 -1.17640 0.00008 -0.00331 0.00104 -0.00227 -1.17867 D32 0.84455 0.00001 0.00163 0.00044 0.00206 0.84661 D33 -1.29826 0.00000 0.00125 0.00024 0.00148 -1.29677 D34 2.95853 -0.00000 0.00124 0.00041 0.00164 2.96017 D35 -1.17407 0.00003 0.00338 -0.00007 0.00331 -1.17076 D36 2.96631 0.00001 0.00300 -0.00026 0.00273 2.96904 D37 0.93991 0.00001 0.00299 -0.00009 0.00289 0.94280 D38 3.06256 0.00001 0.00280 -0.00040 0.00239 3.06495 D39 0.91976 0.00000 0.00242 -0.00060 0.00182 0.92157 D40 -1.10664 -0.00001 0.00240 -0.00043 0.00197 -1.10467 D41 -1.01506 0.00002 0.00265 -0.00018 0.00247 -1.01259 D42 1.10146 0.00001 0.00284 -0.00010 0.00273 1.10419 D43 3.13478 0.00001 0.00224 0.00032 0.00255 3.13733 D44 1.11793 0.00003 0.00349 -0.00030 0.00320 1.12113 D45 -3.04874 0.00002 0.00368 -0.00022 0.00346 -3.04528 D46 -1.01542 0.00002 0.00308 0.00020 0.00328 -1.01214 D47 -3.11677 0.00002 0.00309 -0.00040 0.00268 -3.11409 D48 -1.00026 0.00000 0.00327 -0.00032 0.00294 -0.99732 D49 1.03307 0.00001 0.00267 0.00009 0.00276 1.03583 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008419 0.001800 NO RMS Displacement 0.002277 0.001200 NO Predicted change in Energy=-1.984925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027029 0.070766 0.044085 2 6 0 0.129181 -0.016431 1.537526 3 6 0 1.405263 0.096479 2.230176 4 6 0 2.673654 0.273929 1.473180 5 6 0 2.581521 -0.144536 0.003964 6 6 0 1.341798 0.463985 -0.658224 7 1 0 1.434116 1.553893 -0.653144 8 1 0 1.283438 0.166408 -1.704999 9 1 0 2.566864 -1.235491 -0.071713 10 1 0 3.481788 0.187113 -0.513800 11 1 0 2.866398 1.357725 1.549337 12 1 0 3.501695 -0.198633 2.005719 13 1 0 1.382131 0.393895 3.273488 14 35 0 0.714862 -1.922919 2.321161 15 1 0 -0.764593 0.176749 2.120540 16 1 0 -0.375572 -0.868295 -0.345077 17 1 0 -0.758955 0.808115 -0.155314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499468 0.000000 3 C 2.584412 1.456331 0.000000 4 C 3.014666 2.561795 1.487732 0.000000 5 C 2.563863 2.895202 2.529366 1.530424 0.000000 6 C 1.541583 2.553930 2.912378 2.520484 1.531568 7 H 2.160021 2.994630 3.230854 2.774169 2.152437 8 H 2.155692 3.446696 3.937682 3.470602 2.168469 9 H 2.858405 3.165131 2.902095 2.162509 1.093675 10 H 3.501447 3.935650 3.442321 2.146789 1.090207 11 H 3.461801 3.062810 2.046754 1.103434 2.173965 12 H 3.999236 3.409730 2.128967 1.092047 2.203786 13 H 3.517066 2.179865 1.085122 2.218904 3.523951 14 Br 3.103702 2.142849 2.136094 3.063017 3.466477 15 H 2.224762 1.084461 2.174106 3.500008 3.972354 16 H 1.093329 2.127120 3.276292 3.729411 3.064319 17 H 1.095999 2.081915 3.298610 3.836685 3.477310 6 7 8 9 10 6 C 0.000000 7 H 1.093822 0.000000 8 H 1.089815 1.747632 0.000000 9 H 2.175546 3.066243 2.506018 0.000000 10 H 2.162654 2.465859 2.500425 1.748237 0.000000 11 H 2.827809 2.634546 3.809948 3.072832 2.450626 12 H 3.492966 3.796812 4.338588 2.502940 2.548955 13 H 3.932543 4.094720 4.984659 3.904979 4.335304 14 Br 3.868733 4.631634 4.571491 3.102952 4.488331 15 H 3.498702 3.797916 4.339273 4.230721 4.997159 16 H 2.195994 3.039222 2.381663 2.977833 4.002697 17 H 2.187351 2.369299 2.642855 3.904406 4.300936 11 12 13 14 15 11 H 0.000000 12 H 1.741878 0.000000 13 H 2.470773 2.539859 0.000000 14 Br 3.998431 3.292279 2.592258 0.000000 15 H 3.860709 4.284310 2.446397 2.576362 0.000000 16 H 4.365128 4.583436 4.216236 3.067589 2.706053 17 H 4.043648 4.882289 4.063559 3.970342 2.361815 16 17 16 H 0.000000 17 H 1.730128 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180834 -1.509855 0.093569 2 6 0 -0.097295 -0.834203 0.879599 3 6 0 -0.054854 0.611796 1.047485 4 6 0 -1.078203 1.486021 0.413581 5 6 0 -1.823042 0.825056 -0.748544 6 6 0 -2.317569 -0.569900 -0.354534 7 1 0 -3.040560 -0.474322 0.460693 8 1 0 -2.850755 -1.034109 -1.183944 9 1 0 -1.172236 0.773458 -1.625992 10 1 0 -2.667556 1.454792 -1.029223 11 1 0 -1.776498 1.701739 1.240270 12 1 0 -0.641555 2.452412 0.152827 13 1 0 0.499971 0.999612 1.895576 14 35 0 1.508697 -0.004384 -0.271049 15 1 0 0.454725 -1.428383 1.599515 16 1 0 -0.735313 -2.039710 -0.752677 17 1 0 -1.563852 -2.305544 0.742716 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2197470 1.2753855 1.1278479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.7413968177 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.39D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000603 -0.000120 0.000274 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57343722 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011777 0.000009974 0.000073387 2 6 -0.000002152 0.000151753 -0.000135238 3 6 -0.000150351 -0.000215241 0.000065770 4 6 0.000045894 0.000100676 -0.000029298 5 6 -0.000006428 -0.000005308 0.000004819 6 6 0.000036191 -0.000000454 -0.000010191 7 1 0.000001175 -0.000013728 0.000002218 8 1 0.000006412 -0.000003691 -0.000001558 9 1 0.000000881 0.000007075 -0.000000615 10 1 -0.000005949 0.000003077 0.000000558 11 1 0.000022654 -0.000043227 0.000001635 12 1 0.000001222 -0.000025097 -0.000007233 13 1 0.000002201 0.000030149 -0.000023545 14 35 0.000086419 0.000036692 0.000040238 15 1 -0.000002973 -0.000025133 0.000011824 16 1 -0.000014202 0.000000224 0.000001030 17 1 -0.000009218 -0.000007741 0.000006200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215241 RMS 0.000054467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097316 RMS 0.000020641 Search for a local minimum. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.21D-06 DEPred=-1.98D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.7364D+00 7.4157D-02 Trust test= 1.62D+00 RLast= 2.47D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00670 0.01116 0.01728 0.01994 Eigenvalues --- 0.02872 0.03146 0.03490 0.04365 0.04754 Eigenvalues --- 0.04858 0.05116 0.05658 0.06061 0.07360 Eigenvalues --- 0.08063 0.08411 0.08555 0.08599 0.08929 Eigenvalues --- 0.11219 0.12082 0.12254 0.13755 0.14830 Eigenvalues --- 0.16196 0.18978 0.21319 0.21923 0.27900 Eigenvalues --- 0.28351 0.28700 0.29706 0.30907 0.31889 Eigenvalues --- 0.31924 0.31979 0.31990 0.32024 0.32101 Eigenvalues --- 0.32150 0.32227 0.32590 0.36709 0.39454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-6.72778882D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39798 -0.39358 -0.09045 0.13252 -0.00323 RFO-DIIS coefs: -0.06698 0.02373 Iteration 1 RMS(Cart)= 0.00075835 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83358 -0.00007 -0.00026 -0.00017 -0.00044 2.83314 R2 2.91317 0.00003 0.00010 0.00011 0.00021 2.91338 R3 2.06609 0.00001 -0.00000 0.00004 0.00003 2.06612 R4 2.07114 -0.00000 0.00003 0.00001 0.00004 2.07118 R5 2.75207 -0.00002 -0.00068 0.00043 -0.00025 2.75181 R6 4.04940 0.00006 0.00012 0.00071 0.00082 4.05021 R7 2.04933 0.00000 -0.00003 0.00004 0.00001 2.04934 R8 2.81141 0.00008 0.00016 0.00029 0.00046 2.81187 R9 2.05058 -0.00001 -0.00000 -0.00005 -0.00005 2.05053 R10 4.03663 -0.00010 -0.00154 -0.00097 -0.00250 4.03414 R11 2.89208 -0.00001 -0.00009 0.00006 -0.00001 2.89207 R12 2.08519 -0.00004 -0.00004 -0.00012 -0.00016 2.08503 R13 2.06367 0.00001 -0.00004 0.00002 -0.00002 2.06365 R14 2.89424 -0.00001 -0.00021 0.00017 -0.00004 2.89421 R15 2.06675 -0.00001 -0.00007 0.00004 -0.00003 2.06671 R16 2.06019 -0.00000 0.00011 -0.00012 -0.00001 2.06019 R17 2.06702 -0.00001 -0.00006 -0.00001 -0.00007 2.06696 R18 2.05945 0.00000 0.00003 -0.00004 -0.00001 2.05944 A1 1.99377 -0.00001 0.00038 -0.00010 0.00024 1.99401 A2 1.90673 -0.00000 0.00011 -0.00011 0.00000 1.90673 A3 1.84334 -0.00000 -0.00013 -0.00017 -0.00029 1.84305 A4 1.95086 0.00000 -0.00007 0.00026 0.00020 1.95106 A5 1.93600 0.00002 -0.00017 0.00020 0.00004 1.93604 A6 1.82245 -0.00001 -0.00016 -0.00010 -0.00027 1.82218 A7 2.12808 0.00004 0.00019 0.00012 0.00027 2.12836 A8 2.02037 0.00002 0.00017 0.00013 0.00030 2.02067 A9 2.05889 -0.00001 -0.00018 0.00006 -0.00011 2.05878 A10 2.04054 -0.00003 0.00009 0.00015 0.00026 2.04079 A11 1.75905 0.00001 0.00012 -0.00039 -0.00027 1.75878 A12 2.11097 -0.00003 -0.00012 -0.00005 -0.00018 2.11079 A13 2.04863 0.00002 -0.00027 0.00015 -0.00010 2.04854 A14 2.06542 0.00000 -0.00015 -0.00018 -0.00030 2.06512 A15 1.99324 -0.00002 0.00007 -0.00015 -0.00007 1.99316 A16 1.78367 -0.00000 0.00063 -0.00001 0.00062 1.78429 A17 1.98727 -0.00001 -0.00001 -0.00011 -0.00011 1.98716 A18 1.80386 0.00002 0.00037 0.00004 0.00041 1.80427 A19 1.92486 0.00000 -0.00023 0.00006 -0.00017 1.92469 A20 1.92340 -0.00000 -0.00003 0.00016 0.00013 1.92353 A21 1.97738 -0.00000 -0.00017 -0.00017 -0.00034 1.97704 A22 1.83270 -0.00000 0.00013 0.00005 0.00019 1.83289 A23 1.93388 0.00001 0.00012 0.00010 0.00022 1.93410 A24 1.91770 -0.00000 0.00021 -0.00018 0.00003 1.91772 A25 1.89973 -0.00000 -0.00008 0.00006 -0.00002 1.89971 A26 1.93432 -0.00000 0.00009 -0.00007 0.00001 1.93433 A27 1.92007 -0.00000 -0.00031 0.00013 -0.00018 1.91989 A28 1.85632 0.00000 -0.00004 -0.00003 -0.00007 1.85625 A29 1.97364 0.00000 0.00024 0.00005 0.00026 1.97389 A30 1.90078 -0.00000 -0.00014 0.00001 -0.00011 1.90067 A31 1.89892 0.00000 0.00004 -0.00002 0.00003 1.89894 A32 1.90241 -0.00000 -0.00007 0.00001 -0.00004 1.90237 A33 1.92852 -0.00000 -0.00012 -0.00003 -0.00015 1.92837 A34 1.85569 0.00000 0.00003 -0.00002 0.00000 1.85569 D1 -0.12863 -0.00001 0.00086 -0.00034 0.00053 -0.12811 D2 -1.54894 0.00003 0.00136 0.00034 0.00171 -1.54723 D3 2.64968 0.00001 0.00119 0.00072 0.00192 2.65160 D4 2.07087 -0.00001 0.00113 -0.00015 0.00098 2.07184 D5 0.65056 0.00003 0.00163 0.00053 0.00216 0.65272 D6 -1.43400 0.00001 0.00146 0.00091 0.00237 -1.43163 D7 -2.26095 -0.00002 0.00093 -0.00040 0.00053 -2.26042 D8 2.60193 0.00002 0.00143 0.00028 0.00171 2.60364 D9 0.51737 0.00000 0.00126 0.00066 0.00192 0.51929 D10 0.64610 -0.00000 -0.00161 0.00018 -0.00143 0.64468 D11 -1.47160 -0.00000 -0.00159 0.00012 -0.00147 -1.47306 D12 2.79583 -0.00001 -0.00158 0.00016 -0.00142 2.79441 D13 -1.53013 0.00000 -0.00197 0.00019 -0.00178 -1.53191 D14 2.63536 0.00000 -0.00196 0.00014 -0.00182 2.63354 D15 0.61960 0.00000 -0.00195 0.00017 -0.00178 0.61782 D16 2.72687 -0.00000 -0.00163 0.00003 -0.00160 2.72527 D17 0.60917 0.00000 -0.00161 -0.00003 -0.00164 0.60753 D18 -1.40659 -0.00000 -0.00160 0.00001 -0.00160 -1.40819 D19 -0.02446 0.00002 0.00052 0.00030 0.00083 -0.02362 D20 2.75145 -0.00000 -0.00100 0.00003 -0.00098 2.75047 D21 -2.80638 -0.00000 0.00025 -0.00073 -0.00047 -2.80685 D22 -0.03047 -0.00003 -0.00127 -0.00101 -0.00229 -0.03276 D23 -0.34313 -0.00002 -0.00111 -0.00007 -0.00118 -0.34431 D24 1.74333 -0.00002 -0.00091 0.00010 -0.00082 1.74252 D25 -2.58848 -0.00001 -0.00067 0.00021 -0.00047 -2.58895 D26 -3.11562 0.00001 0.00046 0.00015 0.00061 -3.11502 D27 -1.02916 0.00001 0.00066 0.00031 0.00097 -1.02819 D28 0.92222 0.00002 0.00090 0.00042 0.00132 0.92353 D29 1.06668 0.00003 -0.00042 0.00045 0.00005 1.06672 D30 -3.13005 0.00003 -0.00022 0.00062 0.00041 -3.12964 D31 -1.17867 0.00004 0.00003 0.00072 0.00076 -1.17791 D32 0.84661 0.00001 0.00036 -0.00008 0.00027 0.84688 D33 -1.29677 0.00001 0.00002 0.00007 0.00009 -1.29669 D34 2.96017 0.00000 -0.00000 0.00018 0.00017 2.96034 D35 -1.17076 -0.00001 -0.00008 -0.00017 -0.00026 -1.17102 D36 2.96904 -0.00001 -0.00043 -0.00002 -0.00045 2.96860 D37 0.94280 -0.00001 -0.00045 0.00009 -0.00036 0.94244 D38 3.06495 -0.00000 -0.00012 -0.00024 -0.00036 3.06459 D39 0.92157 -0.00000 -0.00046 -0.00009 -0.00055 0.92102 D40 -1.10467 -0.00000 -0.00049 0.00002 -0.00047 -1.10514 D41 -1.01259 -0.00000 0.00114 -0.00008 0.00107 -1.01152 D42 1.10419 -0.00000 0.00109 -0.00002 0.00107 1.10525 D43 3.13733 -0.00000 0.00101 -0.00006 0.00096 3.13829 D44 1.12113 0.00000 0.00156 -0.00030 0.00126 1.12239 D45 -3.04528 0.00000 0.00150 -0.00024 0.00126 -3.04402 D46 -1.01214 -0.00000 0.00143 -0.00028 0.00115 -1.01098 D47 -3.11409 0.00000 0.00137 -0.00030 0.00107 -3.11302 D48 -0.99732 -0.00000 0.00132 -0.00024 0.00107 -0.99625 D49 1.03583 -0.00000 0.00124 -0.00028 0.00096 1.03679 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-3.052677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026900 0.071327 0.044247 2 6 0 0.129103 -0.016342 1.537422 3 6 0 1.404973 0.095808 2.230306 4 6 0 2.673542 0.274076 1.473319 5 6 0 2.581646 -0.144430 0.004108 6 6 0 1.341883 0.463540 -0.658463 7 1 0 1.434340 1.553405 -0.654460 8 1 0 1.283513 0.164935 -1.704941 9 1 0 2.567521 -1.235373 -0.071597 10 1 0 3.481807 0.187593 -0.513594 11 1 0 2.866196 1.357794 1.549614 12 1 0 3.501563 -0.198680 2.005697 13 1 0 1.381705 0.393790 3.273423 14 35 0 0.716374 -1.922817 2.321081 15 1 0 -0.764934 0.175735 2.120406 16 1 0 -0.377032 -0.867109 -0.345089 17 1 0 -0.758482 0.809502 -0.154576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499235 0.000000 3 C 2.584287 1.456197 0.000000 4 C 3.014642 2.561761 1.487977 0.000000 5 C 2.564154 2.895242 2.529473 1.530416 0.000000 6 C 1.541692 2.554024 2.912764 2.520656 1.531548 7 H 2.160008 2.995346 3.232232 2.774841 2.152363 8 H 2.155805 3.446512 3.937727 3.470652 2.168341 9 H 2.859307 3.165574 2.902123 2.162508 1.093658 10 H 3.501583 3.935591 3.442477 2.146763 1.090204 11 H 3.461608 3.062691 2.047223 1.103350 2.173991 12 H 3.999183 3.409694 2.129052 1.092036 2.203531 13 H 3.516683 2.179661 1.085094 2.218907 3.523913 14 Br 3.104184 2.143281 2.134773 3.061951 3.465583 15 H 2.224486 1.084465 2.174157 3.500215 3.972508 16 H 1.093346 2.126929 3.276494 3.730269 3.065612 17 H 1.096020 2.081511 3.298115 3.836080 3.477301 6 7 8 9 10 6 C 0.000000 7 H 1.093787 0.000000 8 H 1.089811 1.747601 0.000000 9 H 2.175524 3.066123 2.505464 0.000000 10 H 2.162500 2.465240 2.500463 1.748174 0.000000 11 H 2.828219 2.635606 3.810502 3.072791 2.450545 12 H 3.492921 3.797321 4.338293 2.502462 2.548808 13 H 3.932707 4.095820 4.984589 3.905060 4.335256 14 Br 3.868287 4.631786 4.570471 3.102294 4.487408 15 H 3.499089 3.799297 4.339300 4.230999 4.997289 16 H 2.196247 3.039024 2.381537 2.980068 4.003926 17 H 2.187493 2.368912 2.643642 3.905214 4.300665 11 12 13 14 15 11 H 0.000000 12 H 1.741927 0.000000 13 H 2.470736 2.540068 0.000000 14 Br 3.997412 3.290804 2.591581 0.000000 15 H 3.861110 4.284429 2.446437 2.576522 0.000000 16 H 4.365618 4.584374 4.216237 3.068961 2.704932 17 H 4.042670 4.881720 4.062561 3.971102 2.361619 16 17 16 H 0.000000 17 H 1.729979 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181826 -1.509746 0.093203 2 6 0 -0.097786 -0.835390 0.879209 3 6 0 -0.053689 0.610357 1.047670 4 6 0 -1.077000 1.485850 0.414880 5 6 0 -1.822250 0.826369 -0.747815 6 6 0 -2.317621 -0.568715 -0.355398 7 1 0 -3.041369 -0.473496 0.459152 8 1 0 -2.850192 -1.031923 -1.185756 9 1 0 -1.171614 0.775406 -1.625404 10 1 0 -2.666500 1.456775 -1.027770 11 1 0 -1.775023 1.701446 1.241719 12 1 0 -0.639688 2.452045 0.154555 13 1 0 0.500883 0.997049 1.896403 14 35 0 1.508355 -0.004386 -0.271181 15 1 0 0.454567 -1.430675 1.597963 16 1 0 -0.736741 -2.040620 -0.752656 17 1 0 -1.565700 -2.304832 0.742618 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2194749 1.2757424 1.1281347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.7828292936 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.39D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000400 -0.000033 0.000195 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57343781 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035603 0.000004145 0.000027102 2 6 -0.000085410 0.000133858 -0.000148611 3 6 -0.000010360 -0.000075060 0.000066050 4 6 0.000019757 0.000063131 -0.000016607 5 6 -0.000007804 -0.000010852 0.000005706 6 6 -0.000001827 -0.000007564 -0.000007973 7 1 -0.000001115 0.000003399 0.000005506 8 1 -0.000000569 0.000001511 -0.000004252 9 1 -0.000004275 -0.000002838 0.000002882 10 1 -0.000000029 0.000001142 -0.000000201 11 1 0.000012745 -0.000026775 0.000002407 12 1 0.000003544 -0.000016099 0.000000961 13 1 -0.000000009 0.000016876 0.000000931 14 35 0.000053782 -0.000068216 0.000044334 15 1 0.000006234 -0.000013659 0.000023381 16 1 -0.000009457 -0.000005140 0.000000985 17 1 -0.000010811 0.000002141 -0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148611 RMS 0.000038725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093927 RMS 0.000014904 Search for a local minimum. Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.94D-07 DEPred=-3.05D-07 R= 1.95D+00 Trust test= 1.95D+00 RLast= 9.11D-03 DXMaxT set to 1.03D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00569 0.01116 0.01331 0.01980 Eigenvalues --- 0.02766 0.03133 0.03400 0.04369 0.04708 Eigenvalues --- 0.04838 0.05106 0.05433 0.05688 0.07155 Eigenvalues --- 0.08065 0.08381 0.08527 0.08592 0.08910 Eigenvalues --- 0.11529 0.12198 0.12448 0.14468 0.15007 Eigenvalues --- 0.16159 0.18942 0.20329 0.21644 0.27716 Eigenvalues --- 0.28364 0.28686 0.29673 0.30923 0.31889 Eigenvalues --- 0.31919 0.31964 0.32000 0.32027 0.32082 Eigenvalues --- 0.32170 0.32241 0.32422 0.36722 0.40767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.18054480D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.27721 -1.46828 0.12959 0.10050 -0.05675 RFO-DIIS coefs: 0.00539 0.01234 0.00000 Iteration 1 RMS(Cart)= 0.00048713 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83314 -0.00003 -0.00041 -0.00003 -0.00044 2.83270 R2 2.91338 -0.00001 0.00018 -0.00017 0.00002 2.91339 R3 2.06612 0.00001 0.00004 0.00003 0.00007 2.06620 R4 2.07118 0.00001 0.00002 0.00006 0.00009 2.07126 R5 2.75181 0.00005 0.00001 0.00005 0.00007 2.75188 R6 4.05021 0.00009 0.00111 0.00073 0.00185 4.05206 R7 2.04934 0.00000 0.00002 0.00000 0.00003 2.04937 R8 2.81187 0.00003 0.00047 -0.00004 0.00043 2.81230 R9 2.05053 0.00001 -0.00007 0.00009 0.00002 2.05055 R10 4.03414 -0.00001 -0.00208 0.00023 -0.00185 4.03229 R11 2.89207 0.00001 0.00000 0.00004 0.00005 2.89211 R12 2.08503 -0.00002 -0.00021 0.00002 -0.00019 2.08484 R13 2.06365 0.00001 0.00002 0.00001 0.00003 2.06368 R14 2.89421 0.00001 -0.00001 0.00001 -0.00000 2.89421 R15 2.06671 0.00000 -0.00000 0.00000 -0.00000 2.06671 R16 2.06019 0.00000 -0.00005 0.00006 0.00001 2.06020 R17 2.06696 0.00000 -0.00004 0.00004 -0.00001 2.06695 R18 2.05944 0.00000 -0.00003 0.00004 0.00002 2.05946 A1 1.99401 0.00000 -0.00000 0.00010 0.00012 1.99413 A2 1.90673 -0.00000 -0.00008 0.00005 -0.00002 1.90671 A3 1.84305 -0.00000 -0.00016 -0.00001 -0.00017 1.84288 A4 1.95106 0.00000 0.00023 -0.00005 0.00018 1.95124 A5 1.93604 0.00001 0.00018 -0.00009 0.00009 1.93612 A6 1.82218 -0.00000 -0.00022 -0.00002 -0.00024 1.82194 A7 2.12836 0.00003 0.00025 0.00001 0.00028 2.12864 A8 2.02067 0.00001 0.00021 0.00001 0.00022 2.02089 A9 2.05878 0.00001 0.00006 0.00018 0.00023 2.05901 A10 2.04079 -0.00003 0.00016 -0.00015 0.00000 2.04080 A11 1.75878 -0.00000 -0.00039 -0.00006 -0.00045 1.75833 A12 2.11079 -0.00003 -0.00016 -0.00008 -0.00024 2.11056 A13 2.04854 0.00002 -0.00014 0.00005 -0.00009 2.04845 A14 2.06512 0.00001 -0.00025 0.00003 -0.00021 2.06491 A15 1.99316 -0.00002 -0.00014 -0.00011 -0.00025 1.99291 A16 1.78429 -0.00000 0.00059 -0.00008 0.00052 1.78481 A17 1.98716 -0.00001 -0.00021 0.00001 -0.00021 1.98695 A18 1.80427 0.00001 0.00054 -0.00001 0.00053 1.80479 A19 1.92469 -0.00000 -0.00019 -0.00004 -0.00023 1.92445 A20 1.92353 -0.00000 0.00034 -0.00009 0.00025 1.92378 A21 1.97704 0.00000 -0.00045 0.00010 -0.00035 1.97669 A22 1.83289 -0.00000 0.00011 0.00002 0.00013 1.83302 A23 1.93410 0.00002 0.00013 0.00008 0.00022 1.93432 A24 1.91772 -0.00000 -0.00005 0.00002 -0.00003 1.91769 A25 1.89971 -0.00001 0.00000 -0.00001 -0.00001 1.89970 A26 1.93433 -0.00001 -0.00000 -0.00005 -0.00005 1.93428 A27 1.91989 -0.00001 -0.00008 -0.00005 -0.00013 1.91976 A28 1.85625 0.00000 -0.00000 0.00000 -0.00000 1.85624 A29 1.97389 -0.00000 0.00009 -0.00011 -0.00000 1.97389 A30 1.90067 0.00000 -0.00010 -0.00003 -0.00013 1.90054 A31 1.89894 -0.00000 0.00006 -0.00001 0.00005 1.89899 A32 1.90237 0.00000 0.00001 0.00002 0.00002 1.90239 A33 1.92837 0.00000 -0.00009 0.00012 0.00002 1.92839 A34 1.85569 0.00000 0.00003 0.00002 0.00005 1.85574 D1 -0.12811 -0.00001 -0.00005 -0.00011 -0.00016 -0.12827 D2 -1.54723 0.00002 0.00114 0.00005 0.00118 -1.54604 D3 2.65160 0.00000 0.00146 -0.00002 0.00144 2.65305 D4 2.07184 -0.00001 0.00020 -0.00005 0.00015 2.07199 D5 0.65272 0.00002 0.00139 0.00011 0.00150 0.65422 D6 -1.43163 0.00000 0.00171 0.00004 0.00175 -1.42988 D7 -2.26042 -0.00002 -0.00017 -0.00006 -0.00022 -2.26065 D8 2.60364 0.00002 0.00102 0.00010 0.00112 2.60477 D9 0.51929 -0.00000 0.00135 0.00003 0.00138 0.52067 D10 0.64468 -0.00000 -0.00051 0.00003 -0.00048 0.64419 D11 -1.47306 -0.00000 -0.00051 0.00010 -0.00041 -1.47347 D12 2.79441 -0.00000 -0.00053 0.00010 -0.00042 2.79398 D13 -1.53191 0.00000 -0.00061 -0.00009 -0.00069 -1.53261 D14 2.63354 0.00000 -0.00061 -0.00001 -0.00062 2.63292 D15 0.61782 0.00000 -0.00062 -0.00001 -0.00064 0.61719 D16 2.72527 0.00000 -0.00059 0.00003 -0.00056 2.72471 D17 0.60753 0.00000 -0.00059 0.00010 -0.00049 0.60704 D18 -1.40819 0.00000 -0.00060 0.00010 -0.00050 -1.40869 D19 -0.02362 0.00001 0.00081 0.00006 0.00087 -0.02275 D20 2.75047 0.00000 -0.00085 0.00007 -0.00079 2.74969 D21 -2.80685 -0.00001 -0.00067 -0.00009 -0.00076 -2.80761 D22 -0.03276 -0.00002 -0.00233 -0.00008 -0.00242 -0.03517 D23 -0.34431 -0.00001 -0.00088 0.00001 -0.00087 -0.34518 D24 1.74252 -0.00001 -0.00023 -0.00010 -0.00033 1.74219 D25 -2.58895 -0.00000 0.00008 -0.00010 -0.00002 -2.58896 D26 -3.11502 0.00000 0.00077 0.00001 0.00078 -3.11423 D27 -1.02819 0.00001 0.00142 -0.00010 0.00132 -1.02687 D28 0.92353 0.00001 0.00173 -0.00010 0.00163 0.92517 D29 1.06672 0.00001 0.00026 0.00018 0.00045 1.06717 D30 -3.12964 0.00002 0.00092 0.00007 0.00099 -3.12865 D31 -1.17791 0.00002 0.00122 0.00007 0.00130 -1.17661 D32 0.84688 0.00001 0.00033 -0.00000 0.00033 0.84721 D33 -1.29669 0.00000 0.00028 -0.00001 0.00027 -1.29641 D34 2.96034 0.00001 0.00031 -0.00001 0.00030 2.96064 D35 -1.17102 -0.00000 -0.00045 0.00007 -0.00037 -1.17139 D36 2.96860 -0.00000 -0.00050 0.00007 -0.00043 2.96817 D37 0.94244 -0.00000 -0.00047 0.00006 -0.00040 0.94203 D38 3.06459 -0.00000 -0.00052 0.00004 -0.00048 3.06411 D39 0.92102 -0.00000 -0.00057 0.00003 -0.00054 0.92048 D40 -1.10514 -0.00000 -0.00054 0.00002 -0.00052 -1.10565 D41 -1.01152 -0.00001 0.00031 0.00003 0.00034 -1.01119 D42 1.10525 -0.00001 0.00025 -0.00007 0.00018 1.10543 D43 3.13829 -0.00000 0.00023 0.00003 0.00026 3.13855 D44 1.12239 -0.00000 0.00033 0.00007 0.00041 1.12280 D45 -3.04402 -0.00000 0.00027 -0.00003 0.00025 -3.04377 D46 -1.01098 0.00000 0.00026 0.00007 0.00033 -1.01065 D47 -3.11302 -0.00000 0.00028 0.00002 0.00029 -3.11273 D48 -0.99625 -0.00000 0.00021 -0.00008 0.00014 -0.99611 D49 1.03679 -0.00000 0.00020 0.00002 0.00022 1.03701 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003120 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-1.913026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026852 0.071667 0.044198 2 6 0 0.128978 -0.016048 1.537142 3 6 0 1.404736 0.095418 2.230414 4 6 0 2.673504 0.274185 1.473433 5 6 0 2.581581 -0.144383 0.004216 6 6 0 1.341904 0.463440 -0.658648 7 1 0 1.434388 1.553301 -0.654971 8 1 0 1.283555 0.164466 -1.705031 9 1 0 2.567495 -1.235331 -0.071412 10 1 0 3.481736 0.187637 -0.513511 11 1 0 2.866542 1.357715 1.549953 12 1 0 3.501343 -0.199128 2.005633 13 1 0 1.381276 0.394106 3.273337 14 35 0 0.718025 -1.922803 2.321457 15 1 0 -0.765216 0.174944 2.120268 16 1 0 -0.377703 -0.866552 -0.345123 17 1 0 -0.758378 0.810118 -0.154451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499001 0.000000 3 C 2.584312 1.456231 0.000000 4 C 3.014713 2.561817 1.488203 0.000000 5 C 2.564160 2.895098 2.529511 1.530440 0.000000 6 C 1.541701 2.553937 2.913086 2.520862 1.531547 7 H 2.159915 2.995381 3.232917 2.775185 2.152374 8 H 2.155856 3.446348 3.937916 3.470825 2.168360 9 H 2.859454 3.165511 2.901949 2.162503 1.093657 10 H 3.501530 3.935436 3.442610 2.146783 1.090210 11 H 3.461945 3.062947 2.047754 1.103248 2.174121 12 H 3.999080 3.409670 2.129095 1.092053 2.203322 13 H 3.516500 2.179644 1.085105 2.218984 3.523897 14 Br 3.105082 2.144258 2.133794 3.061012 3.464855 15 H 2.224434 1.084480 2.174201 3.500434 3.972492 16 H 1.093384 2.126736 3.276564 3.730723 3.066094 17 H 1.096065 2.081211 3.298097 3.836019 3.477294 6 7 8 9 10 6 C 0.000000 7 H 1.093784 0.000000 8 H 1.089819 1.747638 0.000000 9 H 2.175487 3.066095 2.505323 0.000000 10 H 2.162409 2.465094 2.500451 1.748178 0.000000 11 H 2.828810 2.636477 3.811117 3.072807 2.450598 12 H 3.492931 3.797647 4.338180 2.501980 2.548736 13 H 3.932794 4.096115 4.984619 3.905064 4.335295 14 Br 3.868386 4.632019 4.570462 3.101448 4.486546 15 H 3.499366 3.800010 4.339411 4.230756 4.997355 16 H 2.196412 3.038975 2.381623 2.980790 4.004365 17 H 2.187598 2.368768 2.643985 3.905405 4.300579 11 12 13 14 15 11 H 0.000000 12 H 1.741946 0.000000 13 H 2.470751 2.540411 0.000000 14 Br 3.996641 3.289020 2.591146 0.000000 15 H 3.861849 4.284460 2.446431 2.577018 0.000000 16 H 4.366212 4.584595 4.216221 3.070332 2.704262 17 H 4.042883 4.881574 4.062132 3.972247 2.361745 16 17 16 H 0.000000 17 H 1.729882 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183233 -1.509539 0.092497 2 6 0 -0.098782 -0.836750 0.878835 3 6 0 -0.052731 0.608896 1.047939 4 6 0 -1.075645 1.485836 0.415980 5 6 0 -1.821343 0.827686 -0.747213 6 6 0 -2.318046 -0.567263 -0.356008 7 1 0 -3.041995 -0.472051 0.458360 8 1 0 -2.850663 -1.029447 -1.186918 9 1 0 -1.170656 0.776794 -1.624768 10 1 0 -2.665061 1.458962 -1.026833 11 1 0 -1.773364 1.701939 1.242808 12 1 0 -0.637222 2.451585 0.155801 13 1 0 0.501586 0.994340 1.897421 14 35 0 1.508245 -0.004484 -0.271226 15 1 0 0.453876 -1.433049 1.596535 16 1 0 -0.738494 -2.040821 -0.753338 17 1 0 -1.567909 -2.304500 0.741666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2192486 1.2758507 1.1282144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.7885036572 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.40D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000399 -0.000004 0.000254 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57343817 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027782 0.000000955 0.000002429 2 6 -0.000058856 0.000079577 -0.000067294 3 6 0.000035170 0.000017135 0.000028587 4 6 -0.000001569 -0.000000019 -0.000003055 5 6 0.000007362 -0.000004257 -0.000006341 6 6 -0.000011544 -0.000001782 0.000008165 7 1 0.000003170 0.000002745 -0.000000007 8 1 0.000000619 0.000003981 0.000003561 9 1 -0.000002072 -0.000000925 -0.000000377 10 1 0.000001269 -0.000004768 0.000003625 11 1 -0.000001275 -0.000001879 -0.000003643 12 1 -0.000001379 -0.000000232 -0.000001569 13 1 -0.000005792 -0.000002893 -0.000002394 14 35 0.000010038 -0.000075378 0.000028654 15 1 0.000006255 -0.000009669 0.000009376 16 1 -0.000003298 -0.000000777 0.000002635 17 1 -0.000005880 -0.000001813 -0.000002352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079577 RMS 0.000022063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058330 RMS 0.000008029 Search for a local minimum. Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.57D-07 DEPred=-1.91D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 6.51D-03 DXMaxT set to 1.03D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00580 0.00916 0.01210 0.01983 Eigenvalues --- 0.02810 0.03093 0.03371 0.04379 0.04648 Eigenvalues --- 0.04811 0.05036 0.05368 0.05679 0.07145 Eigenvalues --- 0.08066 0.08336 0.08496 0.08607 0.08901 Eigenvalues --- 0.11366 0.11768 0.12246 0.13664 0.14842 Eigenvalues --- 0.16199 0.18565 0.20114 0.21682 0.27497 Eigenvalues --- 0.28330 0.28716 0.29793 0.30962 0.31893 Eigenvalues --- 0.31924 0.31941 0.31994 0.32033 0.32070 Eigenvalues --- 0.32159 0.32221 0.32564 0.36766 0.40031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.31190810D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.82470 -1.39495 0.57026 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026747 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83270 -0.00001 -0.00011 -0.00008 -0.00019 2.83251 R2 2.91339 -0.00001 -0.00010 0.00005 -0.00006 2.91334 R3 2.06620 0.00000 0.00004 -0.00001 0.00003 2.06623 R4 2.07126 0.00000 0.00005 -0.00002 0.00003 2.07129 R5 2.75188 0.00003 0.00020 -0.00007 0.00013 2.75200 R6 4.05206 0.00006 0.00106 0.00019 0.00124 4.05330 R7 2.04937 -0.00000 0.00002 -0.00002 -0.00000 2.04937 R8 2.81230 0.00000 0.00009 0.00003 0.00012 2.81242 R9 2.05055 -0.00000 0.00005 -0.00006 -0.00001 2.05054 R10 4.03229 0.00003 -0.00010 -0.00001 -0.00012 4.03217 R11 2.89211 -0.00000 0.00005 -0.00003 0.00001 2.89212 R12 2.08484 -0.00000 -0.00007 0.00002 -0.00004 2.08479 R13 2.06368 -0.00000 0.00004 -0.00004 -0.00000 2.06368 R14 2.89421 0.00000 0.00002 -0.00003 -0.00001 2.89420 R15 2.06671 0.00000 0.00002 -0.00002 0.00000 2.06671 R16 2.06020 -0.00000 0.00001 -0.00002 -0.00000 2.06019 R17 2.06695 0.00000 0.00003 -0.00002 0.00001 2.06697 R18 2.05946 -0.00000 0.00002 -0.00004 -0.00002 2.05944 A1 1.99413 0.00000 -0.00004 -0.00001 -0.00004 1.99409 A2 1.90671 -0.00000 -0.00002 -0.00004 -0.00006 1.90665 A3 1.84288 -0.00000 0.00002 -0.00001 0.00001 1.84289 A4 1.95124 0.00000 0.00003 0.00001 0.00004 1.95128 A5 1.93612 0.00000 0.00005 0.00009 0.00014 1.93626 A6 1.82194 -0.00000 -0.00005 -0.00005 -0.00010 1.82184 A7 2.12864 0.00000 0.00007 -0.00003 0.00004 2.12868 A8 2.02089 0.00001 0.00001 -0.00004 -0.00003 2.02086 A9 2.05901 0.00001 0.00025 -0.00001 0.00024 2.05924 A10 2.04080 -0.00001 -0.00015 0.00016 0.00001 2.04080 A11 1.75833 -0.00001 -0.00022 -0.00017 -0.00040 1.75793 A12 2.11056 -0.00001 -0.00009 -0.00000 -0.00009 2.11046 A13 2.04845 0.00000 -0.00002 -0.00005 -0.00006 2.04838 A14 2.06491 0.00001 -0.00000 0.00001 0.00001 2.06492 A15 1.99291 -0.00000 -0.00016 0.00006 -0.00011 1.99281 A16 1.78481 -0.00001 0.00007 -0.00006 0.00002 1.78483 A17 1.98695 0.00001 -0.00011 0.00009 -0.00002 1.98694 A18 1.80479 0.00000 0.00020 -0.00007 0.00013 1.80492 A19 1.92445 -0.00000 -0.00010 0.00007 -0.00003 1.92443 A20 1.92378 -0.00000 0.00014 -0.00014 -0.00001 1.92378 A21 1.97669 -0.00000 -0.00009 0.00001 -0.00008 1.97661 A22 1.83302 0.00000 0.00000 0.00002 0.00002 1.83304 A23 1.93432 -0.00000 0.00005 -0.00012 -0.00007 1.93424 A24 1.91769 0.00000 -0.00004 0.00007 0.00003 1.91771 A25 1.89970 -0.00000 0.00001 0.00000 0.00001 1.89971 A26 1.93428 0.00000 -0.00005 0.00002 -0.00003 1.93425 A27 1.91976 0.00000 -0.00000 0.00006 0.00006 1.91982 A28 1.85624 -0.00000 0.00004 -0.00003 0.00001 1.85625 A29 1.97389 0.00000 -0.00015 0.00005 -0.00009 1.97380 A30 1.90054 0.00000 -0.00005 0.00008 0.00004 1.90057 A31 1.89899 -0.00000 0.00002 -0.00002 0.00001 1.89900 A32 1.90239 0.00000 0.00004 -0.00000 0.00003 1.90242 A33 1.92839 -0.00000 0.00010 -0.00008 0.00002 1.92841 A34 1.85574 -0.00000 0.00004 -0.00004 0.00000 1.85574 D1 -0.12827 -0.00000 -0.00043 -0.00021 -0.00064 -0.12891 D2 -1.54604 0.00001 0.00000 -0.00011 -0.00011 -1.54615 D3 2.65305 0.00000 0.00010 0.00018 0.00028 2.65332 D4 2.07199 -0.00000 -0.00043 -0.00023 -0.00066 2.07133 D5 0.65422 0.00001 0.00000 -0.00013 -0.00013 0.65409 D6 -1.42988 0.00000 0.00010 0.00016 0.00026 -1.42962 D7 -2.26065 -0.00001 -0.00049 -0.00031 -0.00080 -2.26144 D8 2.60477 0.00000 -0.00005 -0.00021 -0.00026 2.60450 D9 0.52067 -0.00000 0.00004 0.00008 0.00012 0.52079 D10 0.64419 0.00000 0.00041 0.00017 0.00059 0.64478 D11 -1.47347 0.00000 0.00050 0.00008 0.00058 -1.47289 D12 2.79398 0.00000 0.00046 0.00009 0.00055 2.79454 D13 -1.53261 0.00000 0.00044 0.00022 0.00066 -1.53194 D14 2.63292 0.00000 0.00053 0.00013 0.00065 2.63357 D15 0.61719 0.00000 0.00049 0.00014 0.00063 0.61782 D16 2.72471 0.00000 0.00045 0.00022 0.00067 2.72538 D17 0.60704 0.00000 0.00053 0.00013 0.00066 0.60771 D18 -1.40869 0.00000 0.00050 0.00014 0.00064 -1.40805 D19 -0.02275 0.00000 0.00024 0.00018 0.00042 -0.02233 D20 2.74969 0.00000 -0.00009 0.00007 -0.00002 2.74967 D21 -2.80761 -0.00001 -0.00036 -0.00017 -0.00053 -2.80814 D22 -0.03517 -0.00001 -0.00069 -0.00028 -0.00097 -0.03614 D23 -0.34518 -0.00000 -0.00004 -0.00008 -0.00012 -0.34530 D24 1.74219 -0.00000 0.00020 -0.00026 -0.00006 1.74213 D25 -2.58896 -0.00000 0.00026 -0.00024 0.00002 -2.58894 D26 -3.11423 0.00000 0.00030 0.00003 0.00033 -3.11390 D27 -1.02687 -0.00000 0.00053 -0.00014 0.00040 -1.02647 D28 0.92517 0.00000 0.00059 -0.00012 0.00048 0.92564 D29 1.06717 0.00000 0.00034 0.00005 0.00039 1.06757 D30 -3.12865 0.00000 0.00058 -0.00012 0.00046 -3.12819 D31 -1.17661 0.00000 0.00064 -0.00010 0.00054 -1.17608 D32 0.84721 0.00000 0.00012 -0.00005 0.00007 0.84728 D33 -1.29641 0.00000 0.00017 -0.00004 0.00014 -1.29628 D34 2.96064 0.00000 0.00015 -0.00004 0.00011 2.96074 D35 -1.17139 -0.00000 -0.00016 0.00009 -0.00007 -1.17146 D36 2.96817 0.00000 -0.00010 0.00009 -0.00001 2.96816 D37 0.94203 0.00000 -0.00013 0.00009 -0.00004 0.94200 D38 3.06411 0.00000 -0.00019 0.00014 -0.00005 3.06406 D39 0.92048 0.00000 -0.00013 0.00015 0.00002 0.92050 D40 -1.10565 0.00000 -0.00016 0.00015 -0.00001 -1.10567 D41 -1.01119 -0.00000 -0.00033 0.00001 -0.00032 -1.01150 D42 1.10543 0.00000 -0.00046 0.00015 -0.00031 1.10512 D43 3.13855 -0.00000 -0.00033 0.00005 -0.00028 3.13827 D44 1.12280 -0.00000 -0.00038 0.00003 -0.00035 1.12244 D45 -3.04377 0.00000 -0.00051 0.00017 -0.00034 -3.04412 D46 -1.01065 -0.00000 -0.00039 0.00007 -0.00031 -1.01097 D47 -3.11273 -0.00000 -0.00037 0.00005 -0.00032 -3.11305 D48 -0.99611 0.00000 -0.00050 0.00019 -0.00031 -0.99642 D49 1.03701 0.00000 -0.00037 0.00009 -0.00028 1.03673 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.576513D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.499 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5417 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4562 -DE/DX = 0.0 ! ! R6 R(2,14) 2.1443 -DE/DX = 0.0001 ! ! R7 R(2,15) 1.0845 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0851 -DE/DX = 0.0 ! ! R10 R(3,14) 2.1338 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5304 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1032 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0921 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5315 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0937 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0902 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2554 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.2462 -DE/DX = 0.0 ! ! A3 A(2,1,17) 105.5892 -DE/DX = 0.0 ! ! A4 A(6,1,16) 111.7979 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.9318 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.3895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.962 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.7882 -DE/DX = 0.0 ! ! A9 A(1,2,15) 117.9725 -DE/DX = 0.0 ! ! A10 A(3,2,15) 116.929 -DE/DX = 0.0 ! ! A11 A(14,2,15) 100.7449 -DE/DX = 0.0 ! ! A12 A(2,3,4) 120.926 -DE/DX = 0.0 ! ! A13 A(2,3,13) 117.3674 -DE/DX = 0.0 ! ! A14 A(4,3,13) 118.3104 -DE/DX = 0.0 ! ! A15 A(4,3,14) 114.1855 -DE/DX = 0.0 ! ! A16 A(13,3,14) 102.2622 -DE/DX = 0.0 ! ! A17 A(3,4,5) 113.8439 -DE/DX = 0.0 ! ! A18 A(3,4,11) 103.4071 -DE/DX = 0.0 ! ! A19 A(3,4,12) 110.2631 -DE/DX = 0.0 ! ! A20 A(5,4,11) 110.2246 -DE/DX = 0.0 ! ! A21 A(5,4,12) 113.2559 -DE/DX = 0.0 ! ! A22 A(11,4,12) 105.0243 -DE/DX = 0.0 ! ! A23 A(4,5,6) 110.8283 -DE/DX = 0.0 ! ! A24 A(4,5,9) 109.8755 -DE/DX = 0.0 ! ! A25 A(4,5,10) 108.8448 -DE/DX = 0.0 ! ! A26 A(6,5,9) 110.826 -DE/DX = 0.0 ! ! A27 A(6,5,10) 109.994 -DE/DX = 0.0 ! ! A28 A(9,5,10) 106.355 -DE/DX = 0.0 ! ! A29 A(1,6,5) 113.0957 -DE/DX = 0.0 ! ! A30 A(1,6,7) 108.8927 -DE/DX = 0.0 ! ! A31 A(1,6,8) 108.8043 -DE/DX = 0.0 ! ! A32 A(5,6,7) 108.9989 -DE/DX = 0.0 ! ! A33 A(5,6,8) 110.4885 -DE/DX = 0.0 ! ! A34 A(7,6,8) 106.3261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -7.3493 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -88.5818 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 152.0083 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 118.7165 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) 37.4841 -DE/DX = 0.0 ! ! D6 D(16,1,2,15) -81.9259 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -129.5255 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) 149.242 -DE/DX = 0.0 ! ! D9 D(17,1,2,15) 29.8321 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 36.9095 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -84.4237 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 160.0835 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -87.8118 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) 150.855 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) 35.3622 -DE/DX = 0.0 ! ! D16 D(17,1,6,5) 156.1141 -DE/DX = 0.0 ! ! D17 D(17,1,6,7) 34.781 -DE/DX = 0.0 ! ! D18 D(17,1,6,8) -80.7119 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -1.3036 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 157.5454 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) -160.8644 -DE/DX = 0.0 ! ! D22 D(15,2,3,13) -2.0153 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -19.7771 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 99.8201 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) -148.3365 -DE/DX = 0.0 ! ! D26 D(13,3,4,5) -178.4325 -DE/DX = 0.0 ! ! D27 D(13,3,4,11) -58.8353 -DE/DX = 0.0 ! ! D28 D(13,3,4,12) 53.0081 -DE/DX = 0.0 ! ! D29 D(14,3,4,5) 61.1444 -DE/DX = 0.0 ! ! D30 D(14,3,4,11) -179.2584 -DE/DX = 0.0 ! ! D31 D(14,3,4,12) -67.415 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 48.5417 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -74.279 -DE/DX = 0.0 ! ! D34 D(3,4,5,10) 169.6321 -DE/DX = 0.0 ! ! D35 D(11,4,5,6) -67.1158 -DE/DX = 0.0 ! ! D36 D(11,4,5,9) 170.0635 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 53.9746 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) 175.5603 -DE/DX = 0.0 ! ! D39 D(12,4,5,9) 52.7396 -DE/DX = 0.0 ! ! D40 D(12,4,5,10) -63.3493 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -57.9367 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 63.3365 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 179.8257 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 64.3316 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) -174.3952 -DE/DX = 0.0 ! ! D46 D(9,5,6,8) -57.9061 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) -178.3461 -DE/DX = 0.0 ! ! D48 D(10,5,6,7) -57.0729 -DE/DX = 0.0 ! ! D49 D(10,5,6,8) 59.4163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026852 0.071667 0.044198 2 6 0 0.128978 -0.016048 1.537142 3 6 0 1.404736 0.095418 2.230414 4 6 0 2.673504 0.274185 1.473433 5 6 0 2.581581 -0.144383 0.004216 6 6 0 1.341904 0.463440 -0.658648 7 1 0 1.434388 1.553301 -0.654971 8 1 0 1.283555 0.164466 -1.705031 9 1 0 2.567495 -1.235331 -0.071412 10 1 0 3.481736 0.187637 -0.513511 11 1 0 2.866542 1.357715 1.549953 12 1 0 3.501343 -0.199128 2.005633 13 1 0 1.381276 0.394106 3.273337 14 35 0 0.718025 -1.922803 2.321457 15 1 0 -0.765216 0.174944 2.120268 16 1 0 -0.377703 -0.866552 -0.345123 17 1 0 -0.758378 0.810118 -0.154451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499001 0.000000 3 C 2.584312 1.456231 0.000000 4 C 3.014713 2.561817 1.488203 0.000000 5 C 2.564160 2.895098 2.529511 1.530440 0.000000 6 C 1.541701 2.553937 2.913086 2.520862 1.531547 7 H 2.159915 2.995381 3.232917 2.775185 2.152374 8 H 2.155856 3.446348 3.937916 3.470825 2.168360 9 H 2.859454 3.165511 2.901949 2.162503 1.093657 10 H 3.501530 3.935436 3.442610 2.146783 1.090210 11 H 3.461945 3.062947 2.047754 1.103248 2.174121 12 H 3.999080 3.409670 2.129095 1.092053 2.203322 13 H 3.516500 2.179644 1.085105 2.218984 3.523897 14 Br 3.105082 2.144258 2.133794 3.061012 3.464855 15 H 2.224434 1.084480 2.174201 3.500434 3.972492 16 H 1.093384 2.126736 3.276564 3.730723 3.066094 17 H 1.096065 2.081211 3.298097 3.836019 3.477294 6 7 8 9 10 6 C 0.000000 7 H 1.093784 0.000000 8 H 1.089819 1.747638 0.000000 9 H 2.175487 3.066095 2.505323 0.000000 10 H 2.162409 2.465094 2.500451 1.748178 0.000000 11 H 2.828810 2.636477 3.811117 3.072807 2.450598 12 H 3.492931 3.797647 4.338180 2.501980 2.548736 13 H 3.932794 4.096115 4.984619 3.905064 4.335295 14 Br 3.868386 4.632019 4.570462 3.101448 4.486546 15 H 3.499366 3.800010 4.339411 4.230756 4.997355 16 H 2.196412 3.038975 2.381623 2.980790 4.004365 17 H 2.187598 2.368768 2.643985 3.905405 4.300579 11 12 13 14 15 11 H 0.000000 12 H 1.741946 0.000000 13 H 2.470751 2.540411 0.000000 14 Br 3.996641 3.289020 2.591146 0.000000 15 H 3.861849 4.284460 2.446431 2.577018 0.000000 16 H 4.366212 4.584595 4.216221 3.070332 2.704262 17 H 4.042883 4.881574 4.062132 3.972247 2.361745 16 17 16 H 0.000000 17 H 1.729882 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183233 -1.509539 0.092497 2 6 0 -0.098782 -0.836750 0.878835 3 6 0 -0.052731 0.608896 1.047939 4 6 0 -1.075645 1.485836 0.415980 5 6 0 -1.821343 0.827686 -0.747213 6 6 0 -2.318046 -0.567263 -0.356008 7 1 0 -3.041995 -0.472051 0.458360 8 1 0 -2.850663 -1.029447 -1.186918 9 1 0 -1.170656 0.776794 -1.624768 10 1 0 -2.665061 1.458962 -1.026833 11 1 0 -1.773364 1.701939 1.242808 12 1 0 -0.637222 2.451585 0.155801 13 1 0 0.501586 0.994340 1.897421 14 35 0 1.508245 -0.004484 -0.271226 15 1 0 0.453876 -1.433049 1.596535 16 1 0 -0.738494 -2.040821 -0.753338 17 1 0 -1.567909 -2.304500 0.741666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2192486 1.2758507 1.1282144 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.04398 -62.69751 -56.51774 -56.51403 -56.51256 Alpha occ. eigenvalues -- -10.45845 -10.45669 -10.36317 -10.36244 -10.33300 Alpha occ. eigenvalues -- -10.33276 -8.91533 -6.74731 -6.73538 -6.73078 Alpha occ. eigenvalues -- -2.85749 -2.85515 -2.85144 -2.84198 -2.84170 Alpha occ. eigenvalues -- -1.09141 -0.98490 -0.95322 -0.92020 -0.82317 Alpha occ. eigenvalues -- -0.80587 -0.72129 -0.71331 -0.65456 -0.63042 Alpha occ. eigenvalues -- -0.62312 -0.59912 -0.59103 -0.58258 -0.53438 Alpha occ. eigenvalues -- -0.52705 -0.50708 -0.50260 -0.50046 -0.48805 Alpha virt. eigenvalues -- -0.27905 -0.24169 -0.15001 -0.11650 -0.11320 Alpha virt. eigenvalues -- -0.11023 -0.09603 -0.09574 -0.08169 -0.07384 Alpha virt. eigenvalues -- -0.07056 -0.05222 -0.04885 -0.04741 -0.03934 Alpha virt. eigenvalues -- -0.03747 -0.03452 -0.02851 -0.01266 -0.01053 Alpha virt. eigenvalues -- -0.00242 0.00151 0.00461 0.01234 0.02160 Alpha virt. eigenvalues -- 0.02859 0.03377 0.03554 0.04401 0.04813 Alpha virt. eigenvalues -- 0.05831 0.06380 0.07472 0.08132 0.08451 Alpha virt. eigenvalues -- 0.09752 0.10782 0.10961 0.11032 0.11763 Alpha virt. eigenvalues -- 0.13397 0.14003 0.15387 0.15670 0.17051 Alpha virt. eigenvalues -- 0.17755 0.18124 0.19360 0.20066 0.21394 Alpha virt. eigenvalues -- 0.22653 0.23769 0.25888 0.27354 0.28453 Alpha virt. eigenvalues -- 0.29286 0.29946 0.32683 0.33932 0.34617 Alpha virt. eigenvalues -- 0.36494 0.37308 0.38257 0.39291 0.40028 Alpha virt. eigenvalues -- 0.42194 0.43213 0.43640 0.44879 0.45898 Alpha virt. eigenvalues -- 0.47601 0.48213 0.48594 0.49783 0.51261 Alpha virt. eigenvalues -- 0.51662 0.54539 0.54965 0.55703 0.57220 Alpha virt. eigenvalues -- 0.59087 0.59253 0.60065 0.63063 0.64022 Alpha virt. eigenvalues -- 0.66550 0.68241 0.69687 0.72370 0.74429 Alpha virt. eigenvalues -- 0.78148 0.79542 0.82932 0.86823 0.89943 Alpha virt. eigenvalues -- 0.91071 0.94294 0.96666 0.99876 1.00101 Alpha virt. eigenvalues -- 1.01674 1.03838 1.05030 1.06519 1.09137 Alpha virt. eigenvalues -- 1.10947 1.11613 1.12909 1.14437 1.17209 Alpha virt. eigenvalues -- 1.18989 1.22064 1.23517 1.25483 1.28065 Alpha virt. eigenvalues -- 1.29179 1.32592 1.32989 1.43533 1.52949 Alpha virt. eigenvalues -- 1.55408 1.59389 1.62895 1.64795 1.66852 Alpha virt. eigenvalues -- 1.67856 1.69740 1.71200 1.72861 1.74602 Alpha virt. eigenvalues -- 1.75600 1.78055 1.79113 1.80720 1.84234 Alpha virt. eigenvalues -- 1.88408 1.90681 1.91597 1.97580 1.98795 Alpha virt. eigenvalues -- 2.00176 2.04838 2.06826 2.08504 2.11347 Alpha virt. eigenvalues -- 2.13012 2.15590 2.17973 2.20544 2.21519 Alpha virt. eigenvalues -- 2.24268 2.30439 2.31323 2.33537 2.39543 Alpha virt. eigenvalues -- 2.42027 2.45955 2.55569 2.57445 2.59344 Alpha virt. eigenvalues -- 2.61712 2.62248 2.63866 2.64873 2.67475 Alpha virt. eigenvalues -- 2.68794 2.70846 2.75146 2.77924 2.80191 Alpha virt. eigenvalues -- 2.89990 2.93842 2.97745 3.08339 3.08817 Alpha virt. eigenvalues -- 3.11414 3.13305 3.15724 3.17039 3.19584 Alpha virt. eigenvalues -- 3.23125 3.26674 3.27425 3.30517 3.30752 Alpha virt. eigenvalues -- 3.33726 3.34235 3.36219 3.39725 3.40504 Alpha virt. eigenvalues -- 3.42837 3.44297 3.45705 3.46618 3.47496 Alpha virt. eigenvalues -- 3.49799 3.51232 3.55114 3.56079 3.59417 Alpha virt. eigenvalues -- 3.62631 3.67770 3.73004 3.78052 3.81907 Alpha virt. eigenvalues -- 4.03397 4.04399 4.09988 4.15260 4.18445 Alpha virt. eigenvalues -- 4.19349 4.32854 4.33745 4.35433 4.52992 Alpha virt. eigenvalues -- 6.01446 6.03633 6.10028 6.14829 6.17731 Alpha virt. eigenvalues -- 6.67387 7.39473 7.44097 7.60560 23.64540 Alpha virt. eigenvalues -- 23.66527 23.71938 23.77897 23.87120 23.90377 Alpha virt. eigenvalues -- 47.87029 289.58965 289.64363 289.828821020.70510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270803 0.270411 -0.004801 -0.010573 -0.006096 0.075309 2 C 0.270411 5.141426 0.294935 -0.082926 -0.102429 0.029933 3 C -0.004801 0.294935 5.095495 0.293641 0.011315 -0.135243 4 C -0.010573 -0.082926 0.293641 5.312955 0.125255 -0.001053 5 C -0.006096 -0.102429 0.011315 0.125255 5.276792 0.137873 6 C 0.075309 0.029933 -0.135243 -0.001053 0.137873 5.364157 7 H -0.042185 0.004350 -0.013316 0.009398 -0.033712 0.426675 8 H -0.035667 0.004964 0.003098 0.006467 -0.035838 0.424607 9 H 0.019732 -0.011483 0.005929 -0.058177 0.462730 -0.060717 10 H -0.001697 0.003982 0.006859 -0.026386 0.411967 -0.025770 11 H 0.015392 -0.022616 -0.032563 0.403811 -0.024364 -0.008939 12 H 0.002004 0.005462 -0.016800 0.411448 -0.028611 -0.001644 13 H -0.008820 -0.036516 0.417472 -0.027693 0.012556 0.006283 14 Br -0.047768 0.120993 0.185047 -0.099532 0.021194 0.028778 15 H -0.020964 0.412744 -0.034994 0.000989 0.001805 0.008757 16 H 0.435639 -0.010808 -0.013707 0.010035 0.004789 -0.055171 17 H 0.418993 -0.055616 0.015167 -0.003142 0.006255 -0.036208 7 8 9 10 11 12 1 C -0.042185 -0.035667 0.019732 -0.001697 0.015392 0.002004 2 C 0.004350 0.004964 -0.011483 0.003982 -0.022616 0.005462 3 C -0.013316 0.003098 0.005929 0.006859 -0.032563 -0.016800 4 C 0.009398 0.006467 -0.058177 -0.026386 0.403811 0.411448 5 C -0.033712 -0.035838 0.462730 0.411967 -0.024364 -0.028611 6 C 0.426675 0.424607 -0.060717 -0.025770 -0.008939 -0.001644 7 H 0.541739 -0.029232 0.005497 -0.007297 0.000539 0.000030 8 H -0.029232 0.524460 -0.004870 -0.003730 -0.000039 -0.000179 9 H 0.005497 -0.004870 0.523227 -0.027171 0.004852 -0.005234 10 H -0.007297 -0.003730 -0.027171 0.519322 -0.006771 -0.003262 11 H 0.000539 -0.000039 0.004852 -0.006771 0.501934 -0.023887 12 H 0.000030 -0.000179 -0.005234 -0.003262 -0.023887 0.493137 13 H -0.000245 0.000055 -0.000264 -0.000098 -0.002765 -0.003559 14 Br -0.002636 0.000795 -0.004075 0.001523 0.005184 -0.012687 15 H -0.000385 -0.000152 -0.000113 0.000063 -0.000085 -0.000147 16 H 0.005152 -0.008456 -0.000250 -0.000119 -0.000173 0.000080 17 H -0.010482 0.000004 -0.000262 -0.000120 -0.000015 0.000047 13 14 15 16 17 1 C -0.008820 -0.047768 -0.020964 0.435639 0.418993 2 C -0.036516 0.120993 0.412744 -0.010808 -0.055616 3 C 0.417472 0.185047 -0.034994 -0.013707 0.015167 4 C -0.027693 -0.099532 0.000989 0.010035 -0.003142 5 C 0.012556 0.021194 0.001805 0.004789 0.006255 6 C 0.006283 0.028778 0.008757 -0.055171 -0.036208 7 H -0.000245 -0.002636 -0.000385 0.005152 -0.010482 8 H 0.000055 0.000795 -0.000152 -0.008456 0.000004 9 H -0.000264 -0.004075 -0.000113 -0.000250 -0.000262 10 H -0.000098 0.001523 0.000063 -0.000119 -0.000120 11 H -0.002765 0.005184 -0.000085 -0.000173 -0.000015 12 H -0.003559 -0.012687 -0.000147 0.000080 0.000047 13 H 0.452398 -0.014439 -0.002694 -0.000187 0.000048 14 Br -0.014439 34.556043 -0.018908 -0.021664 0.005082 15 H -0.002694 -0.018908 0.451186 0.000199 -0.005795 16 H -0.000187 -0.021664 0.000199 0.495954 -0.025471 17 H 0.000048 0.005082 -0.005795 -0.025471 0.515517 Mulliken charges: 1 1 C -0.329712 2 C 0.033195 3 C -0.077532 4 C -0.264518 5 C -0.241481 6 C -0.177627 7 H 0.146112 8 H 0.153714 9 H 0.150649 10 H 0.158707 11 H 0.190506 12 H 0.183804 13 H 0.208466 14 Br 0.297069 15 H 0.208492 16 H 0.184158 17 H 0.175997 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030444 2 C 0.241687 3 C 0.130935 4 C 0.109793 5 C 0.067875 6 C 0.122199 14 Br 0.297069 Electronic spatial extent (au): = 1091.6106 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6383 Y= -0.2462 Z= 2.2123 Tot= 2.7638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3103 YY= -44.0867 ZZ= -46.4876 XY= 0.0193 XZ= -0.3789 YZ= 0.2770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9846 YY= 0.2082 ZZ= -2.1927 XY= 0.0193 XZ= -0.3789 YZ= 0.2770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.6564 YYY= -1.2085 ZZZ= -0.3960 XYY= 7.3812 XXY= 0.7995 XXZ= -8.4107 XZZ= 15.2714 YZZ= -0.5291 YYZ= 2.0234 XYZ= -0.6176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.8794 YYYY= -317.0771 ZZZZ= -181.8874 XXXY= -1.9962 XXXZ= -18.5457 YYYX= 1.3751 YYYZ= -2.1396 ZZZX= -9.1043 ZZZY= 3.0460 XXYY= -168.2642 XXZZ= -145.7834 YYZZ= -79.3499 XXYZ= 0.7521 YYXZ= -4.4358 ZZXY= -0.0346 N-N= 5.247885036572D+02 E-N=-7.729397997000D+03 KE= 2.804632398518D+03 B after Tr= 0.026442 0.264014 -0.139922 Rot= 0.999885 -0.003789 0.004185 0.014088 Ang= -1.74 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 Br,2,B13,1,A12,6,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.49900145 B2=1.45623132 B3=1.48820347 B4=1.53043965 B5=1.54170102 B6=1.09378382 B7=1.08981943 B8=1.09365697 B9=1.0902101 B10=1.10324843 B11=1.0920527 B12=1.08510497 B13=2.14425764 B14=1.08448003 B15=1.09338448 B16=1.096065 A1=121.96196006 A2=120.92595603 A3=113.84394822 A4=114.2553527 A5=108.89270133 A6=108.80434339 A7=110.82598015 A8=109.99397885 A9=103.40711204 A10=110.26312523 A11=117.36740443 A12=115.7882374 A13=117.97249906 A14=109.24619196 A15=105.58917498 D1=-1.30362261 D2=-19.77709345 D3=-7.34932177 D4=-84.42367888 D5=160.08347481 D6=64.33155696 D7=-178.34607309 D8=99.82005925 D9=-148.33654112 D10=157.54543311 D11=-88.58177277 D12=152.00828718 D13=118.71652197 D14=-129.52550506 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C6H10Br1(1+)\ESSELMAN\1 0-Sep-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H10Br(+1) cyclohexene bromonium\\1,1\C,0.0268520088,0.0716665241,0.0441979808\C,0.128978136 8,-0.0160477203,1.5371419899\C,1.4047362279,0.0954180184,2.2304141853\ C,2.6735038298,0.2741846484,1.4734327871\C,2.5815812356,-0.1443828854, 0.0042163338\C,1.3419042564,0.4634403656,-0.65864828\H,1.4343875311,1. 553301076,-0.6549710134\H,1.2835550439,0.1644663784,-1.7050307663\H,2. 567495023,-1.2353308514,-0.0714122341\H,3.4817363473,0.1876367371,-0.5 135112107\H,2.8665422748,1.3577149366,1.5499532265\H,3.5013429269,-0.1 9912802,2.0056326155\H,1.3812756521,0.3941056969,3.2733370307\Br,0.718 0253577,-1.9228025025,2.3214572222\H,-0.7652159522,0.174943889,2.12026 81044\H,-0.3777033225,-0.8665518327,-0.3451231152\H,-0.7583781615,0.81 01180335,-0.1544510338\\Version=ES64L-G16RevC.01\State=1-A\HF=-2808.57 34382\RMSD=7.969e-09\RMSF=2.206e-05\Dipole=-0.1220382,1.0803556,0.0183 955\Quadrupole=0.0059519,-0.0712621,0.0653102,0.7506886,0.1922733,-1.3 95039\PG=C01 [X(C6H10Br1)]\\@ The archive entry for this job was punched. AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 1 hours 12 minutes 7.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:10:04 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" --------------------------------- C6H10Br(+1) cyclohexene bromonium --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0268520088,0.0716665241,0.0441979808 C,0,0.1289781368,-0.0160477203,1.5371419899 C,0,1.4047362279,0.0954180184,2.2304141853 C,0,2.6735038298,0.2741846484,1.4734327871 C,0,2.5815812356,-0.1443828854,0.0042163338 C,0,1.3419042564,0.4634403656,-0.65864828 H,0,1.4343875311,1.553301076,-0.6549710134 H,0,1.2835550439,0.1644663784,-1.7050307663 H,0,2.567495023,-1.2353308514,-0.0714122341 H,0,3.4817363473,0.1876367371,-0.5135112107 H,0,2.8665422748,1.3577149366,1.5499532265 H,0,3.5013429269,-0.19912802,2.0056326155 H,0,1.3812756521,0.3941056969,3.2733370307 Br,0,0.7180253577,-1.9228025025,2.3214572222 H,0,-0.7652159522,0.174943889,2.1202681044 H,0,-0.3777033225,-0.8665518327,-0.3451231152 H,0,-0.7583781615,0.8101180335,-0.1544510338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.499 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5417 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4562 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.1443 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0845 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0851 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.1338 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5304 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1032 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5315 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0937 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.2554 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.2462 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 105.5892 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 111.7979 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 110.9318 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 104.3895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.962 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.7882 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 117.9725 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 116.929 calculate D2E/DX2 analytically ! ! A11 A(14,2,15) 100.7449 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 120.926 calculate D2E/DX2 analytically ! ! A13 A(2,3,13) 117.3674 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 118.3104 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 114.1855 calculate D2E/DX2 analytically ! ! A16 A(13,3,14) 102.2622 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 113.8439 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 103.4071 calculate D2E/DX2 analytically ! ! A19 A(3,4,12) 110.2631 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 110.2246 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 113.2559 calculate D2E/DX2 analytically ! ! A22 A(11,4,12) 105.0243 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 110.8283 calculate D2E/DX2 analytically ! ! A24 A(4,5,9) 109.8755 calculate D2E/DX2 analytically ! ! A25 A(4,5,10) 108.8448 calculate D2E/DX2 analytically ! ! A26 A(6,5,9) 110.826 calculate D2E/DX2 analytically ! ! A27 A(6,5,10) 109.994 calculate D2E/DX2 analytically ! ! A28 A(9,5,10) 106.355 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 113.0957 calculate D2E/DX2 analytically ! ! A30 A(1,6,7) 108.8927 calculate D2E/DX2 analytically ! ! A31 A(1,6,8) 108.8043 calculate D2E/DX2 analytically ! ! A32 A(5,6,7) 108.9989 calculate D2E/DX2 analytically ! ! A33 A(5,6,8) 110.4885 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 106.3261 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -7.3493 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -88.5818 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) 152.0083 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 118.7165 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,14) 37.4841 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,15) -81.9259 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -129.5255 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,14) 149.242 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,15) 29.8321 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 36.9095 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -84.4237 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 160.0835 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) -87.8118 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,7) 150.855 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,8) 35.3622 calculate D2E/DX2 analytically ! ! D16 D(17,1,6,5) 156.1141 calculate D2E/DX2 analytically ! ! D17 D(17,1,6,7) 34.781 calculate D2E/DX2 analytically ! ! D18 D(17,1,6,8) -80.7119 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -1.3036 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) 157.5454 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,4) -160.8644 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,13) -2.0153 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -19.7771 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 99.8201 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) -148.3365 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,5) -178.4325 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,11) -58.8353 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,12) 53.0081 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,5) 61.1444 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,11) -179.2584 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,12) -67.415 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 48.5417 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -74.279 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,10) 169.6321 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,6) -67.1158 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,9) 170.0635 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) 53.9746 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) 175.5603 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,9) 52.7396 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,10) -63.3493 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -57.9367 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 63.3365 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,8) 179.8257 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,1) 64.3316 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,7) -174.3952 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,8) -57.9061 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,1) -178.3461 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,7) -57.0729 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,8) 59.4163 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 0.026852 0.071667 0.044198 2 6 0 0.128978 -0.016048 1.537142 3 6 0 1.404736 0.095418 2.230414 4 6 0 2.673504 0.274185 1.473433 5 6 0 2.581581 -0.144383 0.004216 6 6 0 1.341904 0.463440 -0.658648 7 1 0 1.434388 1.553301 -0.654971 8 1 0 1.283555 0.164466 -1.705031 9 1 0 2.567495 -1.235331 -0.071412 10 1 0 3.481736 0.187637 -0.513511 11 1 0 2.866542 1.357715 1.549953 12 1 0 3.501343 -0.199128 2.005633 13 1 0 1.381276 0.394106 3.273337 14 35 0 0.718025 -1.922803 2.321457 15 1 0 -0.765216 0.174944 2.120268 16 1 0 -0.377703 -0.866552 -0.345123 17 1 0 -0.758378 0.810118 -0.154451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499001 0.000000 3 C 2.584312 1.456231 0.000000 4 C 3.014713 2.561817 1.488203 0.000000 5 C 2.564160 2.895098 2.529511 1.530440 0.000000 6 C 1.541701 2.553937 2.913086 2.520862 1.531547 7 H 2.159915 2.995381 3.232917 2.775185 2.152374 8 H 2.155856 3.446348 3.937916 3.470825 2.168360 9 H 2.859454 3.165511 2.901949 2.162503 1.093657 10 H 3.501530 3.935436 3.442610 2.146783 1.090210 11 H 3.461945 3.062947 2.047754 1.103248 2.174121 12 H 3.999080 3.409670 2.129095 1.092053 2.203322 13 H 3.516500 2.179644 1.085105 2.218984 3.523897 14 Br 3.105082 2.144258 2.133794 3.061012 3.464855 15 H 2.224434 1.084480 2.174201 3.500434 3.972492 16 H 1.093384 2.126736 3.276564 3.730723 3.066094 17 H 1.096065 2.081211 3.298097 3.836019 3.477294 6 7 8 9 10 6 C 0.000000 7 H 1.093784 0.000000 8 H 1.089819 1.747638 0.000000 9 H 2.175487 3.066095 2.505323 0.000000 10 H 2.162409 2.465094 2.500451 1.748178 0.000000 11 H 2.828810 2.636477 3.811117 3.072807 2.450598 12 H 3.492931 3.797647 4.338180 2.501980 2.548736 13 H 3.932794 4.096115 4.984619 3.905064 4.335295 14 Br 3.868386 4.632019 4.570462 3.101448 4.486546 15 H 3.499366 3.800010 4.339411 4.230756 4.997355 16 H 2.196412 3.038975 2.381623 2.980790 4.004365 17 H 2.187598 2.368768 2.643985 3.905405 4.300579 11 12 13 14 15 11 H 0.000000 12 H 1.741946 0.000000 13 H 2.470751 2.540411 0.000000 14 Br 3.996641 3.289020 2.591146 0.000000 15 H 3.861849 4.284460 2.446431 2.577018 0.000000 16 H 4.366212 4.584595 4.216221 3.070332 2.704262 17 H 4.042883 4.881574 4.062132 3.972247 2.361745 16 17 16 H 0.000000 17 H 1.729882 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183233 -1.509539 0.092497 2 6 0 -0.098782 -0.836750 0.878835 3 6 0 -0.052731 0.608896 1.047939 4 6 0 -1.075645 1.485836 0.415980 5 6 0 -1.821343 0.827686 -0.747213 6 6 0 -2.318046 -0.567263 -0.356008 7 1 0 -3.041995 -0.472051 0.458360 8 1 0 -2.850663 -1.029447 -1.186918 9 1 0 -1.170656 0.776794 -1.624768 10 1 0 -2.665061 1.458962 -1.026833 11 1 0 -1.773364 1.701939 1.242808 12 1 0 -0.637222 2.451585 0.155801 13 1 0 0.501586 0.994340 1.897421 14 35 0 1.508245 -0.004484 -0.271226 15 1 0 0.453876 -1.433049 1.596535 16 1 0 -0.738494 -2.040821 -0.753338 17 1 0 -1.567909 -2.304500 0.741666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2192486 1.2758507 1.1282144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.7885036572 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 275 RedAO= T EigKep= 1.40D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273838/Gau-72903.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.57343817 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 275 NBasis= 275 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 275 NOA= 40 NOB= 40 NVA= 235 NVB= 235 **** Warning!!: The largest alpha MO coefficient is 0.63643574D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=738033501. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.74D-14 1.85D-09 XBig12= 9.82D+01 4.81D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.74D-14 1.85D-09 XBig12= 1.77D+01 6.60D-01. 51 vectors produced by pass 2 Test12= 1.74D-14 1.85D-09 XBig12= 6.21D-01 1.09D-01. 51 vectors produced by pass 3 Test12= 1.74D-14 1.85D-09 XBig12= 5.29D-03 7.18D-03. 51 vectors produced by pass 4 Test12= 1.74D-14 1.85D-09 XBig12= 1.21D-05 3.89D-04. 36 vectors produced by pass 5 Test12= 1.74D-14 1.85D-09 XBig12= 1.41D-08 1.22D-05. 5 vectors produced by pass 6 Test12= 1.74D-14 1.85D-09 XBig12= 1.46D-11 3.59D-07. 3 vectors produced by pass 7 Test12= 1.74D-14 1.85D-09 XBig12= 1.90D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 299 with 54 vectors. Isotropic polarizability for W= 0.000000 82.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.04398 -62.69751 -56.51774 -56.51403 -56.51256 Alpha occ. eigenvalues -- -10.45845 -10.45669 -10.36317 -10.36244 -10.33300 Alpha occ. eigenvalues -- -10.33276 -8.91533 -6.74731 -6.73538 -6.73078 Alpha occ. eigenvalues -- -2.85749 -2.85515 -2.85144 -2.84198 -2.84170 Alpha occ. eigenvalues -- -1.09141 -0.98490 -0.95322 -0.92020 -0.82317 Alpha occ. eigenvalues -- -0.80587 -0.72129 -0.71331 -0.65456 -0.63042 Alpha occ. eigenvalues -- -0.62312 -0.59912 -0.59103 -0.58258 -0.53438 Alpha occ. eigenvalues -- -0.52705 -0.50708 -0.50260 -0.50046 -0.48805 Alpha virt. eigenvalues -- -0.27905 -0.24169 -0.15001 -0.11650 -0.11320 Alpha virt. eigenvalues -- -0.11023 -0.09603 -0.09574 -0.08169 -0.07384 Alpha virt. eigenvalues -- -0.07056 -0.05222 -0.04885 -0.04741 -0.03934 Alpha virt. eigenvalues -- -0.03747 -0.03452 -0.02851 -0.01266 -0.01053 Alpha virt. eigenvalues -- -0.00242 0.00151 0.00461 0.01234 0.02160 Alpha virt. eigenvalues -- 0.02859 0.03377 0.03554 0.04401 0.04813 Alpha virt. eigenvalues -- 0.05831 0.06380 0.07472 0.08132 0.08451 Alpha virt. eigenvalues -- 0.09752 0.10782 0.10961 0.11032 0.11763 Alpha virt. eigenvalues -- 0.13397 0.14003 0.15387 0.15670 0.17051 Alpha virt. eigenvalues -- 0.17755 0.18124 0.19360 0.20066 0.21394 Alpha virt. eigenvalues -- 0.22653 0.23769 0.25888 0.27354 0.28453 Alpha virt. eigenvalues -- 0.29286 0.29946 0.32683 0.33932 0.34617 Alpha virt. eigenvalues -- 0.36494 0.37308 0.38257 0.39291 0.40028 Alpha virt. eigenvalues -- 0.42194 0.43213 0.43640 0.44879 0.45898 Alpha virt. eigenvalues -- 0.47601 0.48213 0.48594 0.49783 0.51261 Alpha virt. eigenvalues -- 0.51662 0.54539 0.54965 0.55703 0.57220 Alpha virt. eigenvalues -- 0.59087 0.59253 0.60065 0.63063 0.64022 Alpha virt. eigenvalues -- 0.66550 0.68241 0.69687 0.72370 0.74429 Alpha virt. eigenvalues -- 0.78148 0.79542 0.82932 0.86823 0.89943 Alpha virt. eigenvalues -- 0.91071 0.94294 0.96666 0.99876 1.00101 Alpha virt. eigenvalues -- 1.01674 1.03838 1.05030 1.06519 1.09137 Alpha virt. eigenvalues -- 1.10947 1.11613 1.12909 1.14437 1.17209 Alpha virt. eigenvalues -- 1.18989 1.22064 1.23517 1.25483 1.28065 Alpha virt. eigenvalues -- 1.29179 1.32592 1.32989 1.43533 1.52949 Alpha virt. eigenvalues -- 1.55408 1.59389 1.62895 1.64795 1.66852 Alpha virt. eigenvalues -- 1.67856 1.69740 1.71200 1.72861 1.74602 Alpha virt. eigenvalues -- 1.75600 1.78055 1.79113 1.80720 1.84234 Alpha virt. eigenvalues -- 1.88408 1.90681 1.91597 1.97580 1.98795 Alpha virt. eigenvalues -- 2.00176 2.04838 2.06826 2.08504 2.11347 Alpha virt. eigenvalues -- 2.13012 2.15590 2.17973 2.20544 2.21519 Alpha virt. eigenvalues -- 2.24268 2.30439 2.31323 2.33537 2.39543 Alpha virt. eigenvalues -- 2.42027 2.45955 2.55569 2.57445 2.59344 Alpha virt. eigenvalues -- 2.61712 2.62248 2.63866 2.64873 2.67475 Alpha virt. eigenvalues -- 2.68794 2.70846 2.75146 2.77924 2.80191 Alpha virt. eigenvalues -- 2.89990 2.93842 2.97745 3.08339 3.08817 Alpha virt. eigenvalues -- 3.11414 3.13305 3.15724 3.17039 3.19584 Alpha virt. eigenvalues -- 3.23125 3.26674 3.27425 3.30517 3.30752 Alpha virt. eigenvalues -- 3.33726 3.34235 3.36219 3.39725 3.40504 Alpha virt. eigenvalues -- 3.42837 3.44297 3.45705 3.46618 3.47496 Alpha virt. eigenvalues -- 3.49799 3.51232 3.55114 3.56079 3.59417 Alpha virt. eigenvalues -- 3.62631 3.67770 3.73004 3.78052 3.81907 Alpha virt. eigenvalues -- 4.03397 4.04399 4.09988 4.15260 4.18445 Alpha virt. eigenvalues -- 4.19349 4.32854 4.33745 4.35433 4.52992 Alpha virt. eigenvalues -- 6.01446 6.03633 6.10028 6.14829 6.17731 Alpha virt. eigenvalues -- 6.67387 7.39473 7.44097 7.60560 23.64540 Alpha virt. eigenvalues -- 23.66527 23.71938 23.77897 23.87120 23.90377 Alpha virt. eigenvalues -- 47.87029 289.58965 289.64363 289.828821020.70510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270802 0.270411 -0.004801 -0.010573 -0.006096 0.075309 2 C 0.270411 5.141427 0.294935 -0.082926 -0.102429 0.029933 3 C -0.004801 0.294935 5.095494 0.293641 0.011315 -0.135243 4 C -0.010573 -0.082926 0.293641 5.312956 0.125255 -0.001053 5 C -0.006096 -0.102429 0.011315 0.125255 5.276792 0.137873 6 C 0.075309 0.029933 -0.135243 -0.001053 0.137873 5.364157 7 H -0.042185 0.004350 -0.013316 0.009398 -0.033712 0.426675 8 H -0.035667 0.004964 0.003098 0.006467 -0.035838 0.424607 9 H 0.019732 -0.011483 0.005929 -0.058177 0.462730 -0.060717 10 H -0.001697 0.003982 0.006859 -0.026386 0.411967 -0.025770 11 H 0.015392 -0.022616 -0.032563 0.403811 -0.024364 -0.008939 12 H 0.002004 0.005462 -0.016800 0.411448 -0.028611 -0.001644 13 H -0.008820 -0.036516 0.417472 -0.027693 0.012556 0.006283 14 Br -0.047768 0.120993 0.185047 -0.099532 0.021194 0.028778 15 H -0.020964 0.412744 -0.034994 0.000989 0.001805 0.008757 16 H 0.435639 -0.010808 -0.013707 0.010035 0.004789 -0.055171 17 H 0.418993 -0.055616 0.015167 -0.003142 0.006255 -0.036208 7 8 9 10 11 12 1 C -0.042185 -0.035667 0.019732 -0.001697 0.015392 0.002004 2 C 0.004350 0.004964 -0.011483 0.003982 -0.022616 0.005462 3 C -0.013316 0.003098 0.005929 0.006859 -0.032563 -0.016800 4 C 0.009398 0.006467 -0.058177 -0.026386 0.403811 0.411448 5 C -0.033712 -0.035838 0.462730 0.411967 -0.024364 -0.028611 6 C 0.426675 0.424607 -0.060717 -0.025770 -0.008939 -0.001644 7 H 0.541739 -0.029232 0.005497 -0.007297 0.000539 0.000030 8 H -0.029232 0.524460 -0.004870 -0.003730 -0.000039 -0.000179 9 H 0.005497 -0.004870 0.523227 -0.027171 0.004852 -0.005234 10 H -0.007297 -0.003730 -0.027171 0.519322 -0.006771 -0.003262 11 H 0.000539 -0.000039 0.004852 -0.006771 0.501934 -0.023887 12 H 0.000030 -0.000179 -0.005234 -0.003262 -0.023887 0.493136 13 H -0.000245 0.000055 -0.000264 -0.000098 -0.002765 -0.003559 14 Br -0.002636 0.000795 -0.004075 0.001523 0.005184 -0.012686 15 H -0.000385 -0.000152 -0.000113 0.000063 -0.000085 -0.000147 16 H 0.005152 -0.008456 -0.000250 -0.000119 -0.000173 0.000080 17 H -0.010482 0.000004 -0.000262 -0.000120 -0.000015 0.000047 13 14 15 16 17 1 C -0.008820 -0.047768 -0.020964 0.435639 0.418993 2 C -0.036516 0.120993 0.412744 -0.010808 -0.055616 3 C 0.417472 0.185047 -0.034994 -0.013707 0.015167 4 C -0.027693 -0.099532 0.000989 0.010035 -0.003142 5 C 0.012556 0.021194 0.001805 0.004789 0.006255 6 C 0.006283 0.028778 0.008757 -0.055171 -0.036208 7 H -0.000245 -0.002636 -0.000385 0.005152 -0.010482 8 H 0.000055 0.000795 -0.000152 -0.008456 0.000004 9 H -0.000264 -0.004075 -0.000113 -0.000250 -0.000262 10 H -0.000098 0.001523 0.000063 -0.000119 -0.000120 11 H -0.002765 0.005184 -0.000085 -0.000173 -0.000015 12 H -0.003559 -0.012686 -0.000147 0.000080 0.000047 13 H 0.452399 -0.014439 -0.002694 -0.000187 0.000048 14 Br -0.014439 34.556043 -0.018908 -0.021664 0.005082 15 H -0.002694 -0.018908 0.451186 0.000199 -0.005795 16 H -0.000187 -0.021664 0.000199 0.495955 -0.025471 17 H 0.000048 0.005082 -0.005795 -0.025471 0.515517 Mulliken charges: 1 1 C -0.329711 2 C 0.033194 3 C -0.077531 4 C -0.264519 5 C -0.241480 6 C -0.177627 7 H 0.146112 8 H 0.153714 9 H 0.150649 10 H 0.158707 11 H 0.190506 12 H 0.183804 13 H 0.208466 14 Br 0.297069 15 H 0.208492 16 H 0.184158 17 H 0.175997 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030444 2 C 0.241686 3 C 0.130935 4 C 0.109792 5 C 0.067875 6 C 0.122198 14 Br 0.297069 APT charges: 1 1 C -0.068773 2 C 0.389001 3 C 0.399648 4 C -0.095827 5 C 0.065232 6 C 0.086499 7 H -0.005727 8 H 0.017010 9 H 0.002495 10 H 0.024290 11 H 0.052160 12 H 0.058973 13 H 0.057230 14 Br -0.141202 15 H 0.055848 16 H 0.064151 17 H 0.038992 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034370 2 C 0.444849 3 C 0.456878 4 C 0.015305 5 C 0.092017 6 C 0.097782 14 Br -0.141202 Electronic spatial extent (au): = 1091.6106 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6383 Y= -0.2462 Z= 2.2123 Tot= 2.7638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3103 YY= -44.0867 ZZ= -46.4876 XY= 0.0194 XZ= -0.3789 YZ= 0.2770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9846 YY= 0.2082 ZZ= -2.1927 XY= 0.0194 XZ= -0.3789 YZ= 0.2770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.6564 YYY= -1.2085 ZZZ= -0.3960 XYY= 7.3812 XXY= 0.7995 XXZ= -8.4107 XZZ= 15.2714 YZZ= -0.5291 YYZ= 2.0234 XYZ= -0.6176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.8794 YYYY= -317.0771 ZZZZ= -181.8874 XXXY= -1.9961 XXXZ= -18.5457 YYYX= 1.3751 YYYZ= -2.1396 ZZZX= -9.1043 ZZZY= 3.0460 XXYY= -168.2642 XXZZ= -145.7834 YYZZ= -79.3499 XXYZ= 0.7522 YYXZ= -4.4358 ZZXY= -0.0346 N-N= 5.247885036572D+02 E-N=-7.729397992464D+03 KE= 2.804632396830D+03 Exact polarizability: 96.229 0.500 80.171 -4.285 0.417 71.048 Approx polarizability: 153.150 2.014 120.161 -25.708 0.487 122.687 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.6166 -7.1358 0.0019 0.0030 0.0062 2.6995 Low frequencies --- 89.1181 172.2520 208.8929 Diagonal vibrational polarizability: 11.5569839 23.7832198 6.5327896 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 89.1080 172.2515 208.8927 Red. masses -- 2.5508 3.6532 3.3765 Frc consts -- 0.0119 0.0639 0.0868 IR Inten -- 2.0846 14.5300 8.3373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.14 -0.20 -0.06 0.07 -0.15 0.02 0.12 2 6 0.02 -0.01 0.08 -0.10 -0.16 -0.02 -0.07 0.02 -0.01 3 6 0.04 -0.02 0.07 0.07 -0.16 -0.04 -0.02 0.01 -0.05 4 6 0.02 -0.03 0.09 0.14 -0.07 -0.09 -0.13 -0.04 0.07 5 6 0.16 0.01 -0.03 0.10 -0.08 -0.06 -0.16 0.04 0.04 6 6 0.11 -0.00 -0.16 -0.11 0.04 0.09 -0.12 -0.02 -0.10 7 1 -0.10 -0.01 -0.34 -0.03 0.22 0.14 -0.30 -0.11 -0.26 8 1 0.32 0.00 -0.30 -0.25 0.04 0.17 0.10 -0.02 -0.24 9 1 0.28 0.06 0.05 0.12 -0.28 -0.03 -0.18 0.15 0.02 10 1 0.19 0.02 -0.11 0.20 0.02 -0.16 -0.19 0.03 0.13 11 1 -0.06 -0.15 0.05 0.14 0.08 -0.14 -0.09 -0.20 0.15 12 1 -0.03 0.02 0.20 0.27 -0.16 -0.17 -0.25 0.04 0.14 13 1 0.07 -0.02 0.05 -0.01 -0.23 0.04 0.01 0.02 -0.08 14 35 -0.06 0.01 -0.03 0.02 0.08 0.01 0.11 -0.00 -0.01 15 1 0.07 -0.02 0.03 -0.02 -0.22 -0.14 -0.03 0.01 -0.05 16 1 -0.01 -0.30 0.32 -0.30 -0.17 0.08 -0.20 -0.25 0.26 17 1 -0.16 0.18 0.32 -0.22 0.00 0.14 -0.21 0.20 0.32 4 5 6 A A A Frequencies -- 297.7477 392.1365 408.1935 Red. masses -- 1.9650 2.4446 3.0885 Frc consts -- 0.1026 0.2215 0.3032 IR Inten -- 7.2817 13.6747 27.6579 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.00 0.03 -0.03 0.00 0.03 -0.00 2 6 -0.02 -0.04 0.05 -0.19 0.00 0.24 0.11 -0.00 -0.11 3 6 0.10 -0.03 -0.07 0.12 0.02 -0.07 0.24 0.03 -0.24 4 6 0.14 0.03 -0.07 -0.01 -0.04 0.04 -0.03 -0.08 0.01 5 6 -0.12 0.05 0.07 0.03 -0.04 0.01 -0.01 0.01 -0.04 6 6 0.04 -0.06 -0.09 -0.04 -0.01 -0.02 -0.01 0.04 0.02 7 1 -0.09 -0.22 -0.18 -0.07 -0.04 -0.04 0.06 0.11 0.07 8 1 0.20 -0.02 -0.21 0.02 -0.02 -0.05 -0.08 -0.01 0.09 9 1 -0.35 0.24 -0.11 0.09 -0.08 0.06 -0.03 0.03 -0.06 10 1 -0.25 0.02 0.38 0.08 -0.00 -0.07 -0.01 0.03 -0.00 11 1 0.28 0.28 -0.02 -0.01 -0.24 0.08 -0.03 -0.61 0.15 12 1 0.27 -0.08 -0.27 -0.16 0.04 0.10 -0.39 0.14 0.25 13 1 0.07 -0.03 -0.05 0.16 0.06 -0.12 0.22 0.05 -0.24 14 35 -0.03 0.01 0.02 0.01 0.01 -0.02 -0.04 -0.00 0.05 15 1 -0.02 -0.04 0.05 -0.21 0.00 0.27 0.08 -0.00 -0.08 16 1 0.08 -0.09 0.07 0.26 0.44 -0.16 -0.12 -0.08 0.01 17 1 -0.03 -0.01 0.01 0.05 -0.30 -0.43 0.01 0.12 0.11 7 8 9 A A A Frequencies -- 464.4587 512.7934 673.9618 Red. masses -- 2.8351 4.4167 1.9660 Frc consts -- 0.3603 0.6843 0.5262 IR Inten -- 8.7724 2.8091 12.3549 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.06 0.03 0.28 0.02 -0.04 -0.05 -0.06 2 6 -0.00 -0.13 0.15 0.19 0.03 0.08 -0.12 0.12 -0.04 3 6 -0.10 -0.12 -0.03 0.06 -0.04 0.23 0.04 0.09 0.12 4 6 -0.07 -0.05 -0.05 0.07 -0.25 -0.07 0.10 -0.05 -0.01 5 6 -0.07 0.15 -0.14 -0.11 -0.05 -0.12 0.03 -0.05 -0.04 6 6 0.15 0.12 0.05 -0.16 0.05 -0.07 0.04 -0.06 -0.03 7 1 0.34 0.27 0.20 -0.24 0.05 -0.14 0.29 0.11 0.18 8 1 -0.08 -0.00 0.26 0.01 -0.16 -0.06 -0.30 -0.01 0.17 9 1 -0.23 0.35 -0.26 -0.24 -0.09 -0.21 -0.26 0.20 -0.26 10 1 -0.24 0.04 0.14 -0.02 0.16 0.09 -0.12 -0.05 0.40 11 1 -0.14 -0.21 -0.07 0.00 -0.15 -0.14 -0.04 -0.31 -0.04 12 1 -0.03 -0.01 0.20 0.09 -0.26 -0.06 -0.14 0.09 0.16 13 1 -0.14 -0.02 -0.05 0.00 0.13 0.19 0.00 0.00 0.19 14 35 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 15 1 0.03 -0.07 0.18 0.18 -0.16 -0.07 -0.18 0.07 -0.05 16 1 0.07 -0.08 0.10 0.03 0.39 -0.04 0.02 -0.22 0.08 17 1 -0.12 0.02 0.00 0.08 0.17 -0.09 -0.07 0.10 0.11 10 11 12 A A A Frequencies -- 775.7310 797.4620 843.0641 Red. masses -- 1.5507 4.0814 2.0565 Frc consts -- 0.5498 1.5292 0.8612 IR Inten -- 9.4838 6.2508 19.0788 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.09 0.04 0.24 0.03 0.06 -0.10 -0.08 2 6 -0.05 -0.01 0.04 -0.15 0.08 -0.11 0.07 0.04 0.08 3 6 0.07 -0.01 -0.00 -0.15 -0.09 -0.14 -0.09 0.03 -0.05 4 6 -0.09 -0.02 0.06 0.04 -0.17 -0.07 0.07 -0.13 -0.05 5 6 -0.05 -0.05 0.01 0.08 -0.10 0.17 0.01 0.05 0.09 6 6 0.04 0.01 -0.06 0.18 0.06 0.09 -0.11 0.05 -0.03 7 1 0.31 0.04 0.19 -0.04 -0.12 -0.08 -0.01 -0.09 0.07 8 1 -0.25 -0.04 0.16 0.45 0.10 -0.10 -0.19 0.23 -0.07 9 1 0.15 -0.05 0.16 -0.04 -0.08 0.08 0.09 -0.14 0.16 10 1 0.02 -0.04 -0.18 0.01 -0.14 0.28 0.23 0.29 -0.01 11 1 0.06 0.36 0.07 0.09 -0.21 -0.00 0.15 -0.16 0.05 12 1 0.09 -0.19 -0.29 0.01 -0.15 -0.03 0.03 -0.09 0.04 13 1 0.15 0.00 -0.06 -0.31 -0.14 -0.04 -0.16 0.24 -0.11 14 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.08 -0.12 -0.03 -0.23 0.08 -0.06 -0.15 0.26 0.44 16 1 0.05 -0.32 0.17 -0.02 0.14 0.07 -0.00 -0.35 0.05 17 1 -0.15 0.38 0.16 0.05 0.27 0.07 -0.06 0.14 0.14 13 14 15 A A A Frequencies -- 865.1220 893.9302 988.2745 Red. masses -- 1.9744 1.8366 1.4461 Frc consts -- 0.8706 0.8647 0.8322 IR Inten -- 14.9292 5.3573 6.8092 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 0.01 0.01 -0.02 0.11 -0.04 0.06 -0.01 2 6 -0.09 0.01 -0.02 -0.03 0.10 -0.07 0.10 -0.02 0.01 3 6 -0.01 -0.08 -0.01 -0.05 -0.03 -0.08 -0.02 -0.03 -0.04 4 6 0.10 0.09 0.02 0.00 -0.10 0.10 0.02 0.07 0.07 5 6 -0.07 0.08 -0.08 0.04 0.06 -0.05 0.02 -0.09 -0.03 6 6 -0.08 -0.09 0.03 -0.05 -0.06 -0.06 -0.01 -0.03 -0.03 7 1 -0.05 -0.28 0.08 0.12 0.24 0.05 0.00 0.16 -0.04 8 1 0.01 -0.23 0.06 -0.25 -0.23 0.16 -0.05 -0.14 0.05 9 1 0.04 -0.24 0.02 0.13 0.33 0.00 -0.06 0.10 -0.10 10 1 0.08 0.17 -0.33 0.05 0.13 0.06 -0.12 -0.21 0.11 11 1 0.07 -0.21 0.08 0.17 0.27 0.14 0.06 0.06 0.11 12 1 0.08 0.19 0.37 0.29 -0.27 -0.05 0.05 0.07 0.08 13 1 -0.13 -0.30 0.16 0.06 -0.03 -0.16 -0.13 -0.19 0.11 14 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 15 1 -0.13 -0.01 -0.02 0.05 0.21 -0.05 -0.45 0.19 0.62 16 1 0.15 -0.16 0.16 0.17 0.24 0.02 -0.26 0.06 -0.12 17 1 0.20 0.17 0.19 0.24 -0.24 -0.02 -0.05 0.09 0.00 16 17 18 A A A Frequencies -- 994.6920 1011.1655 1035.4936 Red. masses -- 1.5841 1.7336 1.4322 Frc consts -- 0.9235 1.0443 0.9048 IR Inten -- 7.6619 9.0025 4.4930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.04 -0.08 -0.04 -0.04 0.09 -0.04 -0.02 2 6 -0.02 0.04 -0.05 -0.01 0.05 -0.03 -0.05 0.02 -0.03 3 6 0.12 0.02 0.03 -0.02 0.02 0.04 0.04 -0.03 0.02 4 6 -0.05 -0.07 -0.01 0.06 -0.07 0.06 -0.07 -0.02 0.04 5 6 -0.07 0.04 -0.02 -0.11 0.02 -0.09 0.06 0.00 -0.05 6 6 0.05 0.07 0.02 0.11 0.00 0.07 -0.05 0.05 0.07 7 1 -0.04 0.04 -0.06 -0.05 -0.13 -0.06 -0.24 -0.04 -0.09 8 1 0.15 0.05 -0.03 0.30 -0.07 -0.00 0.18 0.13 -0.12 9 1 0.10 -0.04 0.11 0.05 -0.20 0.04 -0.18 -0.01 -0.22 10 1 0.01 0.06 -0.23 -0.09 -0.07 -0.34 0.01 0.06 0.21 11 1 0.12 0.08 0.08 0.17 0.02 0.13 -0.36 0.19 -0.29 12 1 -0.13 -0.11 -0.26 0.27 -0.11 0.23 0.11 -0.12 -0.06 13 1 -0.45 -0.27 0.55 0.38 0.25 -0.32 0.39 -0.14 -0.16 14 35 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.23 0.13 0.18 -0.14 0.10 0.12 -0.26 0.05 0.16 16 1 -0.03 0.03 -0.06 -0.19 0.01 -0.12 -0.07 -0.15 -0.03 17 1 0.07 -0.13 -0.00 -0.22 0.01 -0.07 0.26 0.04 0.19 19 20 21 A A A Frequencies -- 1068.5624 1118.3304 1151.7577 Red. masses -- 2.0013 1.5719 1.1889 Frc consts -- 1.3463 1.1583 0.9292 IR Inten -- 0.4013 3.8373 15.9611 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.05 0.00 0.01 0.09 0.07 -0.01 -0.00 2 6 -0.01 0.05 -0.00 0.01 -0.03 -0.09 -0.05 -0.06 0.00 3 6 -0.03 -0.04 -0.02 -0.02 -0.05 0.08 -0.02 0.04 0.03 4 6 0.05 0.04 0.06 0.01 0.02 -0.09 0.02 0.00 -0.02 5 6 -0.08 -0.15 -0.01 -0.05 0.02 0.08 -0.00 -0.02 -0.02 6 6 -0.02 0.17 -0.08 0.03 0.01 -0.08 -0.03 0.03 0.01 7 1 0.03 0.25 -0.05 0.19 0.04 0.07 -0.15 0.31 -0.13 8 1 -0.15 0.43 -0.14 -0.16 0.01 0.05 0.04 -0.02 -0.01 9 1 -0.17 -0.32 -0.07 0.10 -0.05 0.19 0.14 0.25 0.07 10 1 -0.18 -0.32 -0.09 0.09 0.13 -0.10 -0.12 -0.20 -0.06 11 1 0.09 -0.04 0.12 -0.08 -0.16 -0.11 0.34 -0.07 0.29 12 1 0.08 0.05 0.15 -0.26 0.12 -0.17 -0.12 0.05 -0.08 13 1 0.09 -0.21 -0.02 0.48 -0.09 -0.22 0.00 0.28 -0.09 14 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.26 0.19 -0.10 -0.45 -0.07 0.24 -0.16 -0.28 -0.10 16 1 0.29 0.01 0.12 0.16 0.15 0.08 -0.22 -0.07 -0.11 17 1 0.04 -0.10 -0.03 0.07 -0.13 -0.05 0.39 -0.01 0.21 22 23 24 A A A Frequencies -- 1192.9960 1217.8515 1257.4319 Red. masses -- 1.1371 1.5857 1.2718 Frc consts -- 0.9535 1.3857 1.1848 IR Inten -- 3.3821 3.1299 5.2787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.02 0.04 -0.00 0.06 -0.02 0.01 -0.02 2 6 0.03 0.01 -0.01 -0.01 -0.11 -0.07 0.03 0.01 -0.03 3 6 0.04 -0.01 -0.01 -0.02 0.12 -0.03 -0.01 -0.03 0.03 4 6 -0.03 -0.01 -0.02 0.02 -0.00 0.09 -0.04 -0.00 -0.02 5 6 0.01 0.04 0.02 0.00 -0.05 -0.03 0.06 0.01 -0.06 6 6 0.00 -0.04 -0.01 -0.00 0.06 -0.02 -0.05 -0.01 0.09 7 1 0.09 -0.13 0.08 0.04 -0.09 0.03 -0.14 -0.17 0.02 8 1 -0.19 0.43 -0.14 0.07 -0.15 0.05 0.06 0.18 -0.09 9 1 -0.00 -0.03 0.01 -0.22 -0.30 -0.18 0.03 0.22 -0.10 10 1 -0.19 -0.31 -0.15 0.19 0.30 0.19 -0.09 -0.14 0.03 11 1 -0.12 0.03 -0.11 0.00 0.15 0.04 0.34 -0.01 0.32 12 1 0.33 -0.09 0.29 0.03 -0.02 0.03 -0.17 0.02 -0.18 13 1 -0.20 0.26 0.03 -0.25 0.37 0.01 0.10 -0.06 -0.04 14 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.26 -0.23 0.01 -0.33 -0.33 -0.01 -0.10 0.00 0.07 16 1 0.14 0.05 0.09 0.24 0.00 0.15 0.54 -0.06 0.31 17 1 0.25 -0.07 0.09 -0.16 -0.08 -0.15 -0.27 0.04 -0.14 25 26 27 A A A Frequencies -- 1298.1006 1358.7738 1361.3244 Red. masses -- 1.1440 1.3067 1.4539 Frc consts -- 1.1358 1.4214 1.5874 IR Inten -- 2.4088 0.9049 15.2274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.09 0.01 -0.06 -0.06 -0.04 -0.05 2 6 0.01 -0.00 0.03 -0.00 -0.02 -0.01 0.04 0.09 0.04 3 6 -0.03 -0.01 0.00 0.01 -0.06 0.01 0.01 -0.06 -0.00 4 6 -0.02 0.00 0.03 0.03 0.01 0.05 -0.08 0.05 -0.06 5 6 0.02 0.01 -0.06 0.02 0.05 0.02 -0.01 -0.01 0.03 6 6 0.04 -0.03 -0.02 0.01 0.04 -0.02 0.05 -0.04 0.01 7 1 0.20 -0.33 0.15 -0.01 0.03 -0.03 -0.11 0.50 -0.20 8 1 -0.11 0.36 -0.13 0.11 -0.35 0.14 0.05 -0.10 0.05 9 1 -0.19 -0.25 -0.20 -0.14 -0.27 -0.07 -0.17 -0.29 -0.07 10 1 0.13 0.22 0.07 -0.12 -0.19 -0.07 0.22 0.34 0.14 11 1 0.25 0.04 0.26 -0.09 0.01 -0.06 0.18 -0.05 0.20 12 1 -0.21 0.03 -0.21 -0.23 0.04 -0.24 0.20 -0.02 0.18 13 1 0.06 -0.07 -0.03 -0.13 0.31 -0.07 0.02 -0.07 -0.00 14 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.07 0.00 -0.01 0.13 0.26 0.12 -0.16 -0.27 -0.10 16 1 -0.27 0.09 -0.14 0.28 -0.05 0.16 0.22 0.03 0.04 17 1 0.30 -0.05 0.14 0.42 -0.05 0.19 0.10 0.05 0.14 28 29 30 A A A Frequencies -- 1374.9015 1394.0652 1412.3890 Red. masses -- 1.6650 1.4725 1.4693 Frc consts -- 1.8544 1.6860 1.7269 IR Inten -- 0.3002 0.8452 19.2179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.05 0.05 0.04 0.01 -0.03 0.07 -0.01 2 6 0.03 -0.03 0.03 -0.01 -0.03 -0.01 -0.04 -0.11 -0.04 3 6 -0.04 0.04 -0.05 -0.02 0.04 -0.01 0.03 0.06 0.04 4 6 0.10 -0.01 0.08 0.03 -0.06 0.03 -0.07 -0.02 -0.08 5 6 -0.10 -0.06 -0.06 0.02 0.11 0.02 -0.01 -0.03 0.01 6 6 0.06 -0.05 0.06 0.00 -0.12 0.02 0.01 -0.01 0.00 7 1 -0.12 0.22 -0.12 -0.09 0.55 -0.15 0.06 0.10 0.03 8 1 -0.03 0.38 -0.12 -0.09 0.21 -0.11 0.06 0.03 -0.05 9 1 0.26 0.30 0.18 -0.18 -0.43 -0.10 0.04 0.04 0.04 10 1 0.15 0.31 0.03 -0.15 -0.18 -0.11 0.11 0.16 0.10 11 1 -0.27 0.05 -0.26 0.01 0.20 -0.06 0.19 0.18 0.10 12 1 -0.19 0.06 -0.15 -0.27 0.06 -0.06 0.17 0.03 0.44 13 1 -0.05 -0.11 0.02 0.06 -0.10 0.00 0.11 -0.04 0.05 14 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.01 -0.07 0.02 0.02 0.04 0.02 0.25 0.46 0.21 16 1 0.25 -0.05 0.16 -0.09 -0.12 0.03 0.01 -0.27 0.20 17 1 0.26 -0.03 0.09 -0.21 -0.03 -0.22 0.28 -0.20 -0.14 31 32 33 A A A Frequencies -- 1420.5997 1442.2600 1465.3635 Red. masses -- 1.4912 1.0967 1.2942 Frc consts -- 1.7730 1.3441 1.6373 IR Inten -- 12.8212 39.5414 10.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.03 0.01 -0.04 0.00 0.00 -0.03 -0.01 2 6 -0.05 0.00 -0.06 -0.01 0.00 -0.01 -0.03 -0.11 -0.03 3 6 0.06 -0.13 0.05 0.03 -0.06 0.00 -0.01 0.10 0.01 4 6 -0.02 0.08 0.02 0.01 -0.04 -0.03 -0.02 -0.00 -0.00 5 6 -0.02 -0.03 -0.02 -0.00 -0.02 -0.00 0.01 0.02 0.01 6 6 0.01 -0.06 0.02 -0.01 0.00 0.00 0.01 -0.03 0.00 7 1 -0.03 0.19 -0.04 0.03 -0.02 0.03 -0.05 0.06 -0.06 8 1 -0.06 0.27 -0.12 0.02 0.03 -0.03 -0.08 0.06 0.01 9 1 -0.02 0.09 -0.03 0.01 0.08 0.00 -0.04 -0.07 -0.02 10 1 0.15 0.22 0.01 0.04 0.04 0.00 -0.02 -0.03 -0.02 11 1 -0.08 -0.23 0.04 0.09 0.55 -0.10 -0.01 -0.24 0.07 12 1 0.09 -0.04 -0.21 -0.38 0.27 0.39 0.25 -0.16 -0.11 13 1 -0.23 0.61 -0.09 -0.06 0.15 -0.04 0.09 -0.14 0.06 14 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.09 0.33 0.10 0.01 0.04 0.01 0.12 0.19 0.11 16 1 -0.10 0.04 -0.06 0.10 0.30 -0.15 0.26 0.49 -0.17 17 1 -0.22 0.06 -0.09 -0.12 0.24 0.24 -0.08 0.40 0.43 34 35 36 A A A Frequencies -- 1501.4416 1506.0538 2966.4934 Red. masses -- 1.0848 1.0848 1.0734 Frc consts -- 1.4409 1.4498 5.5656 IR Inten -- 12.4931 9.4083 12.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 3 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.05 -0.02 -0.06 5 6 -0.01 0.03 -0.07 -0.01 0.01 -0.03 -0.00 0.00 0.00 6 6 0.03 0.01 -0.00 -0.07 -0.02 -0.00 -0.00 0.00 0.00 7 1 -0.18 -0.14 -0.17 0.44 0.25 0.39 0.00 -0.00 -0.01 8 1 -0.25 0.02 0.15 0.52 -0.02 -0.36 0.00 0.00 0.00 9 1 0.43 -0.36 0.30 0.20 -0.15 0.15 0.05 -0.00 -0.06 10 1 -0.25 -0.03 0.59 -0.12 -0.02 0.25 0.00 -0.01 0.00 11 1 0.02 0.02 0.01 -0.02 -0.06 -0.00 -0.64 0.20 0.72 12 1 -0.01 0.02 0.02 0.03 -0.02 -0.05 0.06 0.09 -0.04 13 1 -0.02 0.05 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 14 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 0.03 0.01 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 16 1 -0.02 0.01 -0.02 0.03 0.05 -0.02 -0.00 0.00 0.00 17 1 -0.02 0.00 -0.01 -0.02 0.04 0.05 0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 3029.6407 3036.8200 3048.9928 Red. masses -- 1.0707 1.0701 1.0664 Frc consts -- 5.7903 5.8143 5.8410 IR Inten -- 10.4084 0.6640 12.2048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 -0.00 0.03 0.00 -0.01 0.01 0.01 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 5 6 -0.01 -0.00 0.01 -0.02 -0.00 0.03 0.01 0.01 -0.06 6 6 0.02 0.00 -0.02 0.05 0.00 -0.03 0.03 0.00 -0.01 7 1 -0.24 0.03 0.27 -0.47 0.07 0.54 -0.29 0.04 0.33 8 1 -0.05 -0.05 -0.09 -0.07 -0.07 -0.13 -0.09 -0.08 -0.17 9 1 0.09 -0.01 -0.13 0.30 -0.03 -0.39 -0.46 0.04 0.60 10 1 -0.02 0.01 -0.00 -0.09 0.06 -0.02 0.28 -0.20 0.07 11 1 0.01 -0.00 -0.01 0.02 -0.00 -0.02 -0.03 0.01 0.04 12 1 -0.00 -0.01 0.00 -0.02 -0.04 0.01 0.04 0.10 -0.03 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.02 -0.02 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 16 1 -0.11 0.10 0.20 0.12 -0.14 -0.24 0.09 -0.10 -0.18 17 1 0.32 0.63 -0.52 -0.12 -0.23 0.20 -0.00 0.00 0.01 40 41 42 A A A Frequencies -- 3064.0729 3080.7231 3099.9836 Red. masses -- 1.0898 1.0866 1.0964 Frc consts -- 6.0284 6.0761 6.2077 IR Inten -- 5.0162 1.1549 4.5482 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.04 -0.07 0.03 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.08 0.05 0.00 6 6 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 7 1 -0.14 0.02 0.16 0.01 -0.00 -0.01 0.02 -0.00 -0.03 8 1 -0.11 -0.10 -0.18 0.02 0.01 0.03 0.10 0.09 0.16 9 1 -0.03 0.00 0.04 0.06 -0.01 -0.09 0.18 -0.01 -0.26 10 1 0.05 -0.03 0.01 -0.02 0.01 -0.01 0.71 -0.53 0.23 11 1 -0.00 0.00 0.00 0.06 -0.04 -0.08 0.02 -0.01 -0.03 12 1 0.01 0.02 -0.01 0.39 0.87 -0.25 -0.01 -0.02 0.01 13 1 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 14 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.35 0.42 0.69 0.00 -0.00 -0.01 -0.01 0.01 0.02 17 1 -0.12 -0.26 0.19 0.00 -0.00 0.00 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 3103.5458 3166.8688 3177.8938 Red. masses -- 1.0984 1.0903 1.0919 Frc consts -- 6.2332 6.4424 6.4968 IR Inten -- 3.3519 5.9586 6.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.02 -0.02 0.03 -0.04 0.04 -0.05 3 6 0.00 -0.00 -0.00 -0.04 -0.03 -0.06 -0.02 -0.02 -0.04 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.02 -0.03 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.22 0.02 0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.44 0.38 0.69 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.09 0.00 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.11 0.08 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 12 1 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 0.01 -0.00 13 1 0.00 0.00 0.00 0.44 0.30 0.66 0.27 0.19 0.41 14 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 -0.27 0.29 -0.35 0.43 -0.47 0.55 16 1 -0.06 0.07 0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.02 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.03 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 160.99659 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.609448 1414.539473 1599.643870 X 0.999588 -0.000116 0.028707 Y 0.000027 0.999995 0.003099 Z -0.028707 -0.003097 0.999583 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15450 0.06123 0.05415 Rotational constants (GHZ): 3.21925 1.27585 1.12821 Zero-point vibrational energy 387241.5 (Joules/Mol) 92.55293 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.21 247.83 300.55 428.39 564.20 (Kelvin) 587.30 668.25 737.80 969.68 1116.10 1147.37 1212.98 1244.72 1286.17 1421.91 1431.14 1454.84 1489.84 1537.42 1609.03 1657.12 1716.46 1752.22 1809.16 1867.68 1954.97 1958.64 1978.18 2005.75 2032.11 2043.93 2075.09 2108.33 2160.24 2166.88 4268.12 4358.98 4369.31 4386.82 4408.52 4432.47 4460.18 4465.31 4556.42 4572.28 Zero-point correction= 0.147492 (Hartree/Particle) Thermal correction to Energy= 0.154555 Thermal correction to Enthalpy= 0.155499 Thermal correction to Gibbs Free Energy= 0.115231 Sum of electronic and zero-point Energies= -2808.425946 Sum of electronic and thermal Energies= -2808.418883 Sum of electronic and thermal Enthalpies= -2808.417939 Sum of electronic and thermal Free Energies= -2808.458207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.985 26.660 84.751 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.138 Rotational 0.889 2.981 28.630 Vibrational 95.207 20.698 14.983 Vibration 1 0.602 1.957 3.680 Vibration 2 0.626 1.877 2.411 Vibration 3 0.642 1.827 2.053 Vibration 4 0.691 1.678 1.430 Vibration 5 0.760 1.487 0.992 Vibration 6 0.773 1.452 0.933 Vibration 7 0.822 1.329 0.753 Vibration 8 0.868 1.222 0.627 Q Log10(Q) Ln(Q) Total Bot 0.993821D-53 -53.002692 -122.043208 Total V=0 0.690368D+15 14.839081 34.168246 Vib (Bot) 0.306997D-66 -66.512866 -153.151533 Vib (Bot) 1 0.230772D+01 0.363184 0.836262 Vib (Bot) 2 0.116909D+01 0.067847 0.156222 Vib (Bot) 3 0.951225D+00 -0.021717 -0.050004 Vib (Bot) 4 0.639524D+00 -0.194143 -0.447031 Vib (Bot) 5 0.457126D+00 -0.339964 -0.782796 Vib (Bot) 6 0.434012D+00 -0.362499 -0.834684 Vib (Bot) 7 0.364853D+00 -0.437882 -1.008261 Vib (Bot) 8 0.316848D+00 -0.499149 -1.149333 Vib (V=0) 0.213259D+02 1.328907 3.059921 Vib (V=0) 1 0.286127D+01 0.456559 1.051265 Vib (V=0) 2 0.177152D+01 0.248346 0.571838 Vib (V=0) 3 0.157463D+01 0.197178 0.454020 Vib (V=0) 4 0.131178D+01 0.117862 0.271387 Vib (V=0) 5 0.117747D+01 0.070950 0.163367 Vib (V=0) 6 0.116209D+01 0.065241 0.150222 Vib (V=0) 7 0.111897D+01 0.048817 0.112404 Vib (V=0) 8 0.109194D+01 0.038199 0.087956 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.802932D+08 7.904679 18.201196 Rotational 0.403176D+06 5.605495 12.907129 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027730 0.000000935 0.000002319 2 6 -0.000058804 0.000079551 -0.000067315 3 6 0.000035151 0.000017123 0.000028643 4 6 -0.000001663 -0.000000045 -0.000003065 5 6 0.000007342 -0.000004309 -0.000006404 6 6 -0.000011585 -0.000001837 0.000008188 7 1 0.000003177 0.000002778 -0.000000011 8 1 0.000000625 0.000003994 0.000003592 9 1 -0.000002071 -0.000000898 -0.000000368 10 1 0.000001297 -0.000004755 0.000003615 11 1 -0.000001255 -0.000001815 -0.000003641 12 1 -0.000001310 -0.000000267 -0.000001530 13 1 -0.000005788 -0.000002888 -0.000002398 14 35 0.000010035 -0.000075352 0.000028650 15 1 0.000006235 -0.000009666 0.000009391 16 1 -0.000003268 -0.000000707 0.000002672 17 1 -0.000005848 -0.000001843 -0.000002339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079551 RMS 0.000022057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058323 RMS 0.000008029 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 --- 0.00097 0.00446 0.00795 0.00999 0.01589 Eigenvalues --- 0.02405 0.02654 0.03205 0.03526 0.03728 Eigenvalues --- 0.03872 0.04019 0.05138 0.05247 0.05828 Eigenvalues --- 0.06197 0.06964 0.07245 0.07378 0.07812 Eigenvalues --- 0.08374 0.09640 0.10187 0.10371 0.10997 Eigenvalues --- 0.11625 0.16314 0.19188 0.20374 0.24745 Eigenvalues --- 0.25056 0.25513 0.28374 0.29376 0.31606 Eigenvalues --- 0.32212 0.32505 0.32953 0.33049 0.33645 Eigenvalues --- 0.33850 0.34053 0.34294 0.35400 0.35616 Angle between quadratic step and forces= 59.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028309 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83270 -0.00001 0.00000 -0.00022 -0.00022 2.83249 R2 2.91339 -0.00001 0.00000 -0.00009 -0.00009 2.91331 R3 2.06620 0.00000 0.00000 0.00004 0.00004 2.06624 R4 2.07126 0.00000 0.00000 0.00003 0.00003 2.07129 R5 2.75188 0.00003 0.00000 0.00010 0.00010 2.75198 R6 4.05206 0.00006 0.00000 0.00158 0.00158 4.05364 R7 2.04937 -0.00000 0.00000 -0.00001 -0.00001 2.04936 R8 2.81230 0.00000 0.00000 0.00008 0.00008 2.81238 R9 2.05055 -0.00000 0.00000 -0.00001 -0.00001 2.05054 R10 4.03229 0.00003 0.00000 -0.00005 -0.00005 4.03224 R11 2.89211 -0.00000 0.00000 0.00002 0.00002 2.89213 R12 2.08484 -0.00000 0.00000 -0.00002 -0.00002 2.08481 R13 2.06368 -0.00000 0.00000 -0.00001 -0.00001 2.06367 R14 2.89421 0.00000 0.00000 -0.00000 -0.00000 2.89420 R15 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R16 2.06020 -0.00000 0.00000 -0.00001 -0.00001 2.06019 R17 2.06695 0.00000 0.00000 0.00001 0.00001 2.06696 R18 2.05946 -0.00000 0.00000 -0.00001 -0.00001 2.05945 A1 1.99413 0.00000 0.00000 -0.00003 -0.00003 1.99410 A2 1.90671 -0.00000 0.00000 -0.00006 -0.00006 1.90665 A3 1.84288 -0.00000 0.00000 0.00006 0.00006 1.84293 A4 1.95124 0.00000 0.00000 0.00001 0.00001 1.95126 A5 1.93612 0.00000 0.00000 0.00015 0.00015 1.93628 A6 1.82194 -0.00000 0.00000 -0.00014 -0.00014 1.82180 A7 2.12864 0.00000 0.00000 0.00006 0.00006 2.12870 A8 2.02089 0.00001 0.00000 -0.00004 -0.00004 2.02084 A9 2.05901 0.00001 0.00000 0.00028 0.00028 2.05929 A10 2.04080 -0.00001 0.00000 -0.00001 -0.00001 2.04079 A11 1.75833 -0.00001 0.00000 -0.00045 -0.00045 1.75788 A12 2.11056 -0.00001 0.00000 -0.00012 -0.00012 2.11043 A13 2.04845 0.00000 0.00000 -0.00008 -0.00008 2.04837 A14 2.06491 0.00001 0.00000 0.00003 0.00003 2.06494 A15 1.99291 -0.00000 0.00000 -0.00005 -0.00005 1.99286 A16 1.78481 -0.00001 0.00000 -0.00009 -0.00009 1.78472 A17 1.98695 0.00001 0.00000 -0.00001 -0.00001 1.98694 A18 1.80479 0.00000 0.00000 0.00007 0.00007 1.80486 A19 1.92445 -0.00000 0.00000 -0.00000 -0.00000 1.92445 A20 1.92378 -0.00000 0.00000 -0.00008 -0.00008 1.92371 A21 1.97669 -0.00000 0.00000 -0.00002 -0.00002 1.97667 A22 1.83302 0.00000 0.00000 0.00005 0.00005 1.83307 A23 1.93432 -0.00000 0.00000 -0.00010 -0.00010 1.93422 A24 1.91769 0.00000 0.00000 0.00005 0.00005 1.91774 A25 1.89970 -0.00000 0.00000 -0.00001 -0.00001 1.89970 A26 1.93428 0.00000 0.00000 -0.00002 -0.00002 1.93425 A27 1.91976 0.00000 0.00000 0.00007 0.00007 1.91983 A28 1.85624 -0.00000 0.00000 0.00001 0.00001 1.85626 A29 1.97389 0.00000 0.00000 -0.00012 -0.00012 1.97377 A30 1.90054 0.00000 0.00000 0.00004 0.00004 1.90057 A31 1.89899 -0.00000 0.00000 0.00000 0.00000 1.89900 A32 1.90239 0.00000 0.00000 0.00003 0.00003 1.90242 A33 1.92839 -0.00000 0.00000 0.00006 0.00006 1.92845 A34 1.85574 -0.00000 0.00000 -0.00001 -0.00001 1.85573 D1 -0.12827 -0.00000 0.00000 -0.00077 -0.00077 -0.12904 D2 -1.54604 0.00001 0.00000 -0.00015 -0.00015 -1.54619 D3 2.65305 0.00000 0.00000 0.00028 0.00028 2.65332 D4 2.07199 -0.00000 0.00000 -0.00082 -0.00082 2.07117 D5 0.65422 0.00001 0.00000 -0.00020 -0.00020 0.65402 D6 -1.42988 0.00000 0.00000 0.00023 0.00023 -1.42965 D7 -2.26065 -0.00001 0.00000 -0.00098 -0.00098 -2.26162 D8 2.60477 0.00000 0.00000 -0.00036 -0.00036 2.60441 D9 0.52067 -0.00000 0.00000 0.00007 0.00007 0.52074 D10 0.64419 0.00000 0.00000 0.00063 0.00063 0.64483 D11 -1.47347 0.00000 0.00000 0.00065 0.00065 -1.47282 D12 2.79398 0.00000 0.00000 0.00064 0.00064 2.79462 D13 -1.53261 0.00000 0.00000 0.00073 0.00073 -1.53188 D14 2.63292 0.00000 0.00000 0.00074 0.00074 2.63366 D15 0.61719 0.00000 0.00000 0.00073 0.00073 0.61792 D16 2.72471 0.00000 0.00000 0.00079 0.00079 2.72550 D17 0.60704 0.00000 0.00000 0.00081 0.00081 0.60785 D18 -1.40869 0.00000 0.00000 0.00080 0.00080 -1.40789 D19 -0.02275 0.00000 0.00000 0.00060 0.00060 -0.02215 D20 2.74969 0.00000 0.00000 0.00010 0.00010 2.74979 D21 -2.80761 -0.00001 0.00000 -0.00049 -0.00049 -2.80810 D22 -0.03517 -0.00001 0.00000 -0.00099 -0.00099 -0.03616 D23 -0.34518 -0.00000 0.00000 -0.00028 -0.00028 -0.34545 D24 1.74219 -0.00000 0.00000 -0.00033 -0.00033 1.74186 D25 -2.58896 -0.00000 0.00000 -0.00024 -0.00024 -2.58920 D26 -3.11423 0.00000 0.00000 0.00025 0.00025 -3.11399 D27 -1.02687 -0.00000 0.00000 0.00020 0.00020 -1.02667 D28 0.92517 0.00000 0.00000 0.00029 0.00029 0.92545 D29 1.06717 0.00000 0.00000 0.00040 0.00040 1.06757 D30 -3.12865 0.00000 0.00000 0.00034 0.00034 -3.12831 D31 -1.17661 0.00000 0.00000 0.00043 0.00043 -1.17618 D32 0.84721 0.00000 0.00000 0.00015 0.00015 0.84736 D33 -1.29641 0.00000 0.00000 0.00021 0.00021 -1.29620 D34 2.96064 0.00000 0.00000 0.00017 0.00017 2.96081 D35 -1.17139 -0.00000 0.00000 0.00012 0.00012 -1.17127 D36 2.96817 0.00000 0.00000 0.00018 0.00018 2.96835 D37 0.94203 0.00000 0.00000 0.00014 0.00014 0.94218 D38 3.06411 0.00000 0.00000 0.00012 0.00012 3.06422 D39 0.92048 0.00000 0.00000 0.00018 0.00018 0.92066 D40 -1.10565 0.00000 0.00000 0.00014 0.00014 -1.10551 D41 -1.01119 -0.00000 0.00000 -0.00033 -0.00033 -1.01152 D42 1.10543 0.00000 0.00000 -0.00034 -0.00034 1.10509 D43 3.13855 -0.00000 0.00000 -0.00030 -0.00030 3.13826 D44 1.12280 -0.00000 0.00000 -0.00035 -0.00035 1.12245 D45 -3.04377 0.00000 0.00000 -0.00036 -0.00036 -3.04414 D46 -1.01065 -0.00000 0.00000 -0.00032 -0.00032 -1.01097 D47 -3.11273 -0.00000 0.00000 -0.00031 -0.00031 -3.11303 D48 -0.99611 0.00000 0.00000 -0.00032 -0.00032 -0.99643 D49 1.03701 0.00000 0.00000 -0.00027 -0.00027 1.03674 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-7.747132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.499 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5417 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4562 -DE/DX = 0.0 ! ! R6 R(2,14) 2.1443 -DE/DX = 0.0001 ! ! R7 R(2,15) 1.0845 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0851 -DE/DX = 0.0 ! ! R10 R(3,14) 2.1338 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5304 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1032 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0921 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5315 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0937 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0902 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2554 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.2462 -DE/DX = 0.0 ! ! A3 A(2,1,17) 105.5892 -DE/DX = 0.0 ! ! A4 A(6,1,16) 111.7979 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.9318 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.3895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.962 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.7882 -DE/DX = 0.0 ! ! A9 A(1,2,15) 117.9725 -DE/DX = 0.0 ! ! A10 A(3,2,15) 116.929 -DE/DX = 0.0 ! ! A11 A(14,2,15) 100.7449 -DE/DX = 0.0 ! ! A12 A(2,3,4) 120.926 -DE/DX = 0.0 ! ! A13 A(2,3,13) 117.3674 -DE/DX = 0.0 ! ! A14 A(4,3,13) 118.3104 -DE/DX = 0.0 ! ! A15 A(4,3,14) 114.1855 -DE/DX = 0.0 ! ! A16 A(13,3,14) 102.2622 -DE/DX = 0.0 ! ! A17 A(3,4,5) 113.8439 -DE/DX = 0.0 ! ! A18 A(3,4,11) 103.4071 -DE/DX = 0.0 ! ! A19 A(3,4,12) 110.2631 -DE/DX = 0.0 ! ! A20 A(5,4,11) 110.2246 -DE/DX = 0.0 ! ! A21 A(5,4,12) 113.2559 -DE/DX = 0.0 ! ! A22 A(11,4,12) 105.0243 -DE/DX = 0.0 ! ! A23 A(4,5,6) 110.8283 -DE/DX = 0.0 ! ! A24 A(4,5,9) 109.8755 -DE/DX = 0.0 ! ! A25 A(4,5,10) 108.8448 -DE/DX = 0.0 ! ! A26 A(6,5,9) 110.826 -DE/DX = 0.0 ! ! A27 A(6,5,10) 109.994 -DE/DX = 0.0 ! ! A28 A(9,5,10) 106.355 -DE/DX = 0.0 ! ! A29 A(1,6,5) 113.0957 -DE/DX = 0.0 ! ! A30 A(1,6,7) 108.8927 -DE/DX = 0.0 ! ! A31 A(1,6,8) 108.8043 -DE/DX = 0.0 ! ! A32 A(5,6,7) 108.9989 -DE/DX = 0.0 ! ! A33 A(5,6,8) 110.4885 -DE/DX = 0.0 ! ! A34 A(7,6,8) 106.3261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -7.3493 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -88.5818 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 152.0083 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 118.7165 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) 37.4841 -DE/DX = 0.0 ! ! D6 D(16,1,2,15) -81.9259 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -129.5255 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) 149.242 -DE/DX = 0.0 ! ! D9 D(17,1,2,15) 29.8321 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 36.9095 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -84.4237 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 160.0835 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -87.8118 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) 150.855 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) 35.3622 -DE/DX = 0.0 ! ! D16 D(17,1,6,5) 156.1141 -DE/DX = 0.0 ! ! D17 D(17,1,6,7) 34.781 -DE/DX = 0.0 ! ! D18 D(17,1,6,8) -80.7119 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -1.3036 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 157.5454 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) -160.8644 -DE/DX = 0.0 ! ! D22 D(15,2,3,13) -2.0153 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -19.7771 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 99.8201 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) -148.3365 -DE/DX = 0.0 ! ! D26 D(13,3,4,5) -178.4325 -DE/DX = 0.0 ! ! D27 D(13,3,4,11) -58.8353 -DE/DX = 0.0 ! ! D28 D(13,3,4,12) 53.0081 -DE/DX = 0.0 ! ! D29 D(14,3,4,5) 61.1444 -DE/DX = 0.0 ! ! D30 D(14,3,4,11) -179.2584 -DE/DX = 0.0 ! ! D31 D(14,3,4,12) -67.415 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 48.5417 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -74.279 -DE/DX = 0.0 ! ! D34 D(3,4,5,10) 169.6321 -DE/DX = 0.0 ! ! D35 D(11,4,5,6) -67.1158 -DE/DX = 0.0 ! ! D36 D(11,4,5,9) 170.0635 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 53.9746 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) 175.5603 -DE/DX = 0.0 ! ! D39 D(12,4,5,9) 52.7396 -DE/DX = 0.0 ! ! D40 D(12,4,5,10) -63.3493 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -57.9367 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 63.3365 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 179.8257 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 64.3316 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) -174.3952 -DE/DX = 0.0 ! ! D46 D(9,5,6,8) -57.9061 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) -178.3461 -DE/DX = 0.0 ! ! D48 D(10,5,6,7) -57.0729 -DE/DX = 0.0 ! ! D49 D(10,5,6,8) 59.4163 -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 0.108738D+01 0.276385D+01 0.921920D+01 x -0.122041D+00 -0.310197D+00 -0.103470D+01 y 0.108035D+01 0.274598D+01 0.915962D+01 z 0.183944D-01 0.467539D-01 0.155954D+00 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 0.824826D+02 0.122227D+02 0.135995D+02 aniso 0.233228D+02 0.345608D+01 0.384541D+01 xx 0.798529D+02 0.118330D+02 0.131660D+02 yx 0.506022D+01 0.749847D+00 0.834318D+00 yy 0.856383D+02 0.126903D+02 0.141199D+02 zx 0.267315D-02 0.396121D-03 0.440744D-03 zy -0.121300D+02 -0.179748D+01 -0.199996D+01 zz 0.819566D+02 0.121447D+02 0.135128D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07433878 -0.07344968 0.13027274 6 0.56340287 -2.86016866 -0.00834694 6 3.11450775 -3.89126845 -0.04748327 6 5.35892622 -2.19721798 -0.00513901 6 4.78902834 0.51903120 -0.81847624 6 2.46075901 1.54034742 0.56445510 1 2.85997776 1.61295815 2.59118697 1 2.06798060 3.47629912 -0.01794735 1 4.52063795 0.59769492 -2.86617683 1 6.42799847 1.69598341 -0.40256964 1 5.95995054 -2.24088535 1.99070914 1 6.91873476 -3.05109970 -1.05235467 1 3.35380997 -5.83769270 0.55162215 35 1.43399030 -4.31625867 -3.68816582 1 -0.94219583 -4.12971071 0.55853391 1 -0.95767476 0.52172257 -1.55788867 1 -1.28026405 0.17769684 1.67691609 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108738D+01 0.276385D+01 0.921920D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108738D+01 0.276385D+01 0.921920D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.824826D+02 0.122227D+02 0.135995D+02 aniso 0.233228D+02 0.345608D+01 0.384541D+01 xx 0.807470D+02 0.119655D+02 0.133134D+02 yx 0.127032D+01 0.188241D+00 0.209447D+00 yy 0.826727D+02 0.122508D+02 0.136309D+02 zx 0.416217D+01 0.616770D+00 0.686249D+00 zy 0.126357D+02 0.187242D+01 0.208335D+01 zz 0.840281D+02 0.124517D+02 0.138544D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C6H10Br1(1+)\ESSELMAN\1 0-Sep-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C6H10Br(+1) cyclohexene bromonium\\1,1\C,0.02685200 88,0.0716665241,0.0441979808\C,0.1289781368,-0.0160477203,1.5371419899 \C,1.4047362279,0.0954180184,2.2304141853\C,2.6735038298,0.2741846484, 1.4734327871\C,2.5815812356,-0.1443828854,0.0042163338\C,1.3419042564, 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SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 38 minutes 6.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 24.2 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:12:28 2025.