Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147373/Gau-2857440.inp" -scrdir="/scratch/webmo-1704971/147373/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2857441. 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 12-Sep-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- anti-staggered -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 2 D3 0 H 5 B6 4 A5 2 D4 0 H 5 B7 4 A6 2 D5 0 H 4 B8 2 A7 1 D6 0 H 4 B9 2 A8 1 D7 0 C 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 Br 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.09 B16 1.09 B17 1.09 B18 1.91 B19 1.09 A1 109.47117 A2 109.47124 A3 109.47118 A4 109.47118 A5 109.4712 A6 109.47121 A7 109.47122 A8 109.4712 A9 109.47126 A10 109.47125 A11 109.47123 A12 109.47121 A13 109.47122 A14 109.47118 A15 109.47119 A16 109.47118 A17 109.47124 A18 109.47116 D1 -119.99994 D2 -60.00003 D3 -59.99998 D4 179.99997 D5 59.99996 D6 179.99994 D7 59.99992 D8 120.00001 D9 151.65231 D10 -88.3477 D11 31.65226 D12 -60.00003 D13 -59.99999 D14 -179.99994 D15 60.00004 D16 60.00001 D17 179.99999 18 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,19) 1.91 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,4) 1.54 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(4,10) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.09 estimate D2E/DX2 ! ! R12 R(5,7) 1.09 estimate D2E/DX2 ! ! R13 R(5,8) 1.09 estimate D2E/DX2 ! ! R14 R(11,12) 1.09 estimate D2E/DX2 ! ! R15 R(11,13) 1.09 estimate D2E/DX2 ! ! R16 R(11,14) 1.09 estimate D2E/DX2 ! ! R17 R(15,16) 1.09 estimate D2E/DX2 ! ! R18 R(15,17) 1.09 estimate D2E/DX2 ! ! R19 R(15,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,11) 109.4713 estimate D2E/DX2 ! ! A13 A(2,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(2,4,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A20 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A21 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A22 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A23 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A24 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A25 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A26 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A27 A(2,11,14) 109.4712 estimate D2E/DX2 ! ! A28 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,14) 109.4713 estimate D2E/DX2 ! ! A30 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A31 A(1,15,16) 109.4712 estimate D2E/DX2 ! ! A32 A(1,15,17) 109.4712 estimate D2E/DX2 ! ! A33 A(1,15,18) 109.4712 estimate D2E/DX2 ! ! A34 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A36 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(15,1,2,4) -180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,4) -59.9999 estimate D2E/DX2 ! ! D6 D(19,1,2,11) -180.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(20,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(20,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,15,16) -60.0 estimate D2E/DX2 ! ! D11 D(2,1,15,17) -179.9999 estimate D2E/DX2 ! ! D12 D(2,1,15,18) 60.0 estimate D2E/DX2 ! ! D13 D(19,1,15,16) 180.0 estimate D2E/DX2 ! ! D14 D(19,1,15,17) 60.0 estimate D2E/DX2 ! ! D15 D(19,1,15,18) -60.0 estimate D2E/DX2 ! ! D16 D(20,1,15,16) 60.0 estimate D2E/DX2 ! ! D17 D(20,1,15,17) -59.9999 estimate D2E/DX2 ! ! D18 D(20,1,15,18) -180.0 estimate D2E/DX2 ! ! D19 D(1,2,4,5) -60.0 estimate D2E/DX2 ! ! D20 D(1,2,4,9) 179.9999 estimate D2E/DX2 ! ! D21 D(1,2,4,10) 59.9999 estimate D2E/DX2 ! ! D22 D(3,2,4,5) 180.0 estimate D2E/DX2 ! ! D23 D(3,2,4,9) 60.0 estimate D2E/DX2 ! ! D24 D(3,2,4,10) -60.0001 estimate D2E/DX2 ! ! D25 D(11,2,4,5) 60.0 estimate D2E/DX2 ! ! D26 D(11,2,4,9) -60.0 estimate D2E/DX2 ! ! D27 D(11,2,4,10) 179.9999 estimate D2E/DX2 ! ! D28 D(1,2,11,12) 151.6523 estimate D2E/DX2 ! ! D29 D(1,2,11,13) -88.3477 estimate D2E/DX2 ! ! D30 D(1,2,11,14) 31.6523 estimate D2E/DX2 ! ! D31 D(3,2,11,12) -88.3477 estimate D2E/DX2 ! ! D32 D(3,2,11,13) 31.6523 estimate D2E/DX2 ! ! D33 D(3,2,11,14) 151.6523 estimate D2E/DX2 ! ! D34 D(4,2,11,12) 31.6523 estimate D2E/DX2 ! ! D35 D(4,2,11,13) 151.6523 estimate D2E/DX2 ! ! D36 D(4,2,11,14) -88.3478 estimate D2E/DX2 ! ! D37 D(2,4,5,6) -60.0 estimate D2E/DX2 ! ! D38 D(2,4,5,7) 180.0 estimate D2E/DX2 ! ! D39 D(2,4,5,8) 60.0 estimate D2E/DX2 ! ! D40 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D41 D(9,4,5,7) -60.0 estimate D2E/DX2 ! ! D42 D(9,4,5,8) 180.0 estimate D2E/DX2 ! ! D43 D(10,4,5,6) -180.0 estimate D2E/DX2 ! ! D44 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D45 D(10,4,5,8) -60.0 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= 110 maximum allowed number of steps= 120. 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 1.540000 3 1 0 1.451927 0.000000 2.053334 4 6 0 -0.725962 -1.257406 2.053334 5 6 0 -2.177889 -1.257407 1.540001 6 1 0 -2.691720 -0.367426 1.903335 7 1 0 -2.691718 -2.147388 1.903334 8 1 0 -2.177889 -1.257406 0.450001 9 1 0 -0.725961 -1.257406 3.143333 10 1 0 -0.212131 -2.147387 1.689999 11 6 0 -0.513831 0.889981 1.903333 12 1 0 -0.956951 0.681578 2.877146 13 1 0 0.199565 1.708813 1.996508 14 1 0 -1.297936 1.169534 1.199679 15 6 0 0.725963 1.257405 -0.513333 16 1 0 0.212131 2.147387 -0.150000 17 1 0 0.725962 1.257406 -1.603333 18 1 0 1.753624 1.257406 -0.150001 19 35 0 0.900382 -1.559508 -0.636667 20 1 0 -1.027662 -0.000000 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.514810 1.540001 0.000000 4 C 2.514810 1.540000 2.514810 0.000000 5 C 2.948877 2.514810 3.875583 1.540001 0.000000 6 H 3.317083 2.740870 4.162609 2.163046 1.090000 7 H 3.934374 3.462461 4.669429 2.163046 1.089999 8 H 2.554755 2.740870 4.162609 2.163046 1.090000 9 H 3.462461 2.163046 2.740869 1.090000 2.163046 10 H 2.740870 2.163046 2.740870 1.090000 2.163046 11 C 2.163045 1.089999 2.163046 2.163046 2.740871 12 H 3.107777 1.779962 2.635509 2.119359 2.652981 13 H 2.635510 1.779963 2.119358 3.107778 3.828726 14 H 2.119358 1.779962 3.107777 2.635510 2.603877 15 C 1.540000 2.514810 2.948877 3.875583 4.355779 16 H 2.163046 2.740870 3.317084 4.162609 4.490091 17 H 2.163046 3.462461 3.934375 4.669430 4.963585 18 H 2.163046 2.740870 2.554755 4.162608 4.963585 19 Br 1.910000 2.825001 3.157906 3.157905 3.782182 20 H 1.090000 2.163046 3.462461 2.740871 2.554755 6 7 8 9 10 6 H 0.000000 7 H 1.779962 0.000000 8 H 1.779962 1.779962 0.000000 9 H 2.488749 2.488748 3.059761 0.000000 10 H 3.059761 2.488748 2.488748 1.779962 0.000000 11 C 2.514811 3.737486 3.080996 2.488749 3.059761 12 H 2.249031 3.458435 3.337871 1.970754 3.157074 13 H 3.560755 4.820632 4.103953 3.312139 3.890208 14 H 2.190892 3.666023 2.688191 3.161484 3.524393 15 C 4.490091 5.395687 3.960384 4.669430 4.162608 16 H 4.355780 5.576164 4.202952 4.828942 4.691553 17 H 5.159200 5.964048 4.355778 5.564459 4.828941 18 H 5.159200 5.964048 4.705430 4.828941 4.340784 19 Br 4.558055 4.438512 3.278394 4.126095 2.645120 20 H 2.835820 3.538098 1.888281 3.737486 3.080996 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090001 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 C 2.740870 3.828724 2.603875 2.652979 0.000000 16 H 2.514810 3.560753 2.190890 2.249029 1.090000 17 H 3.737485 4.820630 3.666022 3.458433 1.090000 18 H 3.080996 4.103951 2.688190 3.337870 1.089999 19 Br 3.801525 4.562788 4.255194 3.956316 2.825002 20 H 2.488748 3.312138 3.161483 1.970753 2.163046 16 17 18 19 20 16 H 0.000000 17 H 1.779962 0.000000 18 H 1.779963 1.779962 0.000000 19 Br 3.801527 2.983265 2.983265 0.000000 20 H 2.488748 2.488748 3.059760 2.494821 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 -0.040903 0.643291 0.420882 2 6 0 1.111639 0.468513 -0.585448 3 1 0 0.622810 0.845439 -1.996326 4 6 0 1.580344 -0.998416 -0.579430 5 6 0 2.069173 -1.375344 0.831447 6 1 0 2.899176 -0.727557 1.113521 7 1 0 2.400918 -2.413624 0.835707 8 1 0 1.253413 -1.251636 1.543720 9 1 0 2.396102 -1.122124 -1.291703 10 1 0 0.750340 -1.646204 -0.861504 11 6 0 1.941641 1.116300 -0.303374 12 1 0 2.878547 0.675553 -0.644033 13 1 0 1.811637 2.095190 -0.764866 14 1 0 1.964742 1.225946 0.780851 15 6 0 -0.509609 2.110220 0.414863 16 1 0 0.320395 2.758008 0.696938 17 1 0 -1.325367 2.233927 1.127136 18 1 0 -0.855598 2.377006 -0.583743 19 35 0 -1.495312 -0.491823 -0.073395 20 1 0 0.305086 0.376506 1.419489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4708162 1.2745470 0.9650525 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 562.0477570676 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.39D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2807.87908907 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88968 -61.85181 -56.37214 -56.36843 -56.36832 Alpha occ. eigenvalues -- -10.24127 -10.19935 -10.18741 -10.17874 -10.17740 Alpha occ. eigenvalues -- -10.15462 -8.56300 -6.51630 -6.50414 -6.50402 Alpha occ. eigenvalues -- -2.63213 -2.62863 -2.62853 -2.61883 -2.61882 Alpha occ. eigenvalues -- -0.92070 -0.80784 -0.75728 -0.71751 -0.63478 Alpha occ. eigenvalues -- -0.63081 -0.54276 -0.51397 -0.50018 -0.45817 Alpha occ. eigenvalues -- -0.45512 -0.42333 -0.39509 -0.39280 -0.38035 Alpha occ. eigenvalues -- -0.37059 -0.34561 -0.34154 -0.30353 -0.26946 Alpha occ. eigenvalues -- -0.26217 -0.25536 Alpha virt. eigenvalues -- 0.00386 0.03125 0.08589 0.10791 0.11676 Alpha virt. eigenvalues -- 0.12411 0.15522 0.16101 0.16561 0.17304 Alpha virt. eigenvalues -- 0.18036 0.19144 0.19740 0.21857 0.23245 Alpha virt. eigenvalues -- 0.23510 0.27547 0.30295 0.32733 0.33675 Alpha virt. eigenvalues -- 0.39733 0.43456 0.45622 0.47533 0.49114 Alpha virt. eigenvalues -- 0.49907 0.52127 0.53090 0.54248 0.56870 Alpha virt. eigenvalues -- 0.59319 0.60597 0.63329 0.65147 0.66116 Alpha virt. eigenvalues -- 0.67535 0.71340 0.73493 0.75743 0.77762 Alpha virt. eigenvalues -- 0.81583 0.82613 0.84822 0.86909 0.88077 Alpha virt. eigenvalues -- 0.89187 0.89416 0.90344 0.91661 0.93285 Alpha virt. eigenvalues -- 0.94865 0.96280 0.97174 0.99515 1.02407 Alpha virt. eigenvalues -- 1.03226 1.08816 1.10929 1.18617 1.21520 Alpha virt. eigenvalues -- 1.38657 1.39880 1.42516 1.46767 1.53721 Alpha virt. eigenvalues -- 1.58349 1.60976 1.63556 1.67017 1.71838 Alpha virt. eigenvalues -- 1.80020 1.82506 1.84215 1.87574 1.92500 Alpha virt. eigenvalues -- 1.96451 2.03025 2.05450 2.11490 2.13425 Alpha virt. eigenvalues -- 2.18871 2.23505 2.27380 2.29301 2.31673 Alpha virt. eigenvalues -- 2.32761 2.33563 2.37373 2.49919 2.53199 Alpha virt. eigenvalues -- 2.53510 2.66980 2.77122 2.80489 2.93049 Alpha virt. eigenvalues -- 3.40102 4.15448 4.22359 4.34031 4.39602 Alpha virt. eigenvalues -- 4.44166 4.66844 8.66978 73.69773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133098 0.388994 -0.030355 -0.062065 -0.014501 -0.000549 2 C 0.388994 4.968238 0.348828 0.435561 -0.051102 -0.011460 3 H -0.030355 0.348828 0.831966 -0.029805 0.003401 -0.000036 4 C -0.062065 0.435561 -0.029805 5.140961 0.354114 -0.041098 5 C -0.014501 -0.051102 0.003401 0.354114 5.135956 0.374323 6 H -0.000549 -0.011460 -0.000036 -0.041098 0.374323 0.573146 7 H 0.000255 0.005184 -0.000038 -0.027192 0.376225 -0.028236 8 H 0.001338 -0.005777 -0.000041 -0.039786 0.377465 -0.031880 9 H 0.005314 -0.030520 -0.002009 0.367443 -0.041813 -0.003853 10 H -0.006338 -0.039150 -0.002316 0.364915 -0.034903 0.005200 11 C -0.093287 0.253990 -0.075184 -0.105071 -0.005145 0.011120 12 H 0.017618 -0.062529 -0.000607 -0.045944 -0.005212 0.005062 13 H -0.012386 -0.042073 -0.035269 0.016289 0.000323 -0.000188 14 H -0.042476 -0.072684 0.011862 -0.010272 0.005045 -0.001959 15 C 0.350399 -0.053488 -0.008248 0.005847 0.000370 -0.000038 16 H -0.030505 -0.012222 0.000085 0.000008 -0.000006 -0.000018 17 H -0.030014 0.005610 0.000047 -0.000123 0.000005 0.000001 18 H -0.037591 -0.001102 0.007930 -0.000036 0.000010 -0.000001 19 Br 0.258504 -0.063461 0.001800 -0.018921 -0.001916 0.000056 20 H 0.360427 -0.038409 0.002911 -0.009811 0.005596 -0.000157 7 8 9 10 11 12 1 C 0.000255 0.001338 0.005314 -0.006338 -0.093287 0.017618 2 C 0.005184 -0.005777 -0.030520 -0.039150 0.253990 -0.062529 3 H -0.000038 -0.000041 -0.002009 -0.002316 -0.075184 -0.000607 4 C -0.027192 -0.039786 0.367443 0.364915 -0.105071 -0.045944 5 C 0.376225 0.377465 -0.041813 -0.034903 -0.005145 -0.005212 6 H -0.028236 -0.031880 -0.003853 0.005200 0.011120 0.005062 7 H 0.550619 -0.025613 -0.002952 -0.003176 -0.000208 -0.000484 8 H -0.025613 0.559615 0.005349 -0.003382 -0.002974 0.000810 9 H -0.002952 0.005349 0.589845 -0.027440 -0.013027 0.014159 10 H -0.003176 -0.003382 -0.027440 0.555227 0.012271 0.001802 11 C -0.000208 -0.002974 -0.013027 0.012271 5.312935 0.377491 12 H -0.000484 0.000810 0.014159 0.001802 0.377491 0.623025 13 H 0.000002 -0.000111 -0.000523 -0.000643 0.375087 -0.032031 14 H 0.000150 -0.000166 -0.000257 -0.000333 0.373498 -0.034610 15 C -0.000009 0.000090 -0.000157 0.000104 0.003380 0.000041 16 H 0.000000 -0.000021 -0.000008 -0.000017 0.009518 -0.000002 17 H -0.000000 0.000024 0.000003 -0.000008 -0.000564 0.000013 18 H 0.000000 -0.000008 -0.000005 -0.000007 -0.004297 -0.000118 19 Br -0.000093 0.003741 0.000535 0.014270 0.013547 -0.000731 20 H -0.000024 0.002872 -0.000005 0.000214 -0.013415 -0.000539 13 14 15 16 17 18 1 C -0.012386 -0.042476 0.350399 -0.030505 -0.030014 -0.037591 2 C -0.042073 -0.072684 -0.053488 -0.012222 0.005610 -0.001102 3 H -0.035269 0.011862 -0.008248 0.000085 0.000047 0.007930 4 C 0.016289 -0.010272 0.005847 0.000008 -0.000123 -0.000036 5 C 0.000323 0.005045 0.000370 -0.000006 0.000005 0.000010 6 H -0.000188 -0.001959 -0.000038 -0.000018 0.000001 -0.000001 7 H 0.000002 0.000150 -0.000009 0.000000 -0.000000 0.000000 8 H -0.000111 -0.000166 0.000090 -0.000021 0.000024 -0.000008 9 H -0.000523 -0.000257 -0.000157 -0.000008 0.000003 -0.000005 10 H -0.000643 -0.000333 0.000104 -0.000017 -0.000008 -0.000007 11 C 0.375087 0.373498 0.003380 0.009518 -0.000564 -0.004297 12 H -0.032031 -0.034610 0.000041 -0.000002 0.000013 -0.000118 13 H 0.585242 -0.027760 0.003177 -0.000550 -0.000028 0.000964 14 H -0.027760 0.634470 -0.005133 0.002739 -0.000243 0.001035 15 C 0.003177 -0.005133 5.156689 0.357146 0.373624 0.375260 16 H -0.000550 0.002739 0.357146 0.566482 -0.027272 -0.026895 17 H -0.000028 -0.000243 0.373624 -0.027272 0.543736 -0.026597 18 H 0.000964 0.001035 0.375260 -0.026895 -0.026597 0.534035 19 Br -0.000144 0.002095 -0.058819 0.005551 -0.000294 0.000301 20 H 0.000040 0.016263 -0.045171 -0.000978 -0.003272 0.005196 19 20 1 C 0.258504 0.360427 2 C -0.063461 -0.038409 3 H 0.001800 0.002911 4 C -0.018921 -0.009811 5 C -0.001916 0.005596 6 H 0.000056 -0.000157 7 H -0.000093 -0.000024 8 H 0.003741 0.002872 9 H 0.000535 -0.000005 10 H 0.014270 0.000214 11 C 0.013547 -0.013415 12 H -0.000731 -0.000539 13 H -0.000144 0.000040 14 H 0.002095 0.016263 15 C -0.058819 -0.045171 16 H 0.005551 -0.000978 17 H -0.000294 -0.003272 18 H 0.000301 0.005196 19 Br 35.026922 -0.041284 20 H -0.041284 0.581274 Mulliken charges: 1 1 C -0.155880 2 C 0.077572 3 H -0.024923 4 C -0.295013 5 C -0.478233 6 H 0.150567 7 H 0.155590 8 H 0.158454 9 H 0.139922 10 H 0.163709 11 C -0.429663 12 H 0.142789 13 H 0.170581 14 H 0.148736 15 C -0.455062 16 H 0.156965 17 H 0.165353 18 H 0.171926 19 Br -0.141661 20 H 0.178272 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022391 2 C 0.052649 4 C 0.008617 5 C -0.013622 11 C 0.032444 15 C 0.039182 19 Br -0.141661 Electronic spatial extent (au): = 1272.1831 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7983 Y= 1.0114 Z= 0.9012 Tot= 2.2515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3857 YY= -56.9927 ZZ= -59.1229 XY= -0.6831 XZ= -0.0210 YZ= 0.7935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8852 YY= 1.5077 ZZ= -0.6225 XY= -0.6831 XZ= -0.0210 YZ= 0.7935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.9955 YYY= -15.1675 ZZZ= 2.2975 XYY= -16.2518 XXY= -8.5063 XXZ= -3.0348 XZZ= -15.8853 YZZ= -3.7414 YYZ= -1.5958 XYZ= -0.5350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -858.3941 YYYY= -533.6570 ZZZZ= -205.3585 XXXY= 21.4297 XXXZ= 1.4825 YYYX= 21.2082 YYYZ= 0.6246 ZZZX= 2.5250 ZZZY= 4.6388 XXYY= -229.8555 XXZZ= -176.6948 YYZZ= -122.5553 XXYZ= 5.8747 YYXZ= 1.4157 ZZXY= 8.6208 N-N= 5.620477570676D+02 E-N=-7.804429859350D+03 KE= 2.791630336599D+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 0.037249461 0.016610358 0.000183289 2 6 0.393296142 -0.643311375 -0.236960841 3 1 -0.065921672 -0.014759852 -0.029600479 4 6 0.008574291 -0.026148186 -0.017377858 5 6 0.007596059 -0.005371402 0.007337636 6 1 -0.007423966 -0.000661934 -0.000455389 7 1 -0.003916613 -0.000902709 -0.000655152 8 1 -0.006582672 -0.004177911 -0.000471593 9 1 0.003400980 0.000474021 0.003773455 10 1 -0.001847091 -0.005504175 0.003999093 11 6 -0.331038885 0.635266278 0.273401932 12 1 -0.008663074 0.028561989 0.014125532 13 1 -0.017385738 0.025525348 0.002104557 14 1 -0.018098170 0.020699027 0.010411805 15 6 -0.005603895 -0.010498058 -0.005281059 16 1 0.000280343 0.004186660 -0.002665844 17 1 0.001532033 0.003035119 -0.002162443 18 1 0.002838784 0.001097583 0.000102858 19 35 0.010267340 -0.020550859 -0.019438602 20 1 0.001446342 -0.003569920 -0.000370897 ------------------------------------------------------------------- Cartesian Forces: Max 0.643311375 RMS 0.142895394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.856634248 RMS 0.086789555 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03840 Eigenvalues --- 0.04556 0.04568 0.04896 0.05255 0.05463 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.06189 Eigenvalues --- 0.07476 0.07655 0.08673 0.09602 0.09602 Eigenvalues --- 0.10358 0.11701 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16074 0.17480 0.17771 Eigenvalues --- 0.21948 0.23246 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 1.87198 RFO step: Lambda=-3.66246233D-01 EMin= 2.36817068D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.07010698 RMS(Int)= 0.00523541 Iteration 2 RMS(Cart)= 0.00915425 RMS(Int)= 0.00018684 Iteration 3 RMS(Cart)= 0.00003047 RMS(Int)= 0.00018489 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.02963 0.00000 0.02992 0.02992 2.94010 R2 2.91018 0.00111 0.00000 0.00112 0.00112 2.91130 R3 3.60938 0.02810 0.00000 0.03398 0.03398 3.64336 R4 2.05980 -0.00124 0.00000 -0.00114 -0.00114 2.05866 R5 2.91018 -0.07202 0.00000 -0.10084 -0.10084 2.80934 R6 2.91018 0.03334 0.00000 0.03367 0.03367 2.94385 R7 2.05980 0.85663 0.00000 0.25178 0.25178 2.31158 R8 2.91018 0.00782 0.00000 0.00790 0.00790 2.91808 R9 2.05980 0.00377 0.00000 0.00347 0.00347 2.06328 R10 2.05980 0.00229 0.00000 0.00211 0.00211 2.06191 R11 2.05980 0.00281 0.00000 0.00259 0.00259 2.06239 R12 2.05980 0.00236 0.00000 0.00218 0.00218 2.06198 R13 2.05980 0.00047 0.00000 0.00044 0.00044 2.06024 R14 2.05980 0.01068 0.00000 0.00984 0.00984 2.06964 R15 2.05980 0.00798 0.00000 0.00734 0.00734 2.06715 R16 2.05980 0.01161 0.00000 0.01069 0.01069 2.07049 R17 2.05980 0.00240 0.00000 0.00221 0.00221 2.06201 R18 2.05980 0.00216 0.00000 0.00199 0.00199 2.06179 R19 2.05980 0.00271 0.00000 0.00250 0.00250 2.06230 A1 1.91063 0.01303 0.00000 0.01536 0.01535 1.92598 A2 1.91063 0.00951 0.00000 0.01337 0.01343 1.92406 A3 1.91063 -0.00721 0.00000 -0.00843 -0.00839 1.90224 A4 1.91063 -0.01184 0.00000 -0.01356 -0.01372 1.89691 A5 1.91063 -0.00146 0.00000 -0.00209 -0.00210 1.90854 A6 1.91063 -0.00203 0.00000 -0.00464 -0.00468 1.90595 A7 1.91063 -0.01155 0.00000 -0.01894 -0.01904 1.89159 A8 1.91063 -0.00247 0.00000 -0.00245 -0.00295 1.90768 A9 1.91063 0.01044 0.00000 0.01642 0.01630 1.92693 A10 1.91063 -0.01018 0.00000 -0.01643 -0.01656 1.89407 A11 1.91063 -0.00153 0.00000 -0.00133 -0.00111 1.90952 A12 1.91063 0.01529 0.00000 0.02273 0.02263 1.93326 A13 1.91063 0.03454 0.00000 0.03954 0.03957 1.95020 A14 1.91063 -0.01398 0.00000 -0.01670 -0.01667 1.89396 A15 1.91063 -0.00449 0.00000 -0.00298 -0.00299 1.90765 A16 1.91063 -0.00818 0.00000 -0.00890 -0.00880 1.90184 A17 1.91063 -0.01159 0.00000 -0.01272 -0.01288 1.89776 A18 1.91063 0.00370 0.00000 0.00176 0.00160 1.91224 A19 1.91063 0.00818 0.00000 0.01044 0.01040 1.92103 A20 1.91063 0.00088 0.00000 0.00075 0.00075 1.91138 A21 1.91063 0.00792 0.00000 0.01004 0.00999 1.92063 A22 1.91063 -0.00570 0.00000 -0.00740 -0.00741 1.90323 A23 1.91063 -0.00510 0.00000 -0.00566 -0.00575 1.90489 A24 1.91063 -0.00618 0.00000 -0.00816 -0.00816 1.90247 A25 1.91063 0.03300 0.00000 0.04138 0.04061 1.95124 A26 1.91063 0.02936 0.00000 0.03664 0.03596 1.94659 A27 1.91063 0.02576 0.00000 0.03214 0.03151 1.94214 A28 1.91063 -0.03025 0.00000 -0.03768 -0.03845 1.87219 A29 1.91063 -0.02851 0.00000 -0.03552 -0.03619 1.87445 A30 1.91063 -0.02936 0.00000 -0.03695 -0.03745 1.87318 A31 1.91063 0.00472 0.00000 0.00595 0.00594 1.91657 A32 1.91063 0.00359 0.00000 0.00442 0.00441 1.91504 A33 1.91063 0.00058 0.00000 0.00075 0.00074 1.91138 A34 1.91063 -0.00438 0.00000 -0.00553 -0.00554 1.90509 A35 1.91063 -0.00208 0.00000 -0.00246 -0.00246 1.90817 A36 1.91063 -0.00243 0.00000 -0.00313 -0.00313 1.90750 D1 -1.04720 -0.00524 0.00000 -0.00960 -0.00960 -1.05680 D2 -3.14159 0.01581 0.00000 0.02362 0.02350 -3.11809 D3 1.04720 -0.00779 0.00000 -0.01277 -0.01284 1.03436 D4 1.04720 -0.00594 0.00000 -0.00862 -0.00850 1.03870 D5 -1.04720 0.01511 0.00000 0.02460 0.02461 -1.02259 D6 -3.14159 -0.00849 0.00000 -0.01179 -0.01174 3.12986 D7 3.14159 -0.00702 0.00000 -0.01128 -0.01122 3.13037 D8 1.04720 0.01403 0.00000 0.02194 0.02188 1.06908 D9 -1.04720 -0.00957 0.00000 -0.01446 -0.01446 -1.06166 D10 -1.04720 0.00403 0.00000 0.00542 0.00538 -1.04181 D11 -3.14159 0.00430 0.00000 0.00584 0.00580 -3.13579 D12 1.04720 0.00473 0.00000 0.00651 0.00647 1.05367 D13 3.14159 -0.00835 0.00000 -0.01205 -0.01199 3.12960 D14 1.04720 -0.00808 0.00000 -0.01163 -0.01157 1.03563 D15 -1.04720 -0.00765 0.00000 -0.01096 -0.01090 -1.05810 D16 1.04720 0.00228 0.00000 0.00323 0.00321 1.05041 D17 -1.04720 0.00255 0.00000 0.00365 0.00363 -1.04357 D18 -3.14159 0.00298 0.00000 0.00432 0.00430 -3.13729 D19 -1.04720 -0.01525 0.00000 -0.02461 -0.02467 -1.07186 D20 3.14159 -0.01782 0.00000 -0.02770 -0.02761 3.11398 D21 1.04720 -0.01104 0.00000 -0.01781 -0.01775 1.02944 D22 3.14159 0.00664 0.00000 0.01014 0.00999 -3.13160 D23 1.04720 0.00407 0.00000 0.00705 0.00704 1.05424 D24 -1.04720 0.01085 0.00000 0.01694 0.01690 -1.03029 D25 1.04720 0.00538 0.00000 0.00792 0.00787 1.05506 D26 -1.04720 0.00281 0.00000 0.00483 0.00492 -1.04228 D27 3.14159 0.00959 0.00000 0.01472 0.01478 -3.12681 D28 2.64683 0.01164 0.00000 0.01857 0.01866 2.66549 D29 -1.54196 0.01278 0.00000 0.02019 0.02037 -1.52158 D30 0.55244 0.01058 0.00000 0.01706 0.01714 0.56957 D31 -1.54196 0.00296 0.00000 0.00461 0.00458 -1.53738 D32 0.55244 0.00410 0.00000 0.00624 0.00629 0.55873 D33 2.64683 0.00190 0.00000 0.00311 0.00305 2.64989 D34 0.55244 -0.00109 0.00000 -0.00241 -0.00255 0.54989 D35 2.64683 0.00005 0.00000 -0.00079 -0.00083 2.64600 D36 -1.54196 -0.00215 0.00000 -0.00392 -0.00407 -1.54603 D37 -1.04720 0.00198 0.00000 0.00307 0.00301 -1.04418 D38 3.14159 0.00340 0.00000 0.00528 0.00525 -3.13635 D39 1.04720 0.00559 0.00000 0.00867 0.00866 1.05586 D40 1.04720 0.00100 0.00000 0.00138 0.00134 1.04854 D41 -1.04720 0.00243 0.00000 0.00359 0.00357 -1.04362 D42 3.14159 0.00461 0.00000 0.00699 0.00699 -3.13460 D43 -3.14159 -0.00658 0.00000 -0.00970 -0.00967 3.13192 D44 1.04720 -0.00515 0.00000 -0.00749 -0.00744 1.03976 D45 -1.04720 -0.00297 0.00000 -0.00410 -0.00402 -1.05122 Item Value Threshold Converged? Maximum Force 0.856634 0.000450 NO RMS Force 0.086790 0.000300 NO Maximum Displacement 0.312949 0.001800 NO RMS Displacement 0.077617 0.001200 NO Predicted change in Energy=-1.794132D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022714 0.001445 -0.023638 2 6 0 0.005649 -0.009451 1.532064 3 1 0 1.410657 -0.052619 2.015986 4 6 0 -0.728826 -1.289838 2.030015 5 6 0 -2.197601 -1.327915 1.554895 6 1 0 -2.736468 -0.457843 1.933948 7 1 0 -2.677771 -2.234202 1.927309 8 1 0 -2.238054 -1.326753 0.465416 9 1 0 -0.708615 -1.298762 3.121630 10 1 0 -0.213892 -2.172626 1.647833 11 6 0 -0.540745 0.997986 1.959645 12 1 0 -0.993523 0.829087 2.942467 13 1 0 0.167836 1.824505 2.066274 14 1 0 -1.336346 1.335139 1.285992 15 6 0 0.773900 1.242378 -0.542513 16 1 0 0.282744 2.148564 -0.184402 17 1 0 0.774609 1.242876 -1.633566 18 1 0 1.803520 1.222712 -0.181299 19 35 0 0.903406 -1.578000 -0.692108 20 1 0 -1.003291 0.021492 -0.389280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555834 0.000000 3 H 2.467665 1.486638 0.000000 4 C 2.539629 1.557818 2.471496 0.000000 5 C 3.031298 2.567718 3.854674 1.544180 0.000000 6 H 3.414114 2.807449 4.167683 2.175332 1.091368 7 H 4.012098 3.508059 4.634913 2.168124 1.091152 8 H 2.667275 2.811978 4.164225 2.174190 1.090231 9 H 3.481105 2.167767 2.695670 1.091838 2.161617 10 H 2.752523 2.177367 2.696131 1.091116 2.158073 11 C 2.289977 1.223234 2.216961 2.296621 2.884235 12 H 3.242762 1.921126 2.723207 2.322170 2.833340 13 H 2.777110 1.917050 2.251829 3.241057 3.974236 14 H 2.311042 1.915574 3.163035 2.795202 2.811748 15 C 1.540593 2.541881 2.937413 3.910013 4.453689 16 H 2.168774 2.771294 3.310454 4.213018 4.611201 17 H 2.167571 3.490106 3.924550 4.700721 5.060561 18 H 2.165091 2.772397 2.570773 4.197093 5.052627 19 Br 1.927983 2.865878 3.149264 3.187032 3.837683 20 H 1.089395 2.170364 3.408510 2.765485 2.650867 6 7 8 9 10 6 H 0.000000 7 H 1.777342 0.000000 8 H 1.777641 1.775936 0.000000 9 H 2.495981 2.485765 3.065198 0.000000 10 H 3.063614 2.480443 2.492156 1.783386 0.000000 11 C 2.634634 3.874916 3.243145 2.579427 3.202631 12 H 2.389802 3.640189 3.511735 2.154301 3.360682 13 H 3.696160 4.958820 4.275684 3.411267 4.037062 14 H 2.365369 3.866640 2.927813 3.271246 3.700709 15 C 4.620205 5.486407 4.085121 4.699063 4.175596 16 H 4.516238 5.694964 4.342178 4.878186 4.719790 17 H 5.286517 6.057130 4.481612 5.592116 4.838426 18 H 5.282994 6.039739 4.822067 4.855718 4.352470 19 Br 4.625971 4.485173 3.357344 4.149841 2.660312 20 H 2.937865 3.641239 2.018145 3.762498 3.096310 11 12 13 14 15 11 C 0.000000 12 H 1.095205 0.000000 13 H 1.093887 1.762761 0.000000 14 H 1.095656 1.765652 1.763769 0.000000 15 C 2.837043 3.929336 2.740795 2.793774 0.000000 16 H 2.568833 3.625905 2.276787 2.333489 1.091169 17 H 3.834227 4.923168 3.794111 3.603951 1.091053 18 H 3.182723 4.211450 2.844153 3.467614 1.091321 19 Br 3.969014 4.754213 4.441484 4.173218 2.827310 20 H 2.585525 3.428242 3.263762 2.154793 2.161585 16 17 18 19 20 16 H 0.000000 17 H 1.778279 0.000000 18 H 1.780442 1.779928 0.000000 19 Br 3.811859 2.976621 2.985819 0.000000 20 H 2.494052 2.490171 3.060126 2.507104 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 -0.045420 0.652368 0.418726 2 6 0 1.132952 0.461568 -0.579099 3 1 0 0.655711 0.816722 -1.941523 4 6 0 1.568553 -1.034106 -0.581579 5 6 0 2.066396 -1.487100 0.808183 6 1 0 2.923118 -0.884077 1.113919 7 1 0 2.366318 -2.535295 0.764067 8 1 0 1.270206 -1.376357 1.544675 9 1 0 2.376035 -1.158877 -1.305813 10 1 0 0.719895 -1.656406 -0.869776 11 6 0 2.070651 1.185918 -0.275222 12 1 0 3.028739 0.771361 -0.606406 13 1 0 1.973451 2.178365 -0.724879 14 1 0 2.131007 1.323905 0.810033 15 6 0 -0.518124 2.118644 0.415489 16 1 0 0.305188 2.773279 0.705763 17 1 0 -1.339982 2.242129 1.122383 18 1 0 -0.859414 2.389423 -0.585101 19 35 0 -1.528310 -0.475758 -0.076740 20 1 0 0.290512 0.383603 1.419575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3868494 1.2281961 0.9224133 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 551.3602140159 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.40D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999948 -0.006826 0.001493 0.007361 Ang= -1.16 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.05067342 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0062 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 0.025976239 0.021841216 0.012791879 2 6 0.197595555 -0.306204912 -0.104452473 3 1 -0.072981863 -0.006602000 -0.029423171 4 6 0.005731823 -0.006225665 -0.010654076 5 6 0.009870456 -0.000239664 0.005677269 6 1 -0.005474021 -0.000091698 -0.000392885 7 1 -0.002888902 -0.000870294 -0.000342992 8 1 -0.004567536 -0.002787260 -0.001635080 9 1 0.002716553 -0.001136979 0.002850114 10 1 0.000154304 -0.002689324 0.004264269 11 6 -0.139060770 0.293653550 0.130870547 12 1 -0.002748740 0.011957796 0.005731917 13 1 -0.009173819 0.012572496 0.000751597 14 1 -0.009031757 0.009274409 0.005339649 15 6 -0.004888292 -0.010037462 -0.003329681 16 1 0.000034766 0.003029219 -0.001518399 17 1 0.001449844 0.002418215 -0.001638464 18 1 0.001993884 0.001214351 -0.000218334 19 35 0.005699836 -0.014686082 -0.013318965 20 1 -0.000407558 -0.004389912 -0.001352720 ------------------------------------------------------------------- Cartesian Forces: Max 0.306204912 RMS 0.067777143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.391043904 RMS 0.040309134 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.72D-01 DEPred=-1.79D-01 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3353D-01 Trust test= 9.56D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11403582 RMS(Int)= 0.03038497 Iteration 2 RMS(Cart)= 0.03558439 RMS(Int)= 0.01028112 Iteration 3 RMS(Cart)= 0.01789202 RMS(Int)= 0.00096109 Iteration 4 RMS(Cart)= 0.00005274 RMS(Int)= 0.00096014 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00096014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94010 0.00891 0.05984 0.00000 0.05984 2.99994 R2 2.91130 -0.00115 0.00224 0.00000 0.00224 2.91354 R3 3.64336 0.01925 0.06797 0.00000 0.06797 3.71132 R4 2.05866 0.00076 -0.00228 0.00000 -0.00228 2.05637 R5 2.80934 -0.07836 -0.20168 0.00000 -0.20168 2.60766 R6 2.94385 0.00885 0.06734 0.00000 0.06734 3.01119 R7 2.31158 0.39104 0.50356 0.00000 0.50356 2.81513 R8 2.91808 0.00199 0.01579 0.00000 0.01579 2.93387 R9 2.06328 0.00291 0.00695 0.00000 0.00695 2.07022 R10 2.06191 0.00075 0.00422 0.00000 0.00422 2.06613 R11 2.06239 0.00249 0.00517 0.00000 0.00517 2.06756 R12 2.06198 0.00188 0.00436 0.00000 0.00436 2.06633 R13 2.06024 0.00180 0.00087 0.00000 0.00087 2.06111 R14 2.06964 0.00444 0.01967 0.00000 0.01967 2.08931 R15 2.06715 0.00363 0.01469 0.00000 0.01469 2.08184 R16 2.07049 0.00613 0.02138 0.00000 0.02138 2.09187 R17 2.06201 0.00200 0.00442 0.00000 0.00442 2.06643 R18 2.06179 0.00164 0.00398 0.00000 0.00398 2.06577 R19 2.06230 0.00179 0.00499 0.00000 0.00499 2.06729 A1 1.92598 0.00996 0.03070 0.00000 0.03059 1.95657 A2 1.92406 0.00560 0.02686 0.00000 0.02722 1.95128 A3 1.90224 -0.00505 -0.01679 0.00000 -0.01659 1.88565 A4 1.89691 -0.00754 -0.02744 0.00000 -0.02834 1.86857 A5 1.90854 -0.00082 -0.00419 0.00000 -0.00420 1.90434 A6 1.90595 -0.00228 -0.00936 0.00000 -0.00957 1.89638 A7 1.89159 -0.00802 -0.03808 0.00000 -0.03874 1.85285 A8 1.90768 0.00417 -0.00591 0.00000 -0.00888 1.89880 A9 1.92693 0.00364 0.03259 0.00000 0.03181 1.95874 A10 1.89407 -0.00674 -0.03312 0.00000 -0.03394 1.86013 A11 1.90952 0.00141 -0.00222 0.00000 -0.00086 1.90866 A12 1.93326 0.00507 0.04526 0.00000 0.04469 1.97795 A13 1.95020 0.01537 0.07914 0.00000 0.07931 2.02951 A14 1.89396 -0.00642 -0.03334 0.00000 -0.03314 1.86082 A15 1.90765 -0.00177 -0.00598 0.00000 -0.00608 1.90156 A16 1.90184 -0.00321 -0.01759 0.00000 -0.01702 1.88482 A17 1.89776 -0.00450 -0.02575 0.00000 -0.02664 1.87111 A18 1.91224 0.00040 0.00321 0.00000 0.00229 1.91453 A19 1.92103 0.00584 0.02080 0.00000 0.02053 1.94156 A20 1.91138 0.00075 0.00149 0.00000 0.00149 1.91287 A21 1.92063 0.00531 0.01999 0.00000 0.01973 1.94035 A22 1.90323 -0.00398 -0.01481 0.00000 -0.01483 1.88840 A23 1.90489 -0.00387 -0.01149 0.00000 -0.01198 1.89291 A24 1.90247 -0.00424 -0.01633 0.00000 -0.01632 1.88615 A25 1.95124 0.01151 0.08122 0.00000 0.07718 2.02842 A26 1.94659 0.01495 0.07192 0.00000 0.06838 2.01498 A27 1.94214 0.01090 0.06301 0.00000 0.05977 2.00191 A28 1.87219 -0.01355 -0.07690 0.00000 -0.08053 1.79165 A29 1.87445 -0.01250 -0.07238 0.00000 -0.07551 1.79894 A30 1.87318 -0.01404 -0.07491 0.00000 -0.07718 1.79600 A31 1.91657 0.00264 0.01188 0.00000 0.01182 1.92839 A32 1.91504 0.00313 0.00882 0.00000 0.00877 1.92381 A33 1.91138 0.00116 0.00149 0.00000 0.00147 1.91284 A34 1.90509 -0.00308 -0.01108 0.00000 -0.01116 1.89393 A35 1.90817 -0.00165 -0.00493 0.00000 -0.00496 1.90321 A36 1.90750 -0.00225 -0.00626 0.00000 -0.00627 1.90124 D1 -1.05680 -0.00255 -0.01920 0.00000 -0.01918 -1.07598 D2 -3.11809 0.00780 0.04701 0.00000 0.04625 -3.07184 D3 1.03436 -0.00362 -0.02568 0.00000 -0.02604 1.00832 D4 1.03870 -0.00194 -0.01700 0.00000 -0.01624 1.02246 D5 -1.02259 0.00841 0.04921 0.00000 0.04918 -0.97341 D6 3.12986 -0.00302 -0.02348 0.00000 -0.02310 3.10676 D7 3.13037 -0.00447 -0.02245 0.00000 -0.02206 3.10830 D8 1.06908 0.00588 0.04376 0.00000 0.04336 1.11244 D9 -1.06166 -0.00554 -0.02892 0.00000 -0.02892 -1.09058 D10 -1.04181 0.00253 0.01076 0.00000 0.01053 -1.03129 D11 -3.13579 0.00273 0.01160 0.00000 0.01133 -3.12446 D12 1.05367 0.00286 0.01294 0.00000 0.01270 1.06637 D13 3.12960 -0.00573 -0.02398 0.00000 -0.02360 3.10600 D14 1.03563 -0.00553 -0.02314 0.00000 -0.02280 1.01283 D15 -1.05810 -0.00541 -0.02180 0.00000 -0.02143 -1.07953 D16 1.05041 0.00195 0.00642 0.00000 0.00631 1.05672 D17 -1.04357 0.00215 0.00725 0.00000 0.00712 -1.03646 D18 -3.13729 0.00227 0.00860 0.00000 0.00848 -3.12881 D19 -1.07186 -0.00796 -0.04933 0.00000 -0.04957 -1.12143 D20 3.11398 -0.00928 -0.05522 0.00000 -0.05461 3.05937 D21 1.02944 -0.00493 -0.03550 0.00000 -0.03508 0.99437 D22 -3.13160 0.00320 0.01998 0.00000 0.01905 -3.11255 D23 1.05424 0.00188 0.01409 0.00000 0.01401 1.06825 D24 -1.03029 0.00622 0.03381 0.00000 0.03355 -0.99675 D25 1.05506 0.00266 0.01573 0.00000 0.01538 1.07045 D26 -1.04228 0.00133 0.00984 0.00000 0.01034 -1.03194 D27 -3.12681 0.00568 0.02956 0.00000 0.02988 -3.09694 D28 2.66549 0.00791 0.03732 0.00000 0.03795 2.70345 D29 -1.52158 0.00884 0.04075 0.00000 0.04181 -1.47978 D30 0.56957 0.00850 0.03427 0.00000 0.03481 0.60439 D31 -1.53738 0.00114 0.00916 0.00000 0.00898 -1.52840 D32 0.55873 0.00207 0.01259 0.00000 0.01283 0.57156 D33 2.64989 0.00174 0.00611 0.00000 0.00584 2.65573 D34 0.54989 -0.00315 -0.00509 0.00000 -0.00588 0.54401 D35 2.64600 -0.00222 -0.00166 0.00000 -0.00203 2.64397 D36 -1.54603 -0.00256 -0.00814 0.00000 -0.00902 -1.55505 D37 -1.04418 0.00099 0.00603 0.00000 0.00568 -1.03850 D38 -3.13635 0.00180 0.01049 0.00000 0.01027 -3.12608 D39 1.05586 0.00328 0.01733 0.00000 0.01724 1.07310 D40 1.04854 0.00050 0.00268 0.00000 0.00244 1.05098 D41 -1.04362 0.00132 0.00715 0.00000 0.00703 -1.03659 D42 -3.13460 0.00279 0.01398 0.00000 0.01400 -3.12061 D43 3.13192 -0.00352 -0.01935 0.00000 -0.01914 3.11278 D44 1.03976 -0.00271 -0.01488 0.00000 -0.01455 1.02521 D45 -1.05122 -0.00123 -0.00805 0.00000 -0.00759 -1.05881 Item Value Threshold Converged? Maximum Force 0.391044 0.000450 NO RMS Force 0.040309 0.000300 NO Maximum Displacement 0.623736 0.001800 NO RMS Displacement 0.155677 0.001200 NO Predicted change in Energy=-2.192400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063939 0.002699 -0.070111 2 6 0 0.009775 -0.024897 1.516225 3 1 0 1.316666 -0.142926 1.943147 4 6 0 -0.741891 -1.350748 1.981208 5 6 0 -2.235954 -1.471745 1.576846 6 1 0 -2.825788 -0.646685 1.987256 7 1 0 -2.645576 -2.409311 1.962626 8 1 0 -2.351717 -1.472898 0.492316 9 1 0 -0.684178 -1.376430 3.074901 10 1 0 -0.222743 -2.218010 1.564371 11 6 0 -0.583944 1.218943 2.081540 12 1 0 -1.047730 1.128320 3.081077 13 1 0 0.115936 2.059109 2.215508 14 1 0 -1.391749 1.665206 1.470249 15 6 0 0.864145 1.208288 -0.602376 16 1 0 0.418864 2.145593 -0.257499 17 1 0 0.867184 1.206978 -1.695530 18 1 0 1.896292 1.150464 -0.244486 19 35 0 0.905722 -1.614903 -0.799396 20 1 0 -0.957348 0.061129 -0.441203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587501 0.000000 3 H 2.375656 1.379912 0.000000 4 C 2.586328 1.593453 2.387036 0.000000 5 C 3.189978 2.672142 3.810650 1.552538 0.000000 6 H 3.606242 2.940903 4.173206 2.199629 1.094104 7 H 4.158279 3.596609 4.564674 2.178283 1.093456 8 H 2.886019 2.953260 4.163025 2.196192 1.090691 9 H 3.514652 2.176622 2.608788 1.095515 2.158996 10 H 2.772231 2.205930 2.611365 1.093349 2.147112 11 C 2.555113 1.489704 2.342255 2.576495 3.197445 12 H 3.526020 2.212913 2.915702 2.729291 3.230314 13 H 3.074992 2.200760 2.522874 3.523902 4.290245 14 H 2.693634 2.196094 3.290667 3.127199 3.250309 15 C 1.541778 2.595990 2.917232 3.975289 4.641357 16 H 2.180156 2.832751 3.299426 4.310866 4.847475 17 H 2.176575 3.545143 3.906949 4.759148 5.245328 18 H 2.169168 2.835582 2.606639 4.262604 5.221943 19 Br 1.963948 2.948380 3.139608 3.242864 3.941719 20 H 1.088187 2.185006 3.301198 2.812098 2.838496 6 7 8 9 10 6 H 0.000000 7 H 1.771986 0.000000 8 H 1.772630 1.767776 0.000000 9 H 2.510377 2.480137 3.075668 0.000000 10 H 3.069811 2.462788 2.497403 1.789659 0.000000 11 C 2.918103 4.174769 3.591193 2.780787 3.494363 12 H 2.740179 4.039663 3.894663 2.531004 3.765491 13 H 4.003394 5.258961 4.640450 3.630656 4.339634 14 H 2.769225 4.291411 3.424265 3.510999 4.056452 15 C 4.874702 5.655475 4.327687 4.753991 4.197098 16 H 4.833582 5.921731 4.618638 4.972549 4.771991 17 H 5.535072 6.228895 4.725435 5.642494 4.852364 18 H 5.523447 6.178342 5.046830 4.905339 4.371372 19 Br 4.756789 4.568541 3.507078 4.194619 2.687855 20 H 3.144754 3.838174 2.273535 3.808436 3.123531 11 12 13 14 15 11 C 0.000000 12 H 1.105615 0.000000 13 H 1.101661 1.723280 0.000000 14 H 1.106967 1.732444 1.727334 0.000000 15 C 3.049668 4.150841 3.037133 3.097354 0.000000 16 H 2.708396 3.785741 2.492992 2.548373 1.093506 17 H 4.046254 5.146752 4.072680 3.915981 1.093160 18 H 3.400979 4.441523 3.169680 3.743860 1.093963 19 Br 4.306922 5.138026 4.817859 4.603127 2.830362 20 H 2.800749 3.681510 3.493132 2.532867 2.158654 16 17 18 19 20 16 H 0.000000 17 H 1.774802 0.000000 18 H 1.781360 1.779828 0.000000 19 Br 3.830406 2.961005 2.989383 0.000000 20 H 2.504535 2.493035 3.060819 2.531485 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 -0.047704 0.671663 0.413726 2 6 0 1.180888 0.436897 -0.563825 3 1 0 0.729732 0.750014 -1.829753 4 6 0 1.535399 -1.116547 -0.578838 5 6 0 2.033038 -1.721105 0.761774 6 1 0 2.942169 -1.221054 1.108896 7 1 0 2.258205 -2.782274 0.624419 8 1 0 1.272994 -1.634440 1.539225 9 1 0 2.326626 -1.250136 -1.324672 10 1 0 0.647816 -1.680440 -0.878224 11 6 0 2.343924 1.304155 -0.225549 12 1 0 3.337336 0.932939 -0.538143 13 1 0 2.319069 2.318262 -0.655233 14 1 0 2.477827 1.497242 0.856192 15 6 0 -0.519261 2.139554 0.410657 16 1 0 0.294242 2.803548 0.715744 17 1 0 -1.353023 2.270126 1.105488 18 1 0 -0.848497 2.417086 -0.594995 19 35 0 -1.595079 -0.431679 -0.081614 20 1 0 0.265548 0.400202 1.419873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2227112 1.1421617 0.8439558 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 532.6096185639 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999769 -0.011571 0.002949 0.017894 Ang= -2.47 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.15346415 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0066 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 0.011547660 0.028177443 0.025358153 2 6 0.062133985 -0.052341987 -0.002237024 3 1 -0.076152271 0.005967552 -0.024572611 4 6 0.000793083 0.015909781 -0.001040297 5 6 0.011156130 0.007165887 0.003252965 6 1 -0.002183033 0.000394249 -0.000095200 7 1 -0.000555744 -0.000643149 0.000169351 8 1 -0.001623020 -0.001062544 -0.002911908 9 1 0.002296214 -0.003365772 0.000590629 10 1 0.003346584 0.001557067 0.004408901 11 6 -0.016090639 0.039497594 0.014806523 12 1 0.004675945 -0.010373036 -0.003790516 13 1 0.004132109 -0.006287352 -0.004721718 14 1 0.002036547 -0.007923889 -0.002440415 15 6 -0.003360667 -0.008516780 0.000421914 16 1 -0.000612838 0.001052133 0.000493209 17 1 0.001116934 0.000957291 -0.000366983 18 1 0.000502063 0.001405657 -0.000696969 19 35 -0.000899108 -0.005526325 -0.003175023 20 1 -0.002259933 -0.006043819 -0.003452982 ------------------------------------------------------------------- Cartesian Forces: Max 0.076152271 RMS 0.017147878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080235575 RMS 0.009364095 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03229 Eigenvalues --- 0.04336 0.04761 0.04981 0.05054 0.05186 Eigenvalues --- 0.05397 0.05567 0.05596 0.05637 0.06198 Eigenvalues --- 0.07288 0.08741 0.08879 0.08971 0.09107 Eigenvalues --- 0.09975 0.12517 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16558 0.16591 0.16914 0.17867 0.18629 Eigenvalues --- 0.22399 0.23368 0.28514 0.28519 0.28519 Eigenvalues --- 0.29149 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34906 0.73808 RFO step: Lambda=-6.28628579D-02 EMin= 2.36816919D-03 Quartic linear search produced a step of 0.20654. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.04038380 RMS(Int)= 0.03282205 Iteration 2 RMS(Cart)= 0.01950742 RMS(Int)= 0.01281755 Iteration 3 RMS(Cart)= 0.01248186 RMS(Int)= 0.00019186 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00019173 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99994 -0.01816 0.01236 -0.04494 -0.03258 2.96737 R2 2.91354 -0.00516 0.00046 -0.01392 -0.01346 2.90008 R3 3.71132 0.00535 0.01404 0.02790 0.04194 3.75326 R4 2.05637 0.00297 -0.00047 0.00660 0.00612 2.06250 R5 2.60766 -0.08024 -0.04166 -0.48572 -0.52737 2.08028 R6 3.01119 -0.02157 0.01391 -0.05331 -0.03940 2.97179 R7 2.81513 0.01601 0.10401 0.00300 0.10701 2.92214 R8 2.93387 -0.00710 0.00326 -0.01834 -0.01508 2.91879 R9 2.07022 0.00079 0.00144 0.00198 0.00341 2.07364 R10 2.06613 -0.00133 0.00087 -0.00283 -0.00196 2.06417 R11 2.06756 0.00144 0.00107 0.00342 0.00449 2.07204 R12 2.06633 0.00082 0.00090 0.00201 0.00291 2.06924 R13 2.06111 0.00307 0.00018 0.00696 0.00714 2.06824 R14 2.08931 -0.00454 0.00406 -0.00951 -0.00545 2.08386 R15 2.08184 -0.00274 0.00303 -0.00565 -0.00261 2.07922 R16 2.09187 -0.00333 0.00442 -0.00691 -0.00250 2.08937 R17 2.06643 0.00131 0.00091 0.00316 0.00407 2.07050 R18 2.06577 0.00037 0.00082 0.00094 0.00176 2.06753 R19 2.06729 0.00017 0.00103 0.00057 0.00160 2.06889 A1 1.95657 0.00272 0.00632 0.01788 0.02394 1.98051 A2 1.95128 -0.00078 0.00562 0.00312 0.00863 1.95991 A3 1.88565 -0.00023 -0.00343 -0.00058 -0.00412 1.88154 A4 1.86857 0.00073 -0.00585 0.00441 -0.00184 1.86674 A5 1.90434 0.00048 -0.00087 0.00570 0.00476 1.90909 A6 1.89638 -0.00306 -0.00198 -0.03207 -0.03405 1.86233 A7 1.85285 -0.00243 -0.00800 -0.02101 -0.02870 1.82415 A8 1.89880 0.01371 -0.00183 0.05380 0.05164 1.95044 A9 1.95874 -0.00653 0.00657 -0.01422 -0.00856 1.95018 A10 1.86013 -0.00267 -0.00701 -0.01997 -0.02660 1.83353 A11 1.90866 0.00346 -0.00018 0.00575 0.00550 1.91416 A12 1.97795 -0.00524 0.00923 -0.00600 0.00265 1.98060 A13 2.02951 -0.00812 0.01638 -0.01623 0.00015 2.02967 A14 1.86082 0.00293 -0.00685 0.00496 -0.00188 1.85895 A15 1.90156 0.00045 -0.00126 -0.00107 -0.00243 1.89914 A16 1.88482 0.00260 -0.00351 0.00896 0.00553 1.89036 A17 1.87111 0.00542 -0.00550 0.02337 0.01773 1.88885 A18 1.91453 -0.00340 0.00047 -0.02171 -0.02141 1.89312 A19 1.94156 0.00224 0.00424 0.01298 0.01708 1.95864 A20 1.91287 -0.00050 0.00031 -0.00389 -0.00356 1.90931 A21 1.94035 0.00157 0.00407 0.00944 0.01338 1.95373 A22 1.88840 -0.00101 -0.00306 -0.00680 -0.00984 1.87856 A23 1.89291 -0.00139 -0.00247 -0.00407 -0.00682 1.88609 A24 1.88615 -0.00107 -0.00337 -0.00869 -0.01203 1.87412 A25 2.02842 -0.01128 0.01594 -0.03745 -0.02204 2.00638 A26 2.01498 -0.00628 0.01412 -0.01866 -0.00495 2.01002 A27 2.00191 -0.00571 0.01235 -0.01640 -0.00446 1.99745 A28 1.79165 0.01058 -0.01663 0.03416 0.01706 1.80872 A29 1.79894 0.00936 -0.01560 0.02839 0.01235 1.81129 A30 1.79600 0.00786 -0.01594 0.02410 0.00791 1.80391 A31 1.92839 -0.00095 0.00244 -0.00307 -0.00063 1.92776 A32 1.92381 0.00179 0.00181 0.00857 0.01034 1.93416 A33 1.91284 0.00211 0.00030 0.00927 0.00954 1.92238 A34 1.89393 -0.00053 -0.00230 -0.00375 -0.00606 1.88787 A35 1.90321 -0.00079 -0.00102 -0.00418 -0.00521 1.89800 A36 1.90124 -0.00170 -0.00129 -0.00719 -0.00854 1.89269 D1 -1.07598 0.00086 -0.00396 -0.00089 -0.00510 -1.08107 D2 -3.07184 -0.00130 0.00955 0.00743 0.01699 -3.05485 D3 1.00832 -0.00014 -0.00538 -0.01518 -0.02067 0.98766 D4 1.02246 0.00314 -0.00335 0.01948 0.01612 1.03858 D5 -0.97341 0.00099 0.01016 0.02780 0.03820 -0.93520 D6 3.10676 0.00215 -0.00477 0.00519 0.00055 3.10731 D7 3.10830 -0.00125 -0.00456 -0.01856 -0.02326 3.08505 D8 1.11244 -0.00341 0.00896 -0.01024 -0.00117 1.11127 D9 -1.09058 -0.00225 -0.00597 -0.03285 -0.03882 -1.12941 D10 -1.03129 -0.00023 0.00217 -0.00071 0.00140 -1.02988 D11 -3.12446 -0.00011 0.00234 0.00041 0.00270 -3.12176 D12 1.06637 -0.00045 0.00262 -0.00189 0.00065 1.06702 D13 3.10600 -0.00146 -0.00487 -0.01886 -0.02370 3.08231 D14 1.01283 -0.00134 -0.00471 -0.01775 -0.02240 0.99043 D15 -1.07953 -0.00168 -0.00443 -0.02004 -0.02445 -1.10397 D16 1.05672 0.00151 0.00130 0.01361 0.01494 1.07166 D17 -1.03646 0.00163 0.00147 0.01473 0.01624 -1.02022 D18 -3.12881 0.00129 0.00175 0.01243 0.01419 -3.11462 D19 -1.12143 0.00110 -0.01024 -0.01202 -0.02257 -1.14401 D20 3.05937 0.00074 -0.01128 -0.01690 -0.02837 3.03099 D21 0.99437 0.00290 -0.00724 0.00655 -0.00095 0.99342 D22 -3.11255 -0.00128 0.00394 -0.00328 0.00062 -3.11193 D23 1.06825 -0.00164 0.00289 -0.00817 -0.00518 1.06306 D24 -0.99675 0.00052 0.00693 0.01528 0.02224 -0.97451 D25 1.07045 -0.00066 0.00318 0.00662 0.00996 1.08041 D26 -1.03194 -0.00102 0.00214 0.00173 0.00416 -1.02778 D27 -3.09694 0.00114 0.00617 0.02519 0.03158 -3.06535 D28 2.70345 0.00499 0.00784 0.03664 0.04447 2.74791 D29 -1.47978 0.00495 0.00863 0.03703 0.04570 -1.43407 D30 0.60439 0.00607 0.00719 0.04182 0.04896 0.65335 D31 -1.52840 0.00022 0.00185 0.00562 0.00744 -1.52096 D32 0.57156 0.00018 0.00265 0.00601 0.00868 0.58024 D33 2.65573 0.00130 0.00121 0.01080 0.01193 2.66766 D34 0.54401 -0.00411 -0.00121 -0.01947 -0.02065 0.52336 D35 2.64397 -0.00415 -0.00042 -0.01908 -0.01941 2.62456 D36 -1.55505 -0.00303 -0.00186 -0.01429 -0.01616 -1.57120 D37 -1.03850 -0.00053 0.00117 0.00023 0.00132 -1.03718 D38 -3.12608 -0.00036 0.00212 0.00304 0.00515 -3.12093 D39 1.07310 0.00031 0.00356 0.01042 0.01405 1.08715 D40 1.05098 -0.00011 0.00050 0.00276 0.00318 1.05416 D41 -1.03659 0.00007 0.00145 0.00557 0.00700 -1.02959 D42 -3.12061 0.00074 0.00289 0.01295 0.01591 -3.10470 D43 3.11278 0.00016 -0.00395 -0.00557 -0.00958 3.10320 D44 1.02521 0.00033 -0.00301 -0.00277 -0.00575 1.01945 D45 -1.05881 0.00100 -0.00157 0.00462 0.00315 -1.05566 Item Value Threshold Converged? Maximum Force 0.080236 0.000450 NO RMS Force 0.009364 0.000300 NO Maximum Displacement 0.518284 0.001800 NO RMS Displacement 0.064994 0.001200 NO Predicted change in Energy=-3.165508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090205 0.014767 -0.074523 2 6 0 -0.000735 -0.051267 1.491712 3 1 0 1.042402 -0.166386 1.824067 4 6 0 -0.730904 -1.356213 1.978593 5 6 0 -2.224654 -1.483547 1.606900 6 1 0 -2.824528 -0.660130 2.012367 7 1 0 -2.623080 -2.417428 2.016950 8 1 0 -2.375452 -1.511723 0.523237 9 1 0 -0.645321 -1.371768 3.072462 10 1 0 -0.203935 -2.225062 1.577903 11 6 0 -0.596276 1.246155 2.085992 12 1 0 -1.043449 1.136478 3.088003 13 1 0 0.117136 2.074622 2.209667 14 1 0 -1.407246 1.695244 1.483414 15 6 0 0.901197 1.211373 -0.589887 16 1 0 0.458829 2.151724 -0.242721 17 1 0 0.919707 1.226441 -1.683718 18 1 0 1.932364 1.152436 -0.226804 19 35 0 0.910761 -1.618721 -0.851157 20 1 0 -0.927117 0.071179 -0.465789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570262 0.000000 3 H 2.131699 1.100839 0.000000 4 C 2.601748 1.572605 2.141071 0.000000 5 C 3.229659 2.647737 3.529268 1.544558 0.000000 6 H 3.647774 2.935234 3.902869 2.206565 1.096479 7 H 4.201398 3.570894 4.305827 2.169787 1.094996 8 H 2.960904 2.951298 3.896642 2.201541 1.094467 9 H 3.516674 2.158237 2.420712 1.097322 2.157466 10 H 2.798904 2.184972 2.419112 1.092313 2.152671 11 C 2.579806 1.546331 2.179252 2.608061 3.214408 12 H 3.541889 2.246361 2.765097 2.746267 3.233178 13 H 3.075915 2.246944 2.454979 3.541638 4.302079 14 H 2.737432 2.242464 3.095559 3.164496 3.284527 15 C 1.534658 2.596304 2.783044 3.981626 4.675405 16 H 2.175031 2.841237 3.160032 4.319181 4.882354 17 H 2.178472 3.544448 3.776186 4.775683 5.297095 18 H 2.170491 2.852905 2.595649 4.272013 5.252778 19 Br 1.986141 2.962562 3.046873 3.281991 3.986371 20 H 1.091427 2.169098 3.029667 2.837420 2.897726 6 7 8 9 10 6 H 0.000000 7 H 1.768812 0.000000 8 H 1.773241 1.764313 0.000000 9 H 2.525702 2.473668 3.084070 0.000000 10 H 3.083063 2.466177 2.517272 1.776693 0.000000 11 C 2.933334 4.187426 3.635046 2.798044 3.530075 12 H 2.749006 4.033935 3.919850 2.539694 3.779568 13 H 4.021341 5.265400 4.681764 3.633644 4.357694 14 H 2.799333 4.321687 3.484824 3.537254 4.101913 15 C 4.914801 5.690722 4.403490 4.741006 4.210667 16 H 4.875693 5.956629 4.694751 4.962317 4.786458 17 H 5.589230 6.286817 4.819364 5.641034 4.879920 18 H 5.561232 6.207288 5.120311 4.888888 4.385001 19 Br 4.803233 4.620823 3.563651 4.228140 2.740535 20 H 3.205657 3.903005 2.362504 3.831543 3.157909 11 12 13 14 15 11 C 0.000000 12 H 1.102733 0.000000 13 H 1.100277 1.731632 0.000000 14 H 1.105646 1.737606 1.730639 0.000000 15 C 3.066588 4.161026 3.032730 3.140322 0.000000 16 H 2.712233 3.792267 2.477278 2.582665 1.095661 17 H 4.063165 5.160562 4.064724 3.957931 1.094092 18 H 3.428094 4.454623 3.175196 3.791106 1.094810 19 Br 4.370987 5.189128 4.862024 4.669663 2.842145 20 H 2.828711 3.711850 3.501758 2.582151 2.158280 16 17 18 19 20 16 H 0.000000 17 H 1.773423 0.000000 18 H 1.780487 1.775824 0.000000 19 Br 3.845867 2.964488 3.018742 0.000000 20 H 2.509835 2.495745 3.066409 2.526275 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 -0.046044 0.689762 0.391262 2 6 0 1.182635 0.409117 -0.545385 3 1 0 0.816709 0.640863 -1.557432 4 6 0 1.549051 -1.119726 -0.583683 5 6 0 2.059949 -1.734116 0.738122 6 1 0 2.967716 -1.238467 1.102206 7 1 0 2.299880 -2.790620 0.579221 8 1 0 1.305949 -1.685624 1.529949 9 1 0 2.333455 -1.233480 -1.342555 10 1 0 0.671293 -1.684346 -0.906004 11 6 0 2.383174 1.322033 -0.204163 12 1 0 3.365467 0.939272 -0.527604 13 1 0 2.341984 2.331551 -0.639808 14 1 0 2.518524 1.515317 0.876011 15 6 0 -0.513927 2.151112 0.364517 16 1 0 0.298253 2.818853 0.672673 17 1 0 -1.356704 2.302110 1.045665 18 1 0 -0.831777 2.426800 -0.646214 19 35 0 -1.618899 -0.430612 -0.073117 20 1 0 0.241685 0.420113 1.408963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2256866 1.1207874 0.8257265 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 530.6264601569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001567 0.000063 0.001069 Ang= 0.22 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18518824 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0066 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 -0.004747957 0.019694347 0.013979052 2 6 0.004112459 -0.017688046 -0.008512267 3 1 -0.001803915 0.003145607 0.003373743 4 6 -0.006275791 0.014181239 -0.001531779 5 6 0.005411565 0.002112389 0.001778106 6 1 0.000322347 0.000148352 -0.000114650 7 1 -0.000994733 -0.000183166 -0.000154675 8 1 0.000189474 -0.000276930 -0.001014999 9 1 0.001369998 -0.002347958 0.000065435 10 1 0.002531848 0.000289061 0.001840604 11 6 -0.009327818 0.015274755 0.002050346 12 1 0.003863969 -0.009301323 -0.003061082 13 1 0.005137210 -0.006729985 -0.004052922 14 1 0.002158514 -0.007869637 -0.001992618 15 6 -0.001187529 -0.004531336 0.001026527 16 1 -0.000230195 -0.000125099 0.000390460 17 1 0.000450879 -0.000125694 0.000436978 18 1 0.000370915 0.001160634 -0.000373481 19 35 -0.001526589 -0.002122326 0.000532827 20 1 0.000175349 -0.004704885 -0.004665607 ------------------------------------------------------------------- Cartesian Forces: Max 0.019694347 RMS 0.005776775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012469912 RMS 0.003460376 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.17D-02 DEPred=-3.17D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 8.4853D-01 1.7022D+00 Trust test= 1.00D+00 RLast= 5.67D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03181 Eigenvalues --- 0.04099 0.04707 0.04737 0.04839 0.05150 Eigenvalues --- 0.05230 0.05513 0.05555 0.05569 0.06171 Eigenvalues --- 0.07485 0.08788 0.08966 0.09014 0.09392 Eigenvalues --- 0.12553 0.14747 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16157 Eigenvalues --- 0.16726 0.17333 0.17549 0.17762 0.18656 Eigenvalues --- 0.22424 0.23350 0.28441 0.28519 0.28522 Eigenvalues --- 0.28725 0.34769 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34825 0.34889 0.68178 RFO step: Lambda=-6.07230732D-03 EMin= 2.36810811D-03 Quartic linear search produced a step of 0.01788. Iteration 1 RMS(Cart)= 0.03952466 RMS(Int)= 0.00083590 Iteration 2 RMS(Cart)= 0.00102943 RMS(Int)= 0.00034811 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00034811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96737 -0.01130 -0.00058 -0.03408 -0.03466 2.93271 R2 2.90008 -0.00363 -0.00024 -0.01184 -0.01208 2.88801 R3 3.75326 0.00091 0.00075 0.00900 0.00975 3.76301 R4 2.06250 0.00127 0.00011 0.00327 0.00338 2.06588 R5 2.08028 -0.00102 -0.00943 0.00327 -0.00615 2.07413 R6 2.97179 -0.01247 -0.00070 -0.03750 -0.03820 2.93359 R7 2.92214 -0.01065 0.00191 0.00227 0.00418 2.92632 R8 2.91879 -0.00504 -0.00027 -0.01574 -0.01601 2.90278 R9 2.07364 0.00021 0.00006 0.00091 0.00097 2.07460 R10 2.06417 0.00032 -0.00004 0.00124 0.00120 2.06537 R11 2.07204 -0.00011 0.00008 -0.00016 -0.00008 2.07196 R12 2.06924 0.00046 0.00005 0.00147 0.00153 2.07077 R13 2.06824 0.00099 0.00013 0.00261 0.00274 2.07098 R14 2.08386 -0.00342 -0.00010 -0.00842 -0.00852 2.07535 R15 2.07922 -0.00219 -0.00005 -0.00530 -0.00535 2.07388 R16 2.08937 -0.00369 -0.00004 -0.00912 -0.00917 2.08020 R17 2.07050 0.00011 0.00007 0.00041 0.00048 2.07098 R18 2.06753 -0.00043 0.00003 -0.00105 -0.00101 2.06652 R19 2.06889 0.00016 0.00003 0.00071 0.00074 2.06963 A1 1.98051 -0.00026 0.00043 0.00843 0.00837 1.98889 A2 1.95991 -0.00331 0.00015 -0.02464 -0.02431 1.93559 A3 1.88154 0.00316 -0.00007 0.03574 0.03515 1.91669 A4 1.86674 0.00288 -0.00003 0.00529 0.00535 1.87209 A5 1.90909 -0.00017 0.00009 0.01572 0.01499 1.92408 A6 1.86233 -0.00247 -0.00061 -0.04354 -0.04383 1.81850 A7 1.82415 0.00145 -0.00051 0.03237 0.03075 1.85490 A8 1.95044 0.00670 0.00092 0.03340 0.03302 1.98346 A9 1.95018 -0.00491 -0.00015 -0.03616 -0.03594 1.91425 A10 1.83353 0.00045 -0.00048 0.02450 0.02280 1.85633 A11 1.91416 0.00066 0.00010 -0.01567 -0.01500 1.89916 A12 1.98060 -0.00365 0.00005 -0.03031 -0.02990 1.95069 A13 2.02967 -0.00451 0.00000 -0.01081 -0.01078 2.01889 A14 1.85895 0.00196 -0.00003 0.00951 0.00951 1.86846 A15 1.89914 -0.00002 -0.00004 -0.00694 -0.00694 1.89220 A16 1.89036 0.00154 0.00010 0.01157 0.01167 1.90202 A17 1.88885 0.00300 0.00032 0.01577 0.01605 1.90489 A18 1.89312 -0.00198 -0.00038 -0.02071 -0.02114 1.87198 A19 1.95864 -0.00052 0.00031 -0.00239 -0.00209 1.95655 A20 1.90931 0.00150 -0.00006 0.01078 0.01071 1.92002 A21 1.95373 -0.00063 0.00024 -0.00364 -0.00341 1.95032 A22 1.87856 -0.00031 -0.00018 -0.00120 -0.00138 1.87718 A23 1.88609 0.00037 -0.00012 -0.00050 -0.00063 1.88545 A24 1.87412 -0.00041 -0.00022 -0.00315 -0.00335 1.87076 A25 2.00638 -0.00979 -0.00039 -0.05324 -0.05457 1.95181 A26 2.01002 -0.00794 -0.00009 -0.04037 -0.04113 1.96890 A27 1.99745 -0.00531 -0.00008 -0.02600 -0.02657 1.97088 A28 1.80872 0.01014 0.00031 0.05183 0.05114 1.85985 A29 1.81129 0.00841 0.00022 0.04202 0.04155 1.85284 A30 1.80391 0.00859 0.00014 0.04704 0.04697 1.85088 A31 1.92776 -0.00096 -0.00001 -0.00527 -0.00528 1.92248 A32 1.93416 0.00008 0.00018 0.00102 0.00119 1.93534 A33 1.92238 0.00187 0.00017 0.01144 0.01160 1.93399 A34 1.88787 0.00035 -0.00011 0.00035 0.00024 1.88811 A35 1.89800 -0.00055 -0.00009 -0.00398 -0.00405 1.89394 A36 1.89269 -0.00083 -0.00015 -0.00384 -0.00402 1.88868 D1 -1.08107 0.00192 -0.00009 0.04028 0.04077 -1.04030 D2 -3.05485 -0.00242 0.00030 -0.02103 -0.02095 -3.07581 D3 0.98766 0.00106 -0.00037 0.02236 0.02222 1.00987 D4 1.03858 0.00302 0.00029 0.03483 0.03557 1.07414 D5 -0.93520 -0.00132 0.00068 -0.02647 -0.02616 -0.96136 D6 3.10731 0.00216 0.00001 0.01691 0.01701 3.12432 D7 3.08505 0.00008 -0.00042 -0.01013 -0.01041 3.07464 D8 1.11127 -0.00426 -0.00002 -0.07144 -0.07214 1.03913 D9 -1.12941 -0.00079 -0.00069 -0.02805 -0.02896 -1.15837 D10 -1.02988 -0.00213 0.00003 -0.04089 -0.04092 -1.07080 D11 -3.12176 -0.00199 0.00005 -0.03855 -0.03855 3.12287 D12 1.06702 -0.00222 0.00001 -0.04185 -0.04191 1.02511 D13 3.08231 0.00016 -0.00042 -0.01891 -0.01934 3.06297 D14 0.99043 0.00030 -0.00040 -0.01656 -0.01697 0.97346 D15 -1.10397 0.00007 -0.00044 -0.01987 -0.02032 -1.12430 D16 1.07166 0.00162 0.00027 0.02146 0.02180 1.09346 D17 -1.02022 0.00176 0.00029 0.02380 0.02417 -0.99605 D18 -3.11462 0.00152 0.00025 0.02050 0.02081 -3.09381 D19 -1.14401 0.00317 -0.00040 0.06084 0.06076 -1.08325 D20 3.03099 0.00261 -0.00051 0.04573 0.04556 3.07656 D21 0.99342 0.00390 -0.00002 0.06842 0.06876 1.06217 D22 -3.11193 -0.00184 0.00001 -0.00574 -0.00599 -3.11792 D23 1.06306 -0.00240 -0.00009 -0.02085 -0.02118 1.04188 D24 -0.97451 -0.00111 0.00040 0.00184 0.00201 -0.97250 D25 1.08041 -0.00091 0.00018 0.01435 0.01441 1.09482 D26 -1.02778 -0.00147 0.00007 -0.00076 -0.00079 -1.02857 D27 -3.06535 -0.00018 0.00056 0.02193 0.02241 -3.04295 D28 2.74791 0.00137 0.00079 0.00207 0.00308 2.75099 D29 -1.43407 0.00082 0.00082 -0.00320 -0.00188 -1.43595 D30 0.65335 0.00198 0.00088 0.00804 0.00909 0.66243 D31 -1.52096 0.00068 0.00013 0.01100 0.01108 -1.50988 D32 0.58024 0.00012 0.00016 0.00572 0.00612 0.58636 D33 2.66766 0.00128 0.00021 0.01696 0.01709 2.68475 D34 0.52336 -0.00059 -0.00037 0.01234 0.01156 0.53492 D35 2.62456 -0.00114 -0.00035 0.00707 0.00660 2.63116 D36 -1.57120 0.00001 -0.00029 0.01831 0.01756 -1.55364 D37 -1.03718 -0.00019 0.00002 0.01065 0.01066 -1.02652 D38 -3.12093 -0.00047 0.00009 0.00648 0.00655 -3.11438 D39 1.08715 -0.00054 0.00025 0.00562 0.00586 1.09301 D40 1.05416 0.00052 0.00006 0.02460 0.02464 1.07879 D41 -1.02959 0.00024 0.00013 0.02043 0.02053 -1.00906 D42 -3.10470 0.00017 0.00028 0.01957 0.01984 -3.08486 D43 3.10320 0.00064 -0.00017 0.01490 0.01476 3.11796 D44 1.01945 0.00036 -0.00010 0.01072 0.01065 1.03010 D45 -1.05566 0.00029 0.00006 0.00986 0.00996 -1.04570 Item Value Threshold Converged? Maximum Force 0.012470 0.000450 NO RMS Force 0.003460 0.000300 NO Maximum Displacement 0.151508 0.001800 NO RMS Displacement 0.039546 0.001200 NO Predicted change in Energy=-3.291134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075579 0.027710 -0.062331 2 6 0 0.013188 -0.077054 1.484793 3 1 0 1.051459 -0.166908 1.829187 4 6 0 -0.727414 -1.342915 1.993726 5 6 0 -2.207757 -1.451897 1.598421 6 1 0 -2.795350 -0.600156 1.960968 7 1 0 -2.644356 -2.360994 2.027036 8 1 0 -2.334318 -1.513201 0.511566 9 1 0 -0.649351 -1.343182 3.088781 10 1 0 -0.193587 -2.224713 1.630411 11 6 0 -0.596971 1.219852 2.071075 12 1 0 -1.020012 1.056303 3.071269 13 1 0 0.138107 2.028628 2.170743 14 1 0 -1.414262 1.625634 1.455344 15 6 0 0.881029 1.222590 -0.571363 16 1 0 0.425929 2.158523 -0.227938 17 1 0 0.908099 1.237324 -1.664483 18 1 0 1.911952 1.181825 -0.203938 19 35 0 0.885089 -1.610707 -0.853251 20 1 0 -0.937150 0.051515 -0.473345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551921 0.000000 3 H 2.137301 1.097583 0.000000 4 C 2.598227 1.552389 2.138798 0.000000 5 C 3.187626 2.614518 3.510974 1.536086 0.000000 6 H 3.567939 2.896250 3.873372 2.197527 1.096435 7 H 4.179642 3.545836 4.302581 2.170774 1.095804 8 H 2.917425 2.918986 3.874548 2.192701 1.095915 9 H 3.512033 2.148213 2.421354 1.097834 2.159079 10 H 2.830412 2.162499 2.413340 1.092948 2.157579 11 C 2.534747 1.548543 2.167703 2.567250 3.155357 12 H 3.475309 2.206560 2.707399 2.646311 3.141829 13 H 2.999033 2.218113 2.402343 3.485364 4.236117 14 H 2.660136 2.222077 3.071278 3.094172 3.181400 15 C 1.528267 2.582634 2.778919 3.968449 4.626169 16 H 2.165764 2.846332 3.167125 4.304191 4.827735 17 H 2.173281 3.527945 3.768043 4.766029 5.252334 18 H 2.173545 2.835823 2.587108 4.262663 5.211237 19 Br 1.991299 2.928951 3.050853 3.282858 3.949887 20 H 1.093215 2.180362 3.050234 2.841631 2.857780 6 7 8 9 10 6 H 0.000000 7 H 1.768535 0.000000 8 H 1.773969 1.763952 0.000000 9 H 2.535618 2.478566 3.083838 0.000000 10 H 3.085064 2.486393 2.518094 1.763990 0.000000 11 C 2.856120 4.125068 3.594443 2.758190 3.495987 12 H 2.669916 3.925155 3.857698 2.428009 3.677515 13 H 3.944576 5.199186 4.627127 3.582176 4.300336 14 H 2.667808 4.211076 3.404336 3.473769 4.043002 15 C 4.821915 5.658806 4.358410 4.724606 4.229244 16 H 4.772657 5.910803 4.652675 4.941537 4.801043 17 H 5.498706 6.260602 4.776384 5.628338 4.904665 18 H 5.479139 6.187791 5.079953 4.876262 4.404842 19 Br 4.742011 4.616921 3.498116 4.238595 2.776531 20 H 3.131048 3.871260 2.317426 3.836242 3.187458 11 12 13 14 15 11 C 0.000000 12 H 1.098226 0.000000 13 H 1.097448 1.760001 0.000000 14 H 1.100795 1.758063 1.756147 0.000000 15 C 3.027700 4.112223 2.953096 3.088421 0.000000 16 H 2.685682 3.767015 2.419377 2.550238 1.095914 17 H 4.027398 5.116418 3.990991 3.908640 1.093555 18 H 3.387008 4.397630 3.082647 3.743512 1.095201 19 Br 4.331310 5.113141 4.790332 4.592442 2.847287 20 H 2.820427 3.685208 3.472226 2.534823 2.164901 16 17 18 19 20 16 H 0.000000 17 H 1.773346 0.000000 18 H 1.778420 1.773131 0.000000 19 Br 3.848238 2.961403 3.045372 0.000000 20 H 2.521446 2.495976 3.076941 2.495569 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 -0.034271 0.695620 0.386914 2 6 0 1.158103 0.389668 -0.558124 3 1 0 0.819298 0.639618 -1.571743 4 6 0 1.559612 -1.109590 -0.588553 5 6 0 2.041299 -1.696777 0.746643 6 1 0 2.915706 -1.164766 1.139766 7 1 0 2.325428 -2.746729 0.613762 8 1 0 1.255389 -1.668077 1.509894 9 1 0 2.359223 -1.213717 -1.333549 10 1 0 0.704899 -1.688702 -0.947204 11 6 0 2.358176 1.298260 -0.194434 12 1 0 3.310812 0.873780 -0.538528 13 1 0 2.283520 2.299414 -0.637727 14 1 0 2.465644 1.452929 0.890130 15 6 0 -0.494270 2.152639 0.353795 16 1 0 0.318635 2.812618 0.677276 17 1 0 -1.346082 2.307842 1.021769 18 1 0 -0.795732 2.442561 -0.658397 19 35 0 -1.610480 -0.432215 -0.070060 20 1 0 0.218182 0.401833 1.409204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2561147 1.1351681 0.8386990 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 533.4395107271 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002298 0.000659 -0.000211 Ang= 0.28 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18914853 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0065 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 -0.001646865 0.008000517 0.007449964 2 6 -0.001521833 -0.003643622 -0.004402637 3 1 0.000338317 0.001118069 0.001329667 4 6 -0.001688082 0.005124984 -0.001693299 5 6 0.001443848 -0.000021841 0.000453389 6 1 0.000070570 -0.000028758 -0.000115098 7 1 -0.000422281 0.000233176 -0.000137977 8 1 0.000156369 -0.000272358 -0.000039932 9 1 0.000487942 -0.000909772 0.000036486 10 1 0.000522595 -0.001041173 0.000590266 11 6 -0.002593353 0.005667858 0.000973865 12 1 0.002148049 -0.002338498 -0.001074608 13 1 0.000848871 -0.002618987 -0.001475425 14 1 0.000861346 -0.003423003 0.000159950 15 6 -0.000736209 -0.001540831 -0.000039883 16 1 0.000068925 0.000138067 -0.000135554 17 1 0.000114718 -0.000037462 0.000150562 18 1 -0.000133024 0.000186664 0.000064845 19 35 0.000698994 -0.003446237 -0.001298987 20 1 0.000981104 -0.001146796 -0.000795594 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000517 RMS 0.002202427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005260192 RMS 0.001169147 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.96D-03 DEPred=-3.29D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.4270D+00 7.2907D-01 Trust test= 1.20D+00 RLast= 2.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00239 0.03193 Eigenvalues --- 0.03864 0.04500 0.04730 0.04858 0.05012 Eigenvalues --- 0.05253 0.05472 0.05512 0.05544 0.06107 Eigenvalues --- 0.07734 0.08773 0.09176 0.09285 0.09699 Eigenvalues --- 0.12536 0.13531 0.14993 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16057 Eigenvalues --- 0.16169 0.17074 0.17412 0.17669 0.19200 Eigenvalues --- 0.22376 0.23323 0.26880 0.28519 0.28541 Eigenvalues --- 0.28765 0.34612 0.34795 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34825 0.34918 0.66940 RFO step: Lambda=-5.42549570D-04 EMin= 2.35139223D-03 Quartic linear search produced a step of 0.39925. Iteration 1 RMS(Cart)= 0.04620254 RMS(Int)= 0.00103655 Iteration 2 RMS(Cart)= 0.00133768 RMS(Int)= 0.00020773 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00020773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93271 -0.00526 -0.01384 -0.01332 -0.02716 2.90555 R2 2.88801 -0.00135 -0.00482 -0.00258 -0.00741 2.88060 R3 3.76301 0.00364 0.00389 0.02695 0.03084 3.79385 R4 2.06588 -0.00063 0.00135 -0.00366 -0.00232 2.06356 R5 2.07413 0.00065 -0.00246 0.00764 0.00518 2.07931 R6 2.93359 -0.00308 -0.01525 -0.00144 -0.01669 2.91690 R7 2.92632 -0.00331 0.00167 -0.00248 -0.00081 2.92551 R8 2.90278 -0.00124 -0.00639 -0.00048 -0.00687 2.89591 R9 2.07460 0.00007 0.00039 0.00010 0.00048 2.07509 R10 2.06537 0.00090 0.00048 0.00328 0.00376 2.06913 R11 2.07196 -0.00010 -0.00003 -0.00028 -0.00031 2.07165 R12 2.07077 -0.00008 0.00061 -0.00074 -0.00013 2.07064 R13 2.07098 0.00004 0.00109 -0.00072 0.00037 2.07135 R14 2.07535 -0.00146 -0.00340 -0.00277 -0.00617 2.06918 R15 2.07388 -0.00150 -0.00213 -0.00402 -0.00616 2.06772 R16 2.08020 -0.00199 -0.00366 -0.00463 -0.00829 2.07191 R17 2.07098 0.00005 0.00019 0.00010 0.00029 2.07127 R18 2.06652 -0.00015 -0.00041 -0.00019 -0.00060 2.06592 R19 2.06963 -0.00011 0.00030 -0.00060 -0.00030 2.06933 A1 1.98889 0.00096 0.00334 0.00832 0.01136 2.00025 A2 1.93559 -0.00115 -0.00971 -0.00078 -0.01040 1.92519 A3 1.91669 0.00045 0.01403 -0.00260 0.01109 1.92777 A4 1.87209 0.00055 0.00214 0.00173 0.00396 1.87604 A5 1.92408 -0.00039 0.00598 -0.00212 0.00334 1.92742 A6 1.81850 -0.00059 -0.01750 -0.00574 -0.02308 1.79543 A7 1.85490 0.00010 0.01228 -0.00512 0.00658 1.86148 A8 1.98346 0.00080 0.01318 -0.00381 0.00877 1.99223 A9 1.91425 -0.00031 -0.01435 0.00852 -0.00564 1.90861 A10 1.85633 0.00051 0.00910 0.00293 0.01142 1.86775 A11 1.89916 -0.00032 -0.00599 -0.00697 -0.01269 1.88647 A12 1.95069 -0.00076 -0.01194 0.00339 -0.00837 1.94232 A13 2.01889 -0.00086 -0.00430 0.00232 -0.00198 2.01690 A14 1.86846 0.00030 0.00380 -0.00026 0.00354 1.87200 A15 1.89220 0.00059 -0.00277 0.00889 0.00614 1.89834 A16 1.90202 0.00051 0.00466 0.00103 0.00569 1.90771 A17 1.90489 0.00011 0.00641 -0.00629 0.00010 1.90500 A18 1.87198 -0.00065 -0.00844 -0.00627 -0.01472 1.85726 A19 1.95655 -0.00006 -0.00084 0.00084 -0.00000 1.95654 A20 1.92002 0.00073 0.00428 0.00328 0.00756 1.92758 A21 1.95032 -0.00033 -0.00136 -0.00178 -0.00314 1.94718 A22 1.87718 -0.00027 -0.00055 -0.00136 -0.00193 1.87525 A23 1.88545 0.00015 -0.00025 0.00047 0.00021 1.88566 A24 1.87076 -0.00023 -0.00134 -0.00159 -0.00292 1.86784 A25 1.95181 -0.00296 -0.02179 -0.00605 -0.02855 1.92326 A26 1.96890 -0.00246 -0.01642 -0.00465 -0.02157 1.94733 A27 1.97088 -0.00221 -0.01061 -0.00777 -0.01878 1.95210 A28 1.85985 0.00274 0.02042 0.00348 0.02312 1.88298 A29 1.85284 0.00268 0.01659 0.00678 0.02280 1.87564 A30 1.85088 0.00301 0.01875 0.01012 0.02868 1.87956 A31 1.92248 0.00023 -0.00211 0.00432 0.00222 1.92470 A32 1.93534 -0.00000 0.00047 -0.00018 0.00029 1.93563 A33 1.93399 0.00009 0.00463 -0.00328 0.00135 1.93533 A34 1.88811 -0.00010 0.00010 -0.00106 -0.00097 1.88715 A35 1.89394 -0.00018 -0.00162 -0.00038 -0.00199 1.89196 A36 1.88868 -0.00005 -0.00160 0.00055 -0.00106 1.88761 D1 -1.04030 0.00065 0.01628 0.06021 0.07680 -0.96350 D2 -3.07581 -0.00048 -0.00837 0.06197 0.05355 -3.02225 D3 1.00987 0.00016 0.00887 0.05354 0.06257 1.07244 D4 1.07414 0.00120 0.01420 0.06784 0.08222 1.15637 D5 -0.96136 0.00007 -0.01044 0.06960 0.05898 -0.90238 D6 3.12432 0.00071 0.00679 0.06117 0.06799 -3.09087 D7 3.07464 0.00009 -0.00416 0.05891 0.05477 3.12941 D8 1.03913 -0.00103 -0.02880 0.06066 0.03152 1.07066 D9 -1.15837 -0.00039 -0.01156 0.05223 0.04054 -1.11783 D10 -1.07080 -0.00055 -0.01634 -0.02135 -0.03771 -1.10851 D11 3.12287 -0.00057 -0.01539 -0.02272 -0.03813 3.08474 D12 1.02511 -0.00056 -0.01673 -0.02111 -0.03787 0.98724 D13 3.06297 -0.00013 -0.00772 -0.02713 -0.03486 3.02811 D14 0.97346 -0.00015 -0.00677 -0.02849 -0.03528 0.93818 D15 -1.12430 -0.00014 -0.00811 -0.02689 -0.03503 -1.15933 D16 1.09346 0.00046 0.00870 -0.02026 -0.01151 1.08195 D17 -0.99605 0.00044 0.00965 -0.02163 -0.01193 -1.00798 D18 -3.09381 0.00045 0.00831 -0.02002 -0.01168 -3.10549 D19 -1.08325 0.00066 0.02426 0.02306 0.04748 -1.03576 D20 3.07656 0.00034 0.01819 0.02041 0.03877 3.11532 D21 1.06217 0.00065 0.02745 0.02343 0.05106 1.11323 D22 -3.11792 -0.00023 -0.00239 0.02953 0.02700 -3.09092 D23 1.04188 -0.00055 -0.00846 0.02687 0.01828 1.06016 D24 -0.97250 -0.00024 0.00080 0.02990 0.03057 -0.94193 D25 1.09482 0.00026 0.00575 0.03429 0.04000 1.13481 D26 -1.02857 -0.00005 -0.00031 0.03163 0.03128 -0.99728 D27 -3.04295 0.00026 0.00895 0.03465 0.04357 -2.99938 D28 2.75099 0.00076 0.00123 0.01382 0.01512 2.76611 D29 -1.43595 0.00045 -0.00075 0.01068 0.01021 -1.42575 D30 0.66243 0.00097 0.00363 0.01483 0.01847 0.68091 D31 -1.50988 0.00053 0.00442 0.00848 0.01286 -1.49702 D32 0.58636 0.00022 0.00244 0.00534 0.00795 0.59430 D33 2.68475 0.00074 0.00682 0.00949 0.01621 2.70096 D34 0.53492 0.00051 0.00462 0.00972 0.01416 0.54908 D35 2.63116 0.00019 0.00263 0.00659 0.00925 2.64041 D36 -1.55364 0.00071 0.00701 0.01073 0.01752 -1.53612 D37 -1.02652 0.00019 0.00426 0.03485 0.03910 -0.98742 D38 -3.11438 0.00008 0.00262 0.03381 0.03641 -3.07797 D39 1.09301 0.00010 0.00234 0.03477 0.03711 1.13012 D40 1.07879 0.00038 0.00984 0.03688 0.04671 1.12551 D41 -1.00906 0.00027 0.00820 0.03584 0.04403 -0.96504 D42 -3.08486 0.00029 0.00792 0.03681 0.04473 -3.04014 D43 3.11796 -0.00005 0.00589 0.02642 0.03232 -3.13290 D44 1.03010 -0.00016 0.00425 0.02538 0.02964 1.05974 D45 -1.04570 -0.00014 0.00398 0.02634 0.03034 -1.01536 Item Value Threshold Converged? Maximum Force 0.005260 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.246631 0.001800 NO RMS Displacement 0.046466 0.001200 NO Predicted change in Energy=-6.571286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045359 0.061555 -0.047269 2 6 0 0.006136 -0.062176 1.484792 3 1 0 1.051138 -0.129919 1.822565 4 6 0 -0.717191 -1.325525 1.997926 5 6 0 -2.183448 -1.465638 1.575002 6 1 0 -2.784323 -0.599787 1.876765 7 1 0 -2.631528 -2.353070 2.035786 8 1 0 -2.280128 -1.584250 0.489622 9 1 0 -0.655128 -1.313811 3.094197 10 1 0 -0.161686 -2.208777 1.666018 11 6 0 -0.611496 1.223009 2.087691 12 1 0 -0.997095 1.021642 3.092532 13 1 0 0.127559 2.026072 2.166025 14 1 0 -1.446652 1.596576 1.483476 15 6 0 0.895121 1.214352 -0.569381 16 1 0 0.476272 2.173206 -0.242993 17 1 0 0.927203 1.211560 -1.662146 18 1 0 1.922586 1.141529 -0.197729 19 35 0 0.754577 -1.629334 -0.864854 20 1 0 -0.967374 0.120962 -0.451355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537549 0.000000 3 H 2.131791 1.100323 0.000000 4 C 2.586174 1.543554 2.141778 0.000000 5 C 3.151453 2.602330 3.508273 1.532450 0.000000 6 H 3.485165 2.868680 3.864515 2.194176 1.096271 7 H 4.163563 3.536816 4.306959 2.173009 1.095735 8 H 2.899106 2.921314 3.871582 2.187393 1.096114 9 H 3.500160 2.143373 2.435158 1.098089 2.160270 10 H 2.851775 2.160765 2.411866 1.094935 2.155936 11 C 2.517635 1.548114 2.159875 2.552304 3.156375 12 H 3.444826 2.183108 2.670987 2.604937 3.145932 13 H 2.960533 2.199910 2.370498 3.460501 4.228723 14 H 2.631648 2.205006 3.055278 3.055396 3.150936 15 C 1.524348 2.576712 2.748238 3.954945 4.610673 16 H 2.164039 2.864123 3.146647 4.322868 4.860082 17 H 2.169790 3.517667 3.736058 4.747311 5.227108 18 H 2.170936 2.820029 2.541179 4.227964 5.176815 19 Br 2.007621 2.921812 3.091668 3.233251 3.822523 20 H 1.091990 2.174838 3.050908 2.855502 2.846446 6 7 8 9 10 6 H 0.000000 7 H 1.767099 0.000000 8 H 1.774132 1.762154 0.000000 9 H 2.554494 2.471123 3.081813 0.000000 10 H 3.084070 2.501533 2.502346 1.756174 0.000000 11 C 2.843985 4.107502 3.635775 2.729545 3.486731 12 H 2.702092 3.895737 3.900254 2.360357 3.628837 13 H 3.931649 5.177491 4.652065 3.553720 4.274063 14 H 2.601547 4.160371 3.435125 3.419252 4.020593 15 C 4.776299 5.652490 4.363011 4.713458 4.222755 16 H 4.776436 5.944614 4.717303 4.957439 4.822145 17 H 5.438776 6.248668 4.767980 5.612849 4.895003 18 H 5.430534 6.159608 5.056197 4.848721 4.363748 19 Br 4.593501 4.516992 3.323564 4.214370 2.753290 20 H 3.039889 3.882797 2.348725 3.837579 3.249628 11 12 13 14 15 11 C 0.000000 12 H 1.094962 0.000000 13 H 1.094189 1.769787 0.000000 14 H 1.096409 1.766836 1.768751 0.000000 15 C 3.054505 4.126406 2.954740 3.137550 0.000000 16 H 2.741934 3.823956 2.438569 2.647799 1.096068 17 H 4.053270 5.132831 3.994715 3.959591 1.093239 18 H 3.413408 4.400538 3.097075 3.792794 1.095040 19 Br 4.326608 5.075129 4.789715 4.557034 2.862447 20 H 2.790683 3.656671 3.417455 2.480064 2.162942 16 17 18 19 20 16 H 0.000000 17 H 1.772595 0.000000 18 H 1.777141 1.772063 0.000000 19 Br 3.863091 2.955699 3.080095 0.000000 20 H 2.517784 2.498968 3.075346 2.489906 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 -0.005229 0.731898 0.377161 2 6 0 1.174807 0.390567 -0.547536 3 1 0 0.876983 0.691635 -1.563100 4 6 0 1.517806 -1.113313 -0.604600 5 6 0 1.895078 -1.756693 0.734105 6 1 0 2.739057 -1.246990 1.213388 7 1 0 2.183756 -2.803532 0.587725 8 1 0 1.052637 -1.751244 1.435339 9 1 0 2.350015 -1.231057 -1.311257 10 1 0 0.667635 -1.652428 -1.035237 11 6 0 2.407524 1.233055 -0.138542 12 1 0 3.326102 0.758770 -0.499389 13 1 0 2.362702 2.242153 -0.559209 14 1 0 2.492770 1.329474 0.950288 15 6 0 -0.458472 2.186074 0.317332 16 1 0 0.342721 2.848285 0.665086 17 1 0 -1.333487 2.348355 0.952299 18 1 0 -0.722396 2.470928 -0.706540 19 35 0 -1.592818 -0.413686 -0.067519 20 1 0 0.221036 0.445140 1.406246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2412490 1.1677280 0.8516675 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 535.5449396841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999909 -0.002460 0.004943 0.012283 Ang= -1.54 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18973734 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0065 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 -0.000214942 0.001962639 0.001146253 2 6 0.001262054 -0.000592692 -0.000350653 3 1 -0.001064781 -0.000368443 0.000494003 4 6 -0.000200501 -0.000798310 0.000442092 5 6 -0.000587499 -0.000165786 -0.000364818 6 1 -0.000237700 0.000056279 0.000064384 7 1 0.000047446 0.000101334 0.000137902 8 1 0.000413435 -0.000025500 0.000043670 9 1 -0.000127301 0.000018272 0.000166066 10 1 -0.000362936 0.000167700 0.000153385 11 6 0.000664799 -0.000174279 -0.000810683 12 1 0.000706539 0.000849719 0.000567721 13 1 -0.000467209 0.000605817 -0.000494750 14 1 -0.000821674 -0.000102334 0.000673744 15 6 0.000339453 -0.000888205 -0.000455518 16 1 -0.000251852 0.000161754 0.000286136 17 1 -0.000097685 0.000161692 0.000044210 18 1 0.000044439 0.000033917 0.000077972 19 35 0.000962234 -0.000658404 -0.001626981 20 1 -0.000006320 -0.000345169 -0.000194136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962639 RMS 0.000588835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015725 RMS 0.000538518 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -5.89D-04 DEPred=-6.57D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.4270D+00 8.3236D-01 Trust test= 8.96D-01 RLast= 2.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.00237 0.00289 0.03165 Eigenvalues --- 0.03516 0.03971 0.04694 0.04835 0.05016 Eigenvalues --- 0.05260 0.05464 0.05475 0.05527 0.05867 Eigenvalues --- 0.07810 0.08790 0.09282 0.09456 0.09860 Eigenvalues --- 0.12470 0.13329 0.15081 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16048 0.16063 Eigenvalues --- 0.16172 0.17290 0.17450 0.19044 0.19775 Eigenvalues --- 0.22352 0.23407 0.27847 0.28525 0.28617 Eigenvalues --- 0.29233 0.34625 0.34799 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34823 0.34880 0.34956 0.67397 RFO step: Lambda=-3.89007819D-04 EMin= 2.22517908D-03 Quartic linear search produced a step of -0.07173. Iteration 1 RMS(Cart)= 0.05201818 RMS(Int)= 0.00096060 Iteration 2 RMS(Cart)= 0.00126956 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90555 0.00078 0.00195 -0.00682 -0.00487 2.90067 R2 2.88060 -0.00037 0.00053 -0.00390 -0.00337 2.87723 R3 3.79385 0.00156 -0.00221 0.01837 0.01615 3.81001 R4 2.06356 0.00006 0.00017 -0.00048 -0.00032 2.06325 R5 2.07931 -0.00084 -0.00037 -0.00410 -0.00447 2.07484 R6 2.91690 0.00124 0.00120 -0.00207 -0.00087 2.91602 R7 2.92551 0.00092 0.00006 0.00281 0.00287 2.92838 R8 2.89591 0.00038 0.00049 -0.00133 -0.00084 2.89507 R9 2.07509 0.00016 -0.00003 0.00063 0.00059 2.07568 R10 2.06913 -0.00037 -0.00027 0.00025 -0.00002 2.06911 R11 2.07165 0.00019 0.00002 0.00044 0.00046 2.07211 R12 2.07064 -0.00004 0.00001 -0.00010 -0.00009 2.07055 R13 2.07135 -0.00008 -0.00003 -0.00001 -0.00004 2.07132 R14 2.06918 0.00012 0.00044 -0.00182 -0.00138 2.06780 R15 2.06772 0.00009 0.00044 -0.00180 -0.00136 2.06636 R16 2.07191 0.00022 0.00059 -0.00224 -0.00164 2.07027 R17 2.07127 0.00032 -0.00002 0.00099 0.00097 2.07224 R18 2.06592 -0.00005 0.00004 -0.00033 -0.00029 2.06563 R19 2.06933 0.00007 0.00002 0.00012 0.00014 2.06947 A1 2.00025 -0.00095 -0.00081 -0.00010 -0.00090 1.99934 A2 1.92519 0.00202 0.00075 0.00821 0.00896 1.93415 A3 1.92777 0.00003 -0.00080 0.00474 0.00395 1.93173 A4 1.87604 -0.00121 -0.00028 -0.00524 -0.00553 1.87051 A5 1.92742 0.00046 -0.00024 0.00023 -0.00000 1.92741 A6 1.79543 -0.00027 0.00166 -0.00892 -0.00729 1.78813 A7 1.86148 0.00006 -0.00047 0.00574 0.00516 1.86664 A8 1.99223 0.00130 -0.00063 0.01139 0.01071 2.00294 A9 1.90861 -0.00134 0.00040 -0.01143 -0.01101 1.89759 A10 1.86775 -0.00031 -0.00082 0.00649 0.00560 1.87335 A11 1.88647 0.00014 0.00091 -0.00840 -0.00748 1.87899 A12 1.94232 0.00012 0.00060 -0.00392 -0.00328 1.93905 A13 2.01690 -0.00011 0.00014 -0.00128 -0.00114 2.01577 A14 1.87200 0.00002 -0.00025 0.00216 0.00191 1.87391 A15 1.89834 0.00025 -0.00044 0.00312 0.00267 1.90101 A16 1.90771 0.00009 -0.00041 0.00283 0.00242 1.91013 A17 1.90500 -0.00023 -0.00001 -0.00244 -0.00244 1.90255 A18 1.85726 0.00000 0.00106 -0.00468 -0.00362 1.85364 A19 1.95654 0.00033 0.00000 0.00215 0.00215 1.95869 A20 1.92758 -0.00008 -0.00054 0.00212 0.00157 1.92915 A21 1.94718 -0.00059 0.00023 -0.00464 -0.00441 1.94277 A22 1.87525 -0.00011 0.00014 -0.00108 -0.00095 1.87431 A23 1.88566 0.00018 -0.00001 0.00130 0.00129 1.88695 A24 1.86784 0.00029 0.00021 0.00017 0.00038 1.86822 A25 1.92326 0.00069 0.00205 -0.00642 -0.00436 1.91891 A26 1.94733 0.00043 0.00155 -0.00556 -0.00400 1.94332 A27 1.95210 0.00043 0.00135 -0.00396 -0.00261 1.94949 A28 1.88298 -0.00067 -0.00166 0.00420 0.00255 1.88553 A29 1.87564 -0.00053 -0.00164 0.00511 0.00349 1.87912 A30 1.87956 -0.00045 -0.00206 0.00757 0.00552 1.88508 A31 1.92470 -0.00042 -0.00016 -0.00258 -0.00274 1.92196 A32 1.93563 0.00020 -0.00002 0.00174 0.00171 1.93734 A33 1.93533 0.00006 -0.00010 0.00132 0.00122 1.93655 A34 1.88715 0.00007 0.00007 -0.00034 -0.00027 1.88688 A35 1.89196 0.00009 0.00014 -0.00112 -0.00098 1.89098 A36 1.88761 0.00002 0.00008 0.00095 0.00103 1.88864 D1 -0.96350 0.00026 -0.00551 -0.05256 -0.05805 -1.02156 D2 -3.02225 -0.00015 -0.00384 -0.07099 -0.07486 -3.09711 D3 1.07244 -0.00022 -0.00449 -0.06517 -0.06966 1.00278 D4 1.15637 -0.00046 -0.00590 -0.05324 -0.05912 1.09725 D5 -0.90238 -0.00087 -0.00423 -0.07166 -0.07592 -0.97831 D6 -3.09087 -0.00094 -0.00488 -0.06585 -0.07073 3.12158 D7 3.12941 0.00036 -0.00393 -0.05672 -0.06062 3.06879 D8 1.07066 -0.00005 -0.00226 -0.07514 -0.07742 0.99323 D9 -1.11783 -0.00012 -0.00291 -0.06933 -0.07223 -1.19006 D10 -1.10851 0.00052 0.00270 0.00572 0.00843 -1.10008 D11 3.08474 0.00059 0.00274 0.00671 0.00945 3.09419 D12 0.98724 0.00040 0.00272 0.00349 0.00620 0.99344 D13 3.02811 -0.00053 0.00250 -0.00086 0.00164 3.02975 D14 0.93818 -0.00047 0.00253 0.00012 0.00266 0.94084 D15 -1.15933 -0.00066 0.00251 -0.00310 -0.00058 -1.15991 D16 1.08195 0.00020 0.00083 0.01224 0.01306 1.09501 D17 -1.00798 0.00026 0.00086 0.01323 0.01408 -0.99390 D18 -3.10549 0.00007 0.00084 0.01000 0.01083 -3.09465 D19 -1.03576 0.00063 -0.00341 0.06219 0.05880 -0.97696 D20 3.11532 0.00058 -0.00278 0.05773 0.05497 -3.11289 D21 1.11323 0.00044 -0.00366 0.06052 0.05688 1.17011 D22 -3.09092 0.00000 -0.00194 0.04411 0.04216 -3.04876 D23 1.06016 -0.00005 -0.00131 0.03966 0.03833 1.09850 D24 -0.94193 -0.00019 -0.00219 0.04245 0.04024 -0.90169 D25 1.13481 -0.00005 -0.00287 0.05251 0.04964 1.18445 D26 -0.99728 -0.00011 -0.00224 0.04806 0.04581 -0.95148 D27 -2.99938 -0.00024 -0.00313 0.05084 0.04771 -2.95166 D28 2.76611 0.00109 -0.00108 0.01654 0.01545 2.78156 D29 -1.42575 0.00099 -0.00073 0.01392 0.01318 -1.41256 D30 0.68091 0.00102 -0.00133 0.01698 0.01565 0.69656 D31 -1.49702 0.00053 -0.00092 0.01266 0.01176 -1.48527 D32 0.59430 0.00043 -0.00057 0.01005 0.00949 0.60379 D33 2.70096 0.00046 -0.00116 0.01310 0.01196 2.71292 D34 0.54908 0.00032 -0.00102 0.01322 0.01219 0.56127 D35 2.64041 0.00022 -0.00066 0.01060 0.00992 2.65033 D36 -1.53612 0.00025 -0.00126 0.01366 0.01239 -1.52373 D37 -0.98742 0.00004 -0.00280 0.02057 0.01777 -0.96965 D38 -3.07797 0.00001 -0.00261 0.01908 0.01646 -3.06150 D39 1.13012 0.00008 -0.00266 0.02046 0.01780 1.14792 D40 1.12551 0.00005 -0.00335 0.02469 0.02134 1.14685 D41 -0.96504 0.00002 -0.00316 0.02320 0.02004 -0.94500 D42 -3.04014 0.00010 -0.00321 0.02458 0.02137 -3.01877 D43 -3.13290 -0.00002 -0.00232 0.01931 0.01699 -3.11591 D44 1.05974 -0.00005 -0.00213 0.01781 0.01569 1.07543 D45 -1.01536 0.00002 -0.00218 0.01919 0.01702 -0.99834 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.173588 0.001800 NO RMS Displacement 0.052017 0.001200 NO Predicted change in Energy=-2.124172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049346 0.042713 -0.040585 2 6 0 0.018803 -0.086765 1.488610 3 1 0 1.060953 -0.171998 1.823523 4 6 0 -0.736742 -1.323932 2.017482 5 6 0 -2.188989 -1.459827 1.548921 6 1 0 -2.785849 -0.570777 1.784906 7 1 0 -2.670817 -2.315968 2.034095 8 1 0 -2.244408 -1.630326 0.467589 9 1 0 -0.709098 -1.280712 3.114686 10 1 0 -0.184430 -2.225588 1.733173 11 6 0 -0.561893 1.219434 2.086937 12 1 0 -0.933493 1.033386 3.099183 13 1 0 0.198302 2.003338 2.144171 14 1 0 -1.397960 1.601323 1.490817 15 6 0 0.847426 1.231158 -0.559107 16 1 0 0.391193 2.168827 -0.219819 17 1 0 0.870781 1.240579 -1.651902 18 1 0 1.879722 1.198590 -0.194993 19 35 0 0.831132 -1.613081 -0.884441 20 1 0 -0.964074 0.057801 -0.446577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534970 0.000000 3 H 2.131748 1.097957 0.000000 4 C 2.592545 1.543093 2.143894 0.000000 5 C 3.129584 2.600631 3.506570 1.532005 0.000000 6 H 3.427407 2.861491 3.867610 2.195490 1.096513 7 H 4.155353 3.535669 4.308951 2.173720 1.095687 8 H 2.884200 2.923558 3.858847 2.183828 1.096094 9 H 3.504630 2.144639 2.455490 1.098403 2.161893 10 H 2.888954 2.162332 2.403410 1.094926 2.153740 11 C 2.506917 1.549632 2.153856 2.550315 3.180462 12 H 3.435921 2.180723 2.656704 2.601103 3.193069 13 H 2.939285 2.197842 2.362005 3.458480 4.248175 14 H 2.620907 2.203829 3.049855 3.044947 3.162237 15 C 1.522564 2.572292 2.773332 3.959405 4.572199 16 H 2.160867 2.853962 3.178567 4.298502 4.790919 17 H 2.169328 3.514331 3.756344 4.756598 5.186488 18 H 2.170293 2.819517 2.573577 4.254885 5.163606 19 Br 2.016168 2.936135 3.076136 3.311041 3.881478 20 H 1.091823 2.175291 3.050721 2.834158 2.790273 6 7 8 9 10 6 H 0.000000 7 H 1.766641 0.000000 8 H 1.775142 1.762348 0.000000 9 H 2.566168 2.467342 3.080022 0.000000 10 H 3.083579 2.506161 2.489890 1.754038 0.000000 11 C 2.870898 4.116967 3.684329 2.707151 3.483648 12 H 2.780626 3.920571 3.967260 2.325004 3.612201 13 H 3.957309 5.186556 4.688419 3.542635 4.266054 14 H 2.594367 4.154574 3.493856 3.378995 4.022019 15 C 4.684235 5.628929 4.336086 4.714766 4.274152 16 H 4.649510 5.879576 4.674665 4.922285 4.843181 17 H 5.335129 6.227240 4.736955 5.619012 4.958479 18 H 5.368260 6.166714 5.044822 4.878822 4.438867 19 Br 4.614582 4.612544 3.359648 4.298349 2.873749 20 H 2.948472 3.834251 2.307537 3.813033 3.251618 11 12 13 14 15 11 C 0.000000 12 H 1.094232 0.000000 13 H 1.093470 1.770259 0.000000 14 H 1.095539 1.767801 1.771027 0.000000 15 C 2.997977 4.073559 2.885366 3.062837 0.000000 16 H 2.670363 3.749639 2.377612 2.539568 1.096581 17 H 4.003988 5.086368 3.929910 3.892815 1.093085 18 H 3.342024 4.335097 2.991067 3.707742 1.095114 19 Br 4.335060 5.097740 4.759354 4.576363 2.862831 20 H 2.815996 3.677651 3.442122 2.514799 2.161242 16 17 18 19 20 16 H 0.000000 17 H 1.772713 0.000000 18 H 1.776991 1.772656 0.000000 19 Br 3.864984 2.955325 3.079021 0.000000 20 H 2.518849 2.493685 3.074390 2.491252 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.005448 0.699117 0.380865 2 6 0 1.172954 0.368096 -0.559076 3 1 0 0.855897 0.644953 -1.573145 4 6 0 1.572810 -1.121902 -0.593073 5 6 0 1.928331 -1.740352 0.762716 6 1 0 2.724042 -1.186734 1.275252 7 1 0 2.276480 -2.771418 0.635343 8 1 0 1.056111 -1.775400 1.425606 9 1 0 2.429688 -1.215965 -1.273811 10 1 0 0.758674 -1.697746 -1.045234 11 6 0 2.382159 1.261768 -0.184203 12 1 0 3.307091 0.816424 -0.563034 13 1 0 2.286658 2.262031 -0.615517 14 1 0 2.485204 1.369386 0.901157 15 6 0 -0.425017 2.159477 0.365113 16 1 0 0.393335 2.797797 0.719143 17 1 0 -1.287838 2.320616 1.016579 18 1 0 -0.696514 2.476887 -0.647219 19 35 0 -1.618211 -0.405043 -0.076846 20 1 0 0.228441 0.378448 1.400434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2522212 1.1424416 0.8438512 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 533.7316113621 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000029 -0.000577 -0.001368 Ang= -0.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18969713 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0065 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 0.000220184 -0.000082169 -0.000834728 2 6 0.000214032 0.001589920 0.000369589 3 1 0.000262955 -0.000908509 0.000596846 4 6 0.000525233 -0.001615485 -0.000750180 5 6 -0.000855765 -0.000241091 -0.000372928 6 1 -0.000077599 0.000067957 0.000029279 7 1 0.000125202 0.000041663 0.000136277 8 1 0.000036639 0.000039578 0.000152109 9 1 0.000016602 0.000124281 -0.000228654 10 1 0.000101302 -0.000221107 -0.000801770 11 6 0.000554967 -0.001728474 -0.000359675 12 1 0.000375365 0.001144280 0.000944517 13 1 -0.000697723 0.001092541 -0.000346580 14 1 -0.001200603 0.000541939 0.000797530 15 6 0.000724936 0.000346633 -0.000592565 16 1 0.000171195 -0.000146862 -0.000312251 17 1 -0.000006582 -0.000102795 0.000015687 18 1 0.000063821 0.000040028 0.000003753 19 35 -0.000528886 -0.000002229 0.001370494 20 1 -0.000025277 0.000019901 0.000183248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728474 RMS 0.000622200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544864 RMS 0.000747309 Search for a local minimum. Step number 7 out of a maximum of 110 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 7 DE= 4.02D-05 DEPred=-2.12D-04 R=-1.89D-01 Trust test=-1.89D-01 RLast= 2.66D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00237 0.00239 0.00465 0.02397 Eigenvalues --- 0.03185 0.04402 0.04687 0.04846 0.05045 Eigenvalues --- 0.05259 0.05435 0.05477 0.05543 0.05689 Eigenvalues --- 0.07917 0.08782 0.09324 0.09482 0.10154 Eigenvalues --- 0.12565 0.14432 0.15446 0.15979 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16041 0.16169 Eigenvalues --- 0.16404 0.17228 0.17584 0.18884 0.20479 Eigenvalues --- 0.22267 0.26855 0.27540 0.28527 0.28829 Eigenvalues --- 0.29570 0.34700 0.34800 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34821 Eigenvalues --- 0.34850 0.34916 0.35139 0.68029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.29418157D-04. DidBck=T Rises=T En-DIIS coefs: 0.47650 0.52350 Iteration 1 RMS(Cart)= 0.02934295 RMS(Int)= 0.00028053 Iteration 2 RMS(Cart)= 0.00039304 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90067 0.00019 0.00255 -0.00094 0.00161 2.90229 R2 2.87723 0.00091 0.00177 -0.00037 0.00140 2.87863 R3 3.81001 -0.00078 -0.00846 0.00574 -0.00272 3.80729 R4 2.06325 -0.00004 0.00017 0.00004 0.00020 2.06345 R5 2.07484 0.00050 0.00234 -0.00350 -0.00116 2.07367 R6 2.91602 0.00088 0.00046 0.00158 0.00204 2.91806 R7 2.92838 0.00165 -0.00150 0.00148 -0.00002 2.92836 R8 2.89507 0.00076 0.00044 0.00095 0.00139 2.89646 R9 2.07568 -0.00022 -0.00031 0.00007 -0.00024 2.07544 R10 2.06911 0.00044 0.00001 0.00010 0.00011 2.06922 R11 2.07211 0.00010 -0.00024 0.00046 0.00022 2.07233 R12 2.07055 -0.00003 0.00005 -0.00008 -0.00003 2.07052 R13 2.07132 -0.00016 0.00002 -0.00020 -0.00018 2.07113 R14 2.06780 0.00055 0.00072 0.00018 0.00090 2.06870 R15 2.06636 0.00028 0.00071 -0.00007 0.00064 2.06700 R16 2.07027 0.00067 0.00086 0.00035 0.00122 2.07148 R17 2.07224 -0.00029 -0.00051 0.00028 -0.00023 2.07201 R18 2.06563 -0.00002 0.00015 -0.00017 -0.00002 2.06561 R19 2.06947 0.00006 -0.00007 0.00018 0.00011 2.06958 A1 1.99934 0.00250 0.00047 0.00290 0.00336 2.00270 A2 1.93415 -0.00254 -0.00469 -0.00123 -0.00592 1.92823 A3 1.93173 -0.00054 -0.00207 0.00267 0.00058 1.93231 A4 1.87051 0.00036 0.00290 -0.00416 -0.00125 1.86926 A5 1.92741 -0.00055 0.00000 0.00289 0.00288 1.93029 A6 1.78813 0.00053 0.00382 -0.00407 -0.00024 1.78789 A7 1.86664 0.00004 -0.00270 0.00068 -0.00198 1.86466 A8 2.00294 -0.00249 -0.00561 0.00060 -0.00499 1.99794 A9 1.89759 0.00180 0.00577 -0.00179 0.00397 1.90157 A10 1.87335 0.00020 -0.00293 0.00009 -0.00282 1.87053 A11 1.87899 -0.00031 0.00392 -0.00097 0.00294 1.88194 A12 1.93905 0.00080 0.00171 0.00130 0.00300 1.94205 A13 2.01577 0.00059 0.00059 -0.00029 0.00030 2.01607 A14 1.87391 -0.00018 -0.00100 0.00105 0.00005 1.87396 A15 1.90101 -0.00033 -0.00140 -0.00020 -0.00160 1.89941 A16 1.91013 -0.00022 -0.00127 0.00105 -0.00022 1.90991 A17 1.90255 -0.00017 0.00128 -0.00190 -0.00062 1.90193 A18 1.85364 0.00030 0.00189 0.00040 0.00229 1.85593 A19 1.95869 0.00007 -0.00113 0.00153 0.00041 1.95910 A20 1.92915 -0.00025 -0.00082 -0.00038 -0.00120 1.92795 A21 1.94277 0.00001 0.00231 -0.00262 -0.00031 1.94246 A22 1.87431 0.00005 0.00050 -0.00044 0.00006 1.87436 A23 1.88695 -0.00000 -0.00067 0.00101 0.00033 1.88729 A24 1.86822 0.00013 -0.00020 0.00097 0.00077 1.86899 A25 1.91891 0.00106 0.00228 0.00162 0.00390 1.92280 A26 1.94332 0.00096 0.00210 0.00110 0.00320 1.94652 A27 1.94949 0.00104 0.00136 0.00222 0.00358 1.95307 A28 1.88553 -0.00110 -0.00134 -0.00249 -0.00382 1.88171 A29 1.87912 -0.00107 -0.00183 -0.00179 -0.00362 1.87550 A30 1.88508 -0.00106 -0.00289 -0.00094 -0.00384 1.88124 A31 1.92196 0.00031 0.00144 -0.00128 0.00016 1.92211 A32 1.93734 -0.00022 -0.00090 0.00037 -0.00052 1.93682 A33 1.93655 0.00006 -0.00064 0.00103 0.00039 1.93694 A34 1.88688 -0.00008 0.00014 -0.00038 -0.00024 1.88664 A35 1.89098 -0.00009 0.00051 -0.00033 0.00018 1.89116 A36 1.88864 0.00002 -0.00054 0.00057 0.00004 1.88868 D1 -1.02156 -0.00005 0.03039 0.01187 0.04226 -0.97930 D2 -3.09711 0.00117 0.03919 0.01093 0.05013 -3.04699 D3 1.00278 0.00051 0.03647 0.01020 0.04666 1.04944 D4 1.09725 0.00028 0.03095 0.00756 0.03849 1.13574 D5 -0.97831 0.00151 0.03975 0.00661 0.04637 -0.93194 D6 3.12158 0.00084 0.03703 0.00588 0.04290 -3.11870 D7 3.06879 -0.00084 0.03173 0.00345 0.03517 3.10396 D8 0.99323 0.00039 0.04053 0.00250 0.04304 1.03627 D9 -1.19006 -0.00027 0.03781 0.00177 0.03958 -1.15048 D10 -1.10008 -0.00081 -0.00441 -0.00397 -0.00839 -1.10847 D11 3.09419 -0.00076 -0.00495 -0.00290 -0.00785 3.08634 D12 0.99344 -0.00068 -0.00325 -0.00456 -0.00781 0.98563 D13 3.02975 0.00052 -0.00086 -0.00121 -0.00207 3.02768 D14 0.94084 0.00056 -0.00139 -0.00014 -0.00154 0.93931 D15 -1.15991 0.00065 0.00031 -0.00180 -0.00150 -1.16140 D16 1.09501 -0.00002 -0.00684 0.00432 -0.00251 1.09250 D17 -0.99390 0.00002 -0.00737 0.00539 -0.00197 -0.99588 D18 -3.09465 0.00010 -0.00567 0.00373 -0.00193 -3.09659 D19 -0.97696 -0.00098 -0.03078 0.00767 -0.02312 -1.00008 D20 -3.11289 -0.00095 -0.02878 0.00571 -0.02308 -3.13597 D21 1.17011 -0.00105 -0.02977 0.00479 -0.02498 1.14512 D22 -3.04876 0.00035 -0.02207 0.00639 -0.01568 -3.06444 D23 1.09850 0.00037 -0.02007 0.00442 -0.01564 1.08286 D24 -0.90169 0.00028 -0.02107 0.00351 -0.01755 -0.91924 D25 1.18445 0.00017 -0.02599 0.00678 -0.01920 1.16525 D26 -0.95148 0.00019 -0.02398 0.00482 -0.01916 -0.97064 D27 -2.95166 0.00010 -0.02498 0.00391 -0.02107 -2.97273 D28 2.78156 -0.00010 -0.00809 0.01169 0.00361 2.78516 D29 -1.41256 -0.00016 -0.00690 0.01035 0.00345 -1.40912 D30 0.69656 -0.00013 -0.00819 0.01144 0.00325 0.69981 D31 -1.48527 0.00071 -0.00615 0.01105 0.00489 -1.48038 D32 0.60379 0.00065 -0.00497 0.00971 0.00473 0.60853 D33 2.71292 0.00068 -0.00626 0.01081 0.00454 2.71746 D34 0.56127 0.00121 -0.00638 0.01131 0.00494 0.56620 D35 2.65033 0.00115 -0.00520 0.00997 0.00478 2.65511 D36 -1.52373 0.00118 -0.00649 0.01107 0.00458 -1.51915 D37 -0.96965 -0.00008 -0.00930 0.01002 0.00072 -0.96893 D38 -3.06150 -0.00002 -0.00862 0.00982 0.00120 -3.06030 D39 1.14792 -0.00003 -0.00932 0.01054 0.00122 1.14914 D40 1.14685 -0.00007 -0.01117 0.01201 0.00084 1.14768 D41 -0.94500 -0.00001 -0.01049 0.01180 0.00131 -0.94369 D42 -3.01877 -0.00002 -0.01119 0.01252 0.00133 -3.01743 D43 -3.11591 0.00007 -0.00889 0.01200 0.00311 -3.11280 D44 1.07543 0.00013 -0.00821 0.01180 0.00359 1.07901 D45 -0.99834 0.00012 -0.00891 0.01252 0.00361 -0.99473 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.106486 0.001800 NO RMS Displacement 0.029342 0.001200 NO Predicted change in Energy=-1.679644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042205 0.058797 -0.041679 2 6 0 0.010690 -0.071546 1.488280 3 1 0 1.053221 -0.146637 1.822420 4 6 0 -0.726235 -1.324857 2.008494 5 6 0 -2.184298 -1.467876 1.558052 6 1 0 -2.786549 -0.588293 1.815392 7 1 0 -2.650161 -2.335645 2.038099 8 1 0 -2.252973 -1.623407 0.475323 9 1 0 -0.683708 -1.298449 3.105630 10 1 0 -0.169322 -2.215748 1.700026 11 6 0 -0.588692 1.223906 2.091500 12 1 0 -0.955906 1.033534 3.105056 13 1 0 0.157187 2.021804 2.150182 14 1 0 -1.432984 1.597557 1.500593 15 6 0 0.876556 1.220607 -0.565617 16 1 0 0.447542 2.173333 -0.233230 17 1 0 0.901918 1.222529 -1.658395 18 1 0 1.906904 1.159902 -0.199420 19 35 0 0.775491 -1.621421 -0.877317 20 1 0 -0.970983 0.100084 -0.446718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535825 0.000000 3 H 2.130545 1.097342 0.000000 4 C 2.590020 1.544172 2.142262 0.000000 5 C 3.138023 2.602418 3.506721 1.532743 0.000000 6 H 3.445183 2.863316 3.865093 2.196521 1.096629 7 H 4.160248 3.536746 4.307355 2.173490 1.095671 8 H 2.892221 2.925496 3.863475 2.184188 1.095997 9 H 3.503515 2.145530 2.447492 1.098277 2.162284 10 H 2.872600 2.162138 2.406410 1.094985 2.153973 11 C 2.511167 1.549622 2.155613 2.553820 3.174306 12 H 3.442133 2.183913 2.659803 2.610978 3.187353 13 H 2.944634 2.200384 2.369059 3.464195 4.243941 14 H 2.631078 2.206865 3.054014 3.049256 3.156684 15 C 1.523304 2.576408 2.757406 3.959087 4.594207 16 H 2.161539 2.862502 3.158292 4.317454 4.836701 17 H 2.169597 3.517170 3.743473 4.752487 5.206587 18 H 2.171271 2.821422 2.554145 4.240558 5.170286 19 Br 2.014729 2.929690 3.088803 3.266656 3.836008 20 H 1.091930 2.176547 3.050780 2.849284 2.819528 6 7 8 9 10 6 H 0.000000 7 H 1.766759 0.000000 8 H 1.775372 1.762756 0.000000 9 H 2.567289 2.466239 3.080050 0.000000 10 H 3.084120 2.506638 2.488447 1.755492 0.000000 11 C 2.861971 4.113746 3.672744 2.720250 3.487168 12 H 2.764925 3.919217 3.956920 2.347816 3.626384 13 H 3.948452 5.184701 4.679913 3.555849 4.273885 14 H 2.590208 4.152169 3.478242 3.394762 4.022177 15 C 4.728600 5.644820 4.354988 4.717851 4.246826 16 H 4.720464 5.923308 4.712755 4.947826 4.835497 17 H 5.380619 6.240347 4.754518 5.618316 4.924256 18 H 5.398532 6.163780 5.050412 4.866016 4.394726 19 Br 4.583248 4.554653 3.316812 4.254109 2.808664 20 H 2.981155 3.863512 2.337537 3.828524 3.257951 11 12 13 14 15 11 C 0.000000 12 H 1.094708 0.000000 13 H 1.093810 1.768456 0.000000 14 H 1.096182 1.766360 1.769348 0.000000 15 C 3.034342 4.106916 2.921468 3.121745 0.000000 16 H 2.716535 3.796441 2.405810 2.621839 1.096458 17 H 4.035298 5.116415 3.962162 3.946089 1.093074 18 H 3.388274 4.373924 3.053688 3.773120 1.095172 19 Br 4.332523 5.089776 4.777147 4.570956 2.860855 20 H 2.802083 3.672419 3.421939 2.499579 2.164049 16 17 18 19 20 16 H 0.000000 17 H 1.772450 0.000000 18 H 1.777054 1.772718 0.000000 19 Br 3.862972 2.951968 3.078213 0.000000 20 H 2.521141 2.497159 3.076785 2.489812 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.004474 0.720652 0.379101 2 6 0 1.177924 0.380666 -0.551588 3 1 0 0.875616 0.674682 -1.564664 4 6 0 1.541059 -1.119373 -0.601419 5 6 0 1.892708 -1.758611 0.746550 6 1 0 2.705595 -1.229012 1.257758 7 1 0 2.215317 -2.796221 0.605899 8 1 0 1.025006 -1.779095 1.415789 9 1 0 2.389656 -1.228597 -1.290017 10 1 0 0.707618 -1.670021 -1.049923 11 6 0 2.402479 1.242587 -0.152983 12 1 0 3.323572 0.787149 -0.530540 13 1 0 2.334353 2.252595 -0.567307 14 1 0 2.502224 1.332937 0.934906 15 6 0 -0.443109 2.176059 0.335367 16 1 0 0.364013 2.829765 0.686710 17 1 0 -1.313753 2.337038 0.976364 18 1 0 -0.709046 2.474020 -0.684387 19 35 0 -1.602794 -0.407262 -0.072154 20 1 0 0.224425 0.417043 1.404652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2421699 1.1586898 0.8486732 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 534.6990824954 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000532 0.001090 0.001967 Ang= -0.26 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18989713 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0065 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 0.000593576 -0.000235102 -0.000522305 2 6 -0.000658695 0.000930180 -0.000057429 3 1 0.000651711 -0.000719138 0.000853946 4 6 -0.000075960 -0.000838757 -0.000356309 5 6 -0.000495620 -0.000077891 -0.000217635 6 1 -0.000001041 -0.000023160 0.000029600 7 1 0.000069327 0.000011637 0.000062489 8 1 0.000081191 0.000046741 0.000061087 9 1 -0.000036881 0.000198462 -0.000087506 10 1 -0.000054536 0.000074586 -0.000254698 11 6 0.000430566 -0.000909720 -0.000392134 12 1 0.000579534 0.000686905 0.000696324 13 1 -0.000394091 0.000758245 -0.000562301 14 1 -0.000820277 -0.000008351 0.000552698 15 6 0.000108502 0.000177592 -0.000106061 16 1 0.000010402 0.000081104 0.000002528 17 1 -0.000056587 -0.000014060 0.000024492 18 1 -0.000067310 -0.000064695 0.000024628 19 35 0.000121832 -0.000222663 0.000040633 20 1 0.000014357 0.000148083 0.000207951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930180 RMS 0.000400499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928587 RMS 0.000279018 Search for a local minimum. Step number 8 out of a maximum of 110 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 7 8 DE= -2.00D-04 DEPred=-1.68D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 7.1352D-01 4.3417D-01 Trust test= 1.19D+00 RLast= 1.45D-01 DXMaxT set to 4.34D-01 ITU= 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00237 0.00245 0.00506 0.01998 Eigenvalues --- 0.03191 0.04602 0.04622 0.04763 0.04933 Eigenvalues --- 0.05095 0.05262 0.05457 0.05487 0.05553 Eigenvalues --- 0.07880 0.08785 0.09305 0.09457 0.10124 Eigenvalues --- 0.12551 0.14108 0.15679 0.15934 0.15998 Eigenvalues --- 0.16000 0.16002 0.16011 0.16047 0.16116 Eigenvalues --- 0.16433 0.17188 0.17402 0.18466 0.20068 Eigenvalues --- 0.22366 0.26007 0.27748 0.28485 0.28626 Eigenvalues --- 0.29426 0.34646 0.34797 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34823 Eigenvalues --- 0.34828 0.34914 0.35135 0.67116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.37542713D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.69338 -0.39374 -0.29964 Iteration 1 RMS(Cart)= 0.01004546 RMS(Int)= 0.00010261 Iteration 2 RMS(Cart)= 0.00010683 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90229 0.00033 -0.00034 -0.00175 -0.00209 2.90020 R2 2.87863 0.00015 -0.00004 -0.00045 -0.00049 2.87814 R3 3.80729 0.00021 0.00295 0.00626 0.00922 3.81650 R4 2.06345 -0.00008 0.00005 -0.00051 -0.00046 2.06299 R5 2.07367 0.00093 -0.00215 0.00971 0.00757 2.08124 R6 2.91806 0.00048 0.00115 0.00003 0.00119 2.91925 R7 2.92836 0.00063 0.00085 -0.00096 -0.00011 2.92825 R8 2.89646 0.00035 0.00071 0.00104 0.00176 2.89822 R9 2.07544 -0.00008 0.00001 -0.00034 -0.00033 2.07512 R10 2.06922 -0.00002 0.00007 0.00001 0.00008 2.06930 R11 2.07233 -0.00001 0.00029 -0.00004 0.00024 2.07257 R12 2.07052 -0.00001 -0.00005 -0.00007 -0.00012 2.07040 R13 2.07113 -0.00007 -0.00014 -0.00024 -0.00038 2.07075 R14 2.06870 0.00033 0.00021 0.00076 0.00097 2.06966 R15 2.06700 0.00026 0.00004 0.00052 0.00056 2.06756 R16 2.07148 0.00033 0.00035 0.00056 0.00091 2.07240 R17 2.07201 0.00007 0.00013 0.00057 0.00070 2.07270 R18 2.06561 -0.00003 -0.00010 -0.00025 -0.00035 2.06526 R19 2.06958 -0.00005 0.00012 -0.00033 -0.00021 2.06937 A1 2.00270 0.00020 0.00206 0.00115 0.00319 2.00590 A2 1.92823 -0.00020 -0.00142 -0.00131 -0.00273 1.92550 A3 1.93231 -0.00015 0.00159 -0.00092 0.00064 1.93295 A4 1.86926 0.00005 -0.00253 0.00107 -0.00145 1.86781 A5 1.93029 -0.00004 0.00200 0.00024 0.00222 1.93251 A6 1.78789 0.00014 -0.00235 -0.00036 -0.00271 1.78519 A7 1.86466 0.00003 0.00017 -0.00027 -0.00012 1.86454 A8 1.99794 -0.00058 -0.00025 -0.00240 -0.00267 1.99528 A9 1.90157 0.00029 -0.00055 0.00048 -0.00006 1.90151 A10 1.87053 0.00001 -0.00027 -0.00033 -0.00062 1.86991 A11 1.88194 -0.00007 -0.00020 0.00053 0.00033 1.88227 A12 1.94205 0.00032 0.00110 0.00203 0.00314 1.94519 A13 2.01607 0.00022 -0.00013 -0.00060 -0.00074 2.01534 A14 1.87396 -0.00013 0.00061 -0.00052 0.00009 1.87405 A15 1.89941 -0.00011 -0.00031 -0.00139 -0.00170 1.89771 A16 1.90991 -0.00005 0.00057 0.00115 0.00172 1.91163 A17 1.90193 -0.00008 -0.00116 -0.00044 -0.00160 1.90033 A18 1.85593 0.00015 0.00051 0.00204 0.00255 1.85848 A19 1.95910 0.00003 0.00093 0.00046 0.00139 1.96049 A20 1.92795 -0.00011 -0.00036 -0.00057 -0.00093 1.92702 A21 1.94246 -0.00008 -0.00153 -0.00177 -0.00331 1.93915 A22 1.87436 0.00003 -0.00024 -0.00011 -0.00035 1.87401 A23 1.88729 0.00004 0.00062 0.00092 0.00154 1.88882 A24 1.86899 0.00011 0.00064 0.00120 0.00184 1.87083 A25 1.92280 0.00057 0.00140 0.00148 0.00287 1.92567 A26 1.94652 0.00048 0.00102 0.00140 0.00242 1.94894 A27 1.95307 0.00039 0.00170 0.00114 0.00283 1.95590 A28 1.88171 -0.00057 -0.00189 -0.00231 -0.00420 1.87751 A29 1.87550 -0.00046 -0.00147 -0.00097 -0.00244 1.87306 A30 1.88124 -0.00050 -0.00101 -0.00101 -0.00202 1.87922 A31 1.92211 0.00010 -0.00071 0.00063 -0.00008 1.92203 A32 1.93682 -0.00006 0.00015 -0.00032 -0.00017 1.93665 A33 1.93694 -0.00012 0.00064 -0.00101 -0.00037 1.93657 A34 1.88664 -0.00001 -0.00025 0.00006 -0.00019 1.88644 A35 1.89116 0.00002 -0.00017 -0.00010 -0.00027 1.89089 A36 1.88868 0.00008 0.00033 0.00077 0.00110 1.88978 D1 -0.97930 -0.00014 0.01191 -0.00571 0.00621 -0.97309 D2 -3.04699 0.00017 0.01233 -0.00369 0.00864 -3.03835 D3 1.04944 -0.00005 0.01148 -0.00499 0.00650 1.05594 D4 1.13574 -0.00009 0.00898 -0.00448 0.00450 1.14025 D5 -0.93194 0.00022 0.00940 -0.00246 0.00693 -0.92501 D6 -3.11870 -0.00000 0.00855 -0.00376 0.00480 -3.11390 D7 3.10396 -0.00012 0.00622 -0.00618 0.00005 3.10401 D8 1.03627 0.00019 0.00665 -0.00416 0.00248 1.03876 D9 -1.15048 -0.00003 0.00580 -0.00546 0.00034 -1.15014 D10 -1.10847 0.00001 -0.00329 0.00543 0.00213 -1.10634 D11 3.08634 -0.00000 -0.00261 0.00515 0.00253 3.08887 D12 0.98563 0.00001 -0.00356 0.00506 0.00150 0.98713 D13 3.02768 0.00009 -0.00095 0.00554 0.00460 3.03228 D14 0.93931 0.00008 -0.00027 0.00527 0.00500 0.94430 D15 -1.16140 0.00010 -0.00121 0.00518 0.00397 -1.15744 D16 1.09250 -0.00007 0.00217 0.00529 0.00747 1.09997 D17 -0.99588 -0.00008 0.00285 0.00501 0.00787 -0.98801 D18 -3.09659 -0.00006 0.00191 0.00493 0.00684 -3.08975 D19 -1.00008 -0.00019 0.00159 -0.00589 -0.00429 -1.00438 D20 -3.13597 -0.00017 0.00047 -0.00657 -0.00610 3.14112 D21 1.14512 -0.00023 -0.00028 -0.00799 -0.00827 1.13685 D22 -3.06444 0.00011 0.00176 -0.00390 -0.00214 -3.06658 D23 1.08286 0.00013 0.00064 -0.00458 -0.00394 1.07892 D24 -0.91924 0.00007 -0.00011 -0.00600 -0.00611 -0.92535 D25 1.16525 0.00001 0.00156 -0.00546 -0.00390 1.16135 D26 -0.97064 0.00003 0.00044 -0.00614 -0.00570 -0.97634 D27 -2.97273 -0.00003 -0.00031 -0.00756 -0.00787 -2.98061 D28 2.78516 0.00044 0.00713 0.01913 0.02626 2.81143 D29 -1.40912 0.00042 0.00634 0.01813 0.02447 -1.38465 D30 0.69981 0.00039 0.00695 0.01862 0.02556 0.72537 D31 -1.48038 0.00059 0.00692 0.01935 0.02627 -1.45411 D32 0.60853 0.00057 0.00613 0.01834 0.02447 0.63300 D33 2.71746 0.00054 0.00673 0.01883 0.02557 2.74302 D34 0.56620 0.00073 0.00707 0.02041 0.02748 0.59369 D35 2.65511 0.00071 0.00629 0.01940 0.02568 2.68079 D36 -1.51915 0.00068 0.00689 0.01989 0.02678 -1.49237 D37 -0.96893 -0.00002 0.00582 -0.00090 0.00493 -0.96400 D38 -3.06030 -0.00000 0.00577 -0.00067 0.00509 -3.05521 D39 1.14914 -0.00001 0.00618 -0.00066 0.00552 1.15465 D40 1.14768 -0.00007 0.00697 -0.00111 0.00586 1.15354 D41 -0.94369 -0.00005 0.00692 -0.00089 0.00603 -0.93766 D42 -3.01743 -0.00006 0.00733 -0.00088 0.00645 -3.01098 D43 -3.11280 0.00004 0.00725 0.00172 0.00896 -3.10384 D44 1.07901 0.00006 0.00719 0.00194 0.00913 1.08814 D45 -0.99473 0.00005 0.00760 0.00195 0.00955 -0.98518 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.038619 0.001800 NO RMS Displacement 0.010046 0.001200 NO Predicted change in Energy=-6.732399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041398 0.062284 -0.038311 2 6 0 0.008653 -0.068672 1.490463 3 1 0 1.054785 -0.143478 1.826580 4 6 0 -0.726048 -1.326105 2.005714 5 6 0 -2.185155 -1.468421 1.555262 6 1 0 -2.788241 -0.589178 1.812355 7 1 0 -2.650466 -2.336152 2.035768 8 1 0 -2.250465 -1.624042 0.472543 9 1 0 -0.680855 -1.305877 3.102701 10 1 0 -0.168966 -2.213734 1.688124 11 6 0 -0.592505 1.225920 2.093605 12 1 0 -0.937312 1.044445 3.117167 13 1 0 0.144291 2.033854 2.131590 14 1 0 -1.453420 1.587262 1.518340 15 6 0 0.881055 1.218328 -0.565760 16 1 0 0.458749 2.174217 -0.232645 17 1 0 0.902516 1.219302 -1.658440 18 1 0 1.911810 1.151607 -0.202097 19 35 0 0.771053 -1.626554 -0.871521 20 1 0 -0.970973 0.103170 -0.444769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534721 0.000000 3 H 2.132395 1.101346 0.000000 4 C 2.587399 1.544800 2.145242 0.000000 5 C 3.136889 2.603131 3.510883 1.533673 0.000000 6 H 3.443286 2.863068 3.868811 2.198429 1.096758 7 H 4.159378 3.536911 4.310506 2.173587 1.095608 8 H 2.890900 2.925569 3.866545 2.182482 1.095794 9 H 3.501352 2.146022 2.447877 1.098104 2.164234 10 H 2.864452 2.161460 2.408879 1.095029 2.153639 11 C 2.510168 1.549561 2.158730 2.557028 3.175818 12 H 3.446673 2.186332 2.654285 2.626685 3.211100 13 H 2.933624 2.202285 2.379665 3.473135 4.245516 14 H 2.642575 2.209198 3.062934 3.042090 3.142292 15 C 1.523045 2.577888 2.758259 3.958459 4.595541 16 H 2.161530 2.863955 3.157116 4.320446 4.843104 17 H 2.169109 3.517592 3.745093 4.749457 5.204369 18 H 2.170689 2.824153 2.554852 4.239314 5.170878 19 Br 2.019606 2.930395 3.091887 3.257309 3.827983 20 H 1.091685 2.175849 3.053451 2.847399 2.818557 6 7 8 9 10 6 H 0.000000 7 H 1.766583 0.000000 8 H 1.776300 1.763739 0.000000 9 H 2.572883 2.465600 3.079390 0.000000 10 H 3.084675 2.508722 2.481535 1.757061 0.000000 11 C 2.862681 4.114232 3.674093 2.726917 3.489272 12 H 2.792347 3.941163 3.979854 2.364317 3.639815 13 H 3.947398 5.188141 4.676270 3.574594 4.282149 14 H 2.570035 4.134468 3.470079 3.387817 4.015746 15 C 4.731410 5.645699 4.354717 4.718981 4.238111 16 H 4.728776 5.929279 4.718465 4.953209 4.830890 17 H 5.379471 6.237957 4.750472 5.617121 4.912565 18 H 5.401743 6.163348 5.048158 4.866500 4.384983 19 Br 4.576889 4.545619 3.306976 4.243267 2.789300 20 H 2.979331 3.863166 2.337054 3.828071 3.249691 11 12 13 14 15 11 C 0.000000 12 H 1.095219 0.000000 13 H 1.094106 1.766396 0.000000 14 H 1.096665 1.765578 1.768672 0.000000 15 C 3.040338 4.111040 2.912663 3.151089 0.000000 16 H 2.723204 3.800870 2.389183 2.658357 1.096828 17 H 4.038932 5.120739 3.950029 3.972123 1.092891 18 H 3.398141 4.375670 3.057545 3.804533 1.095061 19 Br 4.334497 5.095329 4.775992 4.581302 2.863379 20 H 2.801276 3.684362 3.407196 2.507804 2.165231 16 17 18 19 20 16 H 0.000000 17 H 1.772479 0.000000 18 H 1.777090 1.773186 0.000000 19 Br 3.866724 2.955575 3.076951 0.000000 20 H 2.525538 2.495739 3.077100 2.491730 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.009994 0.725495 0.379457 2 6 0 1.180574 0.380046 -0.551015 3 1 0 0.878487 0.677571 -1.567472 4 6 0 1.530451 -1.123749 -0.601940 5 6 0 1.881184 -1.765330 0.746212 6 1 0 2.697018 -1.240376 1.257794 7 1 0 2.199085 -2.804090 0.603824 8 1 0 1.012230 -1.781163 1.413621 9 1 0 2.374318 -1.240821 -1.294772 10 1 0 0.688029 -1.666005 -1.043949 11 6 0 2.409906 1.234684 -0.151669 12 1 0 3.327955 0.790903 -0.551357 13 1 0 2.337875 2.253721 -0.543389 14 1 0 2.527620 1.303859 0.936463 15 6 0 -0.438553 2.180279 0.333913 16 1 0 0.370013 2.835503 0.680229 17 1 0 -1.306133 2.342286 0.978481 18 1 0 -0.708318 2.475236 -0.685590 19 35 0 -1.601924 -0.404442 -0.071953 20 1 0 0.227810 0.420298 1.404731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2384418 1.1607717 0.8491809 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 534.6445492538 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000174 -0.000097 0.001623 Ang= -0.19 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19001905 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0065 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 0.001087319 -0.001200118 -0.001259613 2 6 0.001419761 0.000719553 0.000837419 3 1 -0.001669178 -0.000412236 0.000193115 4 6 -0.000458015 -0.000179855 -0.000350010 5 6 0.000070078 0.000014625 0.000119394 6 1 0.000129362 -0.000088818 -0.000030705 7 1 0.000026931 -0.000071475 -0.000074768 8 1 -0.000222763 0.000010930 -0.000009706 9 1 -0.000122344 0.000137076 -0.000007620 10 1 -0.000076203 0.000173917 0.000133017 11 6 0.000162116 -0.000446380 0.000205018 12 1 0.000671835 0.000204342 0.000397177 13 1 -0.000246282 0.000409252 -0.000745046 14 1 -0.000482074 -0.000386827 0.000373288 15 6 -0.000175447 0.000333362 0.000158901 16 1 0.000040141 -0.000101005 -0.000073010 17 1 0.000026802 -0.000025349 -0.000066489 18 1 -0.000019827 -0.000047270 -0.000007188 19 35 -0.000089832 0.000655376 0.000078148 20 1 -0.000072383 0.000300901 0.000128679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669178 RMS 0.000482486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498379 RMS 0.000274684 Search for a local minimum. Step number 9 out of a maximum of 110 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 7 8 9 DE= -1.22D-04 DEPred=-6.73D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 8.68D-02 DXNew= 7.3018D-01 2.6047D-01 Trust test= 1.81D+00 RLast= 8.68D-02 DXMaxT set to 4.34D-01 ITU= 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00240 0.00249 0.00453 0.00512 Eigenvalues --- 0.03211 0.04431 0.04672 0.04733 0.04916 Eigenvalues --- 0.05164 0.05268 0.05478 0.05510 0.05557 Eigenvalues --- 0.07882 0.08783 0.09286 0.09451 0.10268 Eigenvalues --- 0.12544 0.13784 0.15920 0.15992 0.16000 Eigenvalues --- 0.16002 0.16009 0.16042 0.16054 0.16370 Eigenvalues --- 0.16729 0.17359 0.18384 0.20700 0.22390 Eigenvalues --- 0.23492 0.25492 0.28001 0.28528 0.28997 Eigenvalues --- 0.32465 0.34625 0.34802 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34822 0.34842 Eigenvalues --- 0.34919 0.35005 0.36071 0.68987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-3.82144012D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.55936 -0.51812 -0.92252 Iteration 1 RMS(Cart)= 0.03043253 RMS(Int)= 0.00108270 Iteration 2 RMS(Cart)= 0.00112249 RMS(Int)= 0.00003415 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00003413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90020 0.00105 -0.00634 0.00231 -0.00403 2.89617 R2 2.87814 0.00004 -0.00208 -0.00053 -0.00261 2.87553 R3 3.81650 -0.00061 0.02942 -0.00533 0.02409 3.84059 R4 2.06299 0.00003 -0.00093 -0.00014 -0.00107 2.06192 R5 2.08124 -0.00150 0.00934 -0.01315 -0.00381 2.07743 R6 2.91925 0.00024 0.00451 -0.00257 0.00194 2.92119 R7 2.92825 -0.00014 0.00239 0.00002 0.00241 2.93066 R8 2.89822 0.00001 0.00475 -0.00156 0.00319 2.90141 R9 2.07512 -0.00001 -0.00045 -0.00015 -0.00060 2.07452 R10 2.06930 -0.00022 0.00031 -0.00041 -0.00010 2.06921 R11 2.07257 -0.00015 0.00122 -0.00110 0.00012 2.07269 R12 2.07040 0.00001 -0.00037 0.00015 -0.00022 2.07018 R13 2.07075 0.00002 -0.00106 0.00027 -0.00080 2.06996 R14 2.06966 0.00013 0.00196 -0.00023 0.00172 2.07139 R15 2.06756 0.00011 0.00079 -0.00018 0.00061 2.06817 R16 2.07240 0.00005 0.00206 -0.00104 0.00101 2.07341 R17 2.07270 -0.00013 0.00196 -0.00085 0.00111 2.07381 R18 2.06526 0.00007 -0.00099 0.00029 -0.00070 2.06456 R19 2.06937 -0.00002 -0.00013 -0.00023 -0.00037 2.06900 A1 2.00590 -0.00018 0.01039 -0.00055 0.00973 2.01563 A2 1.92550 0.00042 -0.00572 0.00117 -0.00449 1.92101 A3 1.93295 -0.00005 0.00577 -0.00106 0.00452 1.93747 A4 1.86781 -0.00022 -0.00980 0.00251 -0.00724 1.86058 A5 1.93251 -0.00002 0.00858 -0.00417 0.00423 1.93674 A6 1.78519 0.00008 -0.01249 0.00266 -0.00980 1.77538 A7 1.86454 -0.00010 0.00166 0.00078 0.00239 1.86693 A8 1.99528 0.00018 -0.00265 0.00116 -0.00150 1.99378 A9 1.90151 0.00021 -0.00456 0.00356 -0.00099 1.90051 A10 1.86991 0.00002 -0.00014 0.00111 0.00094 1.87085 A11 1.88227 0.00004 -0.00200 -0.00119 -0.00319 1.87908 A12 1.94519 -0.00034 0.00758 -0.00536 0.00224 1.94743 A13 2.01534 0.00032 -0.00208 0.00269 0.00059 2.01592 A14 1.87405 -0.00010 0.00202 -0.00207 -0.00005 1.87400 A15 1.89771 -0.00010 -0.00325 0.00030 -0.00298 1.89473 A16 1.91163 -0.00016 0.00535 -0.00234 0.00301 1.91464 A17 1.90033 -0.00004 -0.00636 0.00256 -0.00381 1.89652 A18 1.85848 0.00008 0.00506 -0.00151 0.00356 1.86203 A19 1.96049 -0.00013 0.00535 -0.00272 0.00263 1.96313 A20 1.92702 -0.00004 -0.00214 0.00109 -0.00106 1.92596 A21 1.93915 0.00033 -0.01113 0.00475 -0.00638 1.93278 A22 1.87401 0.00007 -0.00150 0.00049 -0.00100 1.87301 A23 1.88882 -0.00011 0.00474 -0.00164 0.00312 1.89194 A24 1.87083 -0.00014 0.00513 -0.00215 0.00296 1.87378 A25 1.92567 0.00003 0.00733 -0.00524 0.00208 1.92775 A26 1.94894 0.00015 0.00575 -0.00255 0.00318 1.95212 A27 1.95590 -0.00006 0.00841 -0.00458 0.00380 1.95970 A28 1.87751 -0.00005 -0.01156 0.00474 -0.00682 1.87068 A29 1.87306 0.00002 -0.00688 0.00476 -0.00214 1.87092 A30 1.87922 -0.00009 -0.00448 0.00369 -0.00082 1.87840 A31 1.92203 0.00004 -0.00247 0.00218 -0.00029 1.92175 A32 1.93665 -0.00001 0.00049 -0.00091 -0.00042 1.93623 A33 1.93657 -0.00006 0.00094 -0.00086 0.00008 1.93665 A34 1.88644 -0.00001 -0.00098 0.00015 -0.00082 1.88562 A35 1.89089 0.00003 -0.00118 0.00052 -0.00066 1.89023 A36 1.88978 0.00001 0.00320 -0.00108 0.00212 1.89190 D1 -0.97309 -0.00010 0.01974 -0.00761 0.01217 -0.96092 D2 -3.03835 -0.00016 0.02043 -0.01019 0.01027 -3.02808 D3 1.05594 -0.00001 0.01596 -0.00679 0.00920 1.06515 D4 1.14025 -0.00019 0.00993 -0.00381 0.00613 1.14638 D5 -0.92501 -0.00025 0.01062 -0.00639 0.00422 -0.92079 D6 -3.11390 -0.00010 0.00615 -0.00299 0.00316 -3.11074 D7 3.10401 0.00011 -0.00515 -0.00054 -0.00570 3.09831 D8 1.03876 0.00006 -0.00446 -0.00312 -0.00761 1.03114 D9 -1.15014 0.00021 -0.00892 0.00028 -0.00867 -1.15881 D10 -1.10634 0.00015 -0.00005 -0.01051 -0.01060 -1.11694 D11 3.08887 0.00013 0.00246 -0.01154 -0.00911 3.07976 D12 0.98713 0.00017 -0.00253 -0.00899 -0.01156 0.97557 D13 3.03228 -0.00011 0.00773 -0.01353 -0.00580 3.02648 D14 0.94430 -0.00012 0.01024 -0.01456 -0.00432 0.93999 D15 -1.15744 -0.00008 0.00524 -0.01201 -0.00676 -1.16420 D16 1.09997 -0.00008 0.02337 -0.01598 0.00742 1.10738 D17 -0.98801 -0.00009 0.02588 -0.01701 0.00890 -0.97911 D18 -3.08975 -0.00005 0.02088 -0.01446 0.00646 -3.08329 D19 -1.00438 -0.00009 0.01235 0.00192 0.01427 -0.99010 D20 3.14112 -0.00002 0.00527 0.00472 0.01000 -3.13206 D21 1.13685 -0.00000 -0.00006 0.00742 0.00737 1.14422 D22 -3.06658 -0.00007 0.01203 -0.00048 0.01154 -3.05504 D23 1.07892 -0.00000 0.00495 0.00232 0.00727 1.08619 D24 -0.92535 0.00001 -0.00038 0.00502 0.00463 -0.92071 D25 1.16135 0.00006 0.01033 0.00326 0.01358 1.17493 D26 -0.97634 0.00013 0.00324 0.00607 0.00931 -0.96703 D27 -2.98061 0.00015 -0.00209 0.00876 0.00667 -2.97393 D28 2.81143 0.00054 0.07197 0.01352 0.08549 2.89692 D29 -1.38465 0.00059 0.06606 0.01432 0.08037 -1.30428 D30 0.72537 0.00053 0.07025 0.01404 0.08429 0.80966 D31 -1.45411 0.00055 0.07043 0.01565 0.08609 -1.36801 D32 0.63300 0.00060 0.06451 0.01645 0.08097 0.71397 D33 2.74302 0.00054 0.06870 0.01617 0.08489 2.82791 D34 0.59369 0.00040 0.07332 0.01324 0.08656 0.68024 D35 2.68079 0.00045 0.06740 0.01404 0.08143 2.76222 D36 -1.49237 0.00039 0.07159 0.01376 0.08535 -1.40702 D37 -0.96400 -0.00000 0.02729 -0.01491 0.01239 -0.95161 D38 -3.05521 0.00002 0.02711 -0.01448 0.01264 -3.04257 D39 1.15465 0.00000 0.02921 -0.01552 0.01368 1.16833 D40 1.15354 -0.00004 0.03261 -0.01754 0.01508 1.16862 D41 -0.93766 -0.00002 0.03243 -0.01711 0.01533 -0.92233 D42 -3.01098 -0.00003 0.03453 -0.01816 0.01637 -2.99461 D43 -3.10384 -0.00006 0.03808 -0.01921 0.01886 -3.08498 D44 1.08814 -0.00004 0.03789 -0.01878 0.01911 1.10725 D45 -0.98518 -0.00005 0.03999 -0.01983 0.02015 -0.96504 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.153785 0.001800 NO RMS Displacement 0.030419 0.001200 NO Predicted change in Energy=-1.991433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037639 0.072079 -0.029465 2 6 0 0.006502 -0.065630 1.496607 3 1 0 1.050233 -0.142268 1.833169 4 6 0 -0.731211 -1.325301 2.005128 5 6 0 -2.186490 -1.472683 1.538470 6 1 0 -2.794301 -0.591045 1.775745 7 1 0 -2.657257 -2.333855 2.025162 8 1 0 -2.231808 -1.643124 0.457388 9 1 0 -0.694475 -1.306203 3.102135 10 1 0 -0.169961 -2.210081 1.687104 11 6 0 -0.590384 1.229735 2.105586 12 1 0 -0.855932 1.071527 3.157230 13 1 0 0.121360 2.060492 2.073301 14 1 0 -1.501323 1.552338 1.586005 15 6 0 0.886101 1.215366 -0.566561 16 1 0 0.471303 2.178000 -0.241607 17 1 0 0.906062 1.207031 -1.658865 18 1 0 1.915867 1.143928 -0.201577 19 35 0 0.760773 -1.631780 -0.868746 20 1 0 -0.972793 0.109648 -0.439538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532590 0.000000 3 H 2.130891 1.099328 0.000000 4 C 2.585222 1.545828 2.145386 0.000000 5 C 3.129131 2.605910 3.511870 1.535360 0.000000 6 H 3.423215 2.863298 3.871064 2.201838 1.096823 7 H 4.156016 3.538336 4.311078 2.174221 1.095494 8 H 2.886058 2.928907 3.862271 2.179060 1.095373 9 H 3.498939 2.146651 2.451332 1.097788 2.167689 10 H 2.863208 2.160116 2.405423 1.094978 2.152263 11 C 2.508590 1.550838 2.155974 2.560885 3.189395 12 H 3.457223 2.189654 2.619141 2.662269 3.296024 13 H 2.895241 2.205937 2.402627 3.492150 4.253885 14 H 2.677558 2.213447 3.072982 3.008246 3.102010 15 C 1.521665 2.582888 2.762030 3.960337 4.593210 16 H 2.160549 2.875987 3.165990 4.332087 4.853867 17 H 2.167307 3.519358 3.746424 4.745336 5.193043 18 H 2.169383 2.827107 2.558088 4.239536 5.167567 19 Br 2.032351 2.935413 3.098836 3.252553 3.808721 20 H 1.091120 2.176786 3.053079 2.844966 2.808798 6 7 8 9 10 6 H 0.000000 7 H 1.765893 0.000000 8 H 1.778014 1.765228 0.000000 9 H 2.584576 2.463423 3.077596 0.000000 10 H 3.084850 2.513214 2.466750 1.759097 0.000000 11 C 2.877722 4.120389 3.696505 2.726707 3.490590 12 H 2.903432 4.015342 4.068355 2.383842 3.660707 13 H 3.952248 5.199356 4.676039 3.613685 4.297884 14 H 2.510355 4.078178 3.466751 3.334803 3.992311 15 C 4.721745 5.645297 4.352102 4.723967 4.234142 16 H 4.733021 5.939946 4.732482 4.967828 4.835949 17 H 5.359320 6.229540 4.737946 5.616510 4.902039 18 H 5.394962 6.161720 5.040347 4.871503 4.378033 19 Br 4.551375 4.533270 3.273270 4.241656 2.780840 20 H 2.952344 3.857832 2.337050 3.824336 3.247813 11 12 13 14 15 11 C 0.000000 12 H 1.096130 0.000000 13 H 1.094430 1.762967 0.000000 14 H 1.097200 1.765349 1.768835 0.000000 15 C 3.052963 4.113634 2.875403 3.232164 0.000000 16 H 2.745122 3.812863 2.344156 2.760955 1.097414 17 H 4.051044 5.130083 3.908097 4.055111 1.092518 18 H 3.407588 4.355422 3.038983 3.878072 1.094867 19 Br 4.342873 5.111760 4.764175 4.613187 2.865879 20 H 2.806864 3.724997 3.364122 2.542346 2.166618 16 17 18 19 20 16 H 0.000000 17 H 1.772123 0.000000 18 H 1.776984 1.774084 0.000000 19 Br 3.871889 2.950296 3.079596 0.000000 20 H 2.530350 2.494215 3.077453 2.494403 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.024522 0.733102 0.380679 2 6 0 1.188793 0.377097 -0.550217 3 1 0 0.892248 0.679139 -1.564787 4 6 0 1.521671 -1.131591 -0.601583 5 6 0 1.847777 -1.783015 0.749946 6 1 0 2.654620 -1.264161 1.281750 7 1 0 2.167230 -2.820879 0.605395 8 1 0 0.963188 -1.800255 1.395737 9 1 0 2.369910 -1.256946 -1.287087 10 1 0 0.674199 -1.660421 -1.050032 11 6 0 2.427055 1.221148 -0.150990 12 1 0 3.331882 0.820428 -0.622385 13 1 0 2.330081 2.263196 -0.471161 14 1 0 2.598695 1.221180 0.932701 15 6 0 -0.428309 2.185169 0.337005 16 1 0 0.377116 2.842290 0.688857 17 1 0 -1.298057 2.342378 0.979205 18 1 0 -0.693597 2.482222 -0.682856 19 35 0 -1.602549 -0.396551 -0.074264 20 1 0 0.232656 0.419664 1.404877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2306150 1.1623332 0.8492271 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 534.2690343328 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001245 0.000719 0.003566 Ang= -0.44 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19024788 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0065 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 0.001967093 -0.004217709 -0.003249225 2 6 -0.000369864 0.002055590 0.001200317 3 1 -0.000442696 -0.000443735 0.000495617 4 6 -0.001017853 0.000553904 -0.000612019 5 6 0.001069891 0.000225695 0.000686652 6 1 0.000285500 -0.000120366 -0.000119385 7 1 0.000029741 -0.000227903 -0.000259797 8 1 -0.000736962 -0.000008998 -0.000170800 9 1 -0.000210153 0.000013711 0.000114812 10 1 0.000002349 0.000182580 0.000571305 11 6 0.000009431 -0.000424155 0.000930065 12 1 0.000655873 -0.000537649 -0.000196738 13 1 -0.000074315 -0.000053801 -0.000982891 14 1 0.000102233 -0.000783675 0.000037835 15 6 -0.000558138 0.001158971 0.000833518 16 1 0.000126658 -0.000307212 -0.000162115 17 1 0.000136485 -0.000058855 -0.000187659 18 1 0.000095084 -0.000043254 -0.000106916 19 35 -0.000734544 0.002274609 0.000900728 20 1 -0.000335812 0.000762251 0.000276695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217709 RMS 0.000970623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002540208 RMS 0.000497326 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.29D-04 DEPred=-1.99D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 7.3018D-01 7.8826D-01 Trust test= 1.15D+00 RLast= 2.63D-01 DXMaxT set to 7.30D-01 ITU= 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00219 0.00237 0.00250 0.00340 0.00491 Eigenvalues --- 0.03221 0.04377 0.04679 0.04771 0.04924 Eigenvalues --- 0.05187 0.05271 0.05491 0.05538 0.05563 Eigenvalues --- 0.07900 0.08782 0.09257 0.09457 0.10423 Eigenvalues --- 0.12542 0.13711 0.15989 0.16000 0.16001 Eigenvalues --- 0.16005 0.16010 0.16043 0.16079 0.16389 Eigenvalues --- 0.17340 0.17645 0.19133 0.21820 0.22829 Eigenvalues --- 0.24485 0.25604 0.27979 0.28587 0.29356 Eigenvalues --- 0.32993 0.34626 0.34803 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34826 0.34843 Eigenvalues --- 0.34941 0.35066 0.37710 0.71899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.96051693D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.12329 -2.00000 0.21709 0.30295 0.35667 Iteration 1 RMS(Cart)= 0.02999772 RMS(Int)= 0.00107210 Iteration 2 RMS(Cart)= 0.00111431 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89617 0.00167 -0.00202 0.00350 0.00147 2.89765 R2 2.87553 0.00032 -0.00222 0.00213 -0.00009 2.87544 R3 3.84059 -0.00254 0.01501 -0.00979 0.00522 3.84581 R4 2.06192 0.00023 -0.00081 0.00077 -0.00004 2.06188 R5 2.07743 -0.00024 -0.00856 0.01747 0.00892 2.08635 R6 2.92119 -0.00016 0.00011 0.00206 0.00217 2.92336 R7 2.93066 -0.00185 0.00180 -0.00449 -0.00269 2.92797 R8 2.90141 -0.00064 0.00142 -0.00096 0.00046 2.90187 R9 2.07452 0.00011 -0.00044 0.00040 -0.00004 2.07448 R10 2.06921 -0.00031 -0.00025 -0.00028 -0.00053 2.06868 R11 2.07269 -0.00028 -0.00038 0.00006 -0.00033 2.07237 R12 2.07018 0.00005 -0.00009 -0.00005 -0.00014 2.07004 R13 2.06996 0.00020 -0.00043 0.00029 -0.00013 2.06982 R14 2.07139 -0.00027 0.00099 -0.00080 0.00019 2.07157 R15 2.06817 -0.00006 0.00026 -0.00035 -0.00009 2.06808 R16 2.07341 -0.00033 0.00012 -0.00042 -0.00030 2.07311 R17 2.07381 -0.00037 0.00044 -0.00073 -0.00029 2.07353 R18 2.06456 0.00019 -0.00037 0.00029 -0.00008 2.06448 R19 2.06900 0.00006 -0.00035 0.00050 0.00015 2.06915 A1 2.01563 -0.00097 0.00624 -0.00177 0.00449 2.02012 A2 1.92101 0.00068 -0.00194 0.00140 -0.00054 1.92047 A3 1.93747 0.00013 0.00272 -0.00154 0.00121 1.93868 A4 1.86058 0.00014 -0.00406 -0.00016 -0.00423 1.85634 A5 1.93674 0.00007 0.00090 -0.00032 0.00060 1.93734 A6 1.77538 0.00011 -0.00588 0.00313 -0.00276 1.77263 A7 1.86693 -0.00023 0.00226 -0.00069 0.00159 1.86852 A8 1.99378 0.00066 0.00012 0.00134 0.00147 1.99525 A9 1.90051 0.00033 0.00025 0.00224 0.00249 1.90300 A10 1.87085 0.00004 0.00146 -0.00186 -0.00040 1.87046 A11 1.87908 0.00017 -0.00314 0.00052 -0.00262 1.87646 A12 1.94743 -0.00096 -0.00105 -0.00164 -0.00270 1.94473 A13 2.01592 0.00035 0.00151 0.00095 0.00247 2.01839 A14 1.87400 -0.00000 -0.00085 0.00091 0.00006 1.87406 A15 1.89473 -0.00011 -0.00175 0.00169 -0.00004 1.89469 A16 1.91464 -0.00032 0.00116 -0.00261 -0.00146 1.91319 A17 1.89652 0.00011 -0.00159 0.00083 -0.00076 1.89576 A18 1.86203 -0.00005 0.00154 -0.00200 -0.00046 1.86157 A19 1.96313 -0.00037 0.00070 -0.00002 0.00068 1.96381 A20 1.92596 -0.00003 -0.00014 -0.00165 -0.00179 1.92418 A21 1.93278 0.00105 -0.00249 0.00340 0.00092 1.93369 A22 1.87301 0.00019 -0.00052 0.00047 -0.00004 1.87296 A23 1.89194 -0.00038 0.00148 -0.00095 0.00052 1.89246 A24 1.87378 -0.00049 0.00107 -0.00141 -0.00033 1.87345 A25 1.92775 -0.00076 -0.00120 -0.00197 -0.00315 1.92460 A26 1.95212 -0.00026 0.00077 0.00082 0.00160 1.95372 A27 1.95970 -0.00066 0.00036 -0.00098 -0.00061 1.95910 A28 1.87068 0.00072 -0.00237 0.00140 -0.00097 1.86971 A29 1.87092 0.00069 0.00088 0.00104 0.00193 1.87285 A30 1.87840 0.00039 0.00141 -0.00014 0.00129 1.87969 A31 1.92175 0.00006 0.00062 -0.00060 0.00003 1.92178 A32 1.93623 0.00000 -0.00059 -0.00007 -0.00066 1.93556 A33 1.93665 0.00003 -0.00027 0.00165 0.00138 1.93803 A34 1.88562 -0.00000 -0.00050 -0.00037 -0.00087 1.88475 A35 1.89023 0.00002 -0.00028 0.00031 0.00004 1.89026 A36 1.89190 -0.00011 0.00102 -0.00098 0.00005 1.89195 D1 -0.96092 -0.00029 0.00106 -0.00124 -0.00018 -0.96110 D2 -3.02808 -0.00056 -0.00240 0.00076 -0.00164 -3.02972 D3 1.06515 -0.00004 -0.00129 0.00015 -0.00114 1.06400 D4 1.14638 -0.00026 -0.00137 -0.00162 -0.00299 1.14338 D5 -0.92079 -0.00054 -0.00484 0.00038 -0.00445 -0.92524 D6 -3.11074 -0.00002 -0.00373 -0.00023 -0.00396 -3.11470 D7 3.09831 0.00032 -0.00803 0.00209 -0.00595 3.09236 D8 1.03114 0.00004 -0.01150 0.00409 -0.00741 1.02373 D9 -1.15881 0.00056 -0.01039 0.00348 -0.00691 -1.16572 D10 -1.11694 0.00028 -0.01125 -0.00163 -0.01287 -1.12981 D11 3.07976 0.00024 -0.01065 -0.00074 -0.01138 3.06837 D12 0.97557 0.00036 -0.01136 -0.00057 -0.01192 0.96365 D13 3.02648 -0.00007 -0.00977 -0.00215 -0.01191 3.01457 D14 0.93999 -0.00010 -0.00916 -0.00126 -0.01042 0.92956 D15 -1.16420 0.00002 -0.00988 -0.00109 -0.01096 -1.17516 D16 1.10738 -0.00030 -0.00122 -0.00557 -0.00680 1.10059 D17 -0.97911 -0.00033 -0.00061 -0.00468 -0.00531 -0.98442 D18 -3.08329 -0.00022 -0.00133 -0.00451 -0.00585 -3.08914 D19 -0.99010 -0.00014 0.01408 0.00472 0.01879 -0.97131 D20 -3.13206 0.00004 0.01220 0.00677 0.01896 -3.11310 D21 1.14422 0.00016 0.01172 0.00778 0.01949 1.16371 D22 -3.05504 -0.00027 0.01014 0.00605 0.01619 -3.03884 D23 1.08619 -0.00009 0.00827 0.00810 0.01637 1.10256 D24 -0.92071 0.00003 0.00779 0.00911 0.01690 -0.90382 D25 1.17493 0.00004 0.01364 0.00746 0.02110 1.19603 D26 -0.96703 0.00022 0.01176 0.00951 0.02127 -0.94576 D27 -2.97393 0.00034 0.01128 0.01052 0.02180 -2.95213 D28 2.89692 0.00040 0.06512 0.01987 0.08499 2.98191 D29 -1.30428 0.00062 0.06185 0.02085 0.08270 -1.22158 D30 0.80966 0.00048 0.06454 0.02056 0.08510 0.89476 D31 -1.36801 0.00039 0.06626 0.02050 0.08675 -1.28126 D32 0.71397 0.00061 0.06299 0.02147 0.08446 0.79843 D33 2.82791 0.00046 0.06568 0.02118 0.08686 2.91477 D34 0.68024 -0.00001 0.06553 0.01763 0.08317 0.76341 D35 2.76222 0.00022 0.06227 0.01861 0.08088 2.84311 D36 -1.40702 0.00007 0.06495 0.01832 0.08328 -1.32374 D37 -0.95161 -0.00001 0.00278 -0.00355 -0.00077 -0.95238 D38 -3.04257 0.00003 0.00307 -0.00300 0.00007 -3.04250 D39 1.16833 -0.00001 0.00338 -0.00235 0.00103 1.16937 D40 1.16862 -0.00001 0.00364 -0.00371 -0.00007 1.16855 D41 -0.92233 0.00002 0.00392 -0.00316 0.00076 -0.92156 D42 -2.99461 -0.00001 0.00423 -0.00251 0.00173 -2.99288 D43 -3.08498 -0.00019 0.00522 -0.00707 -0.00186 -3.08684 D44 1.10725 -0.00016 0.00550 -0.00652 -0.00102 1.10623 D45 -0.96504 -0.00019 0.00581 -0.00587 -0.00005 -0.96509 Item Value Threshold Converged? Maximum Force 0.002540 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.167655 0.001800 NO RMS Displacement 0.029983 0.001200 NO Predicted change in Energy=-8.717505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036757 0.076847 -0.026762 2 6 0 0.004992 -0.064921 1.499710 3 1 0 1.052289 -0.147848 1.839137 4 6 0 -0.740480 -1.321751 2.007430 5 6 0 -2.189443 -1.476082 1.522909 6 1 0 -2.802760 -0.594563 1.745188 7 1 0 -2.663173 -2.334433 2.011538 8 1 0 -2.221180 -1.656657 0.443061 9 1 0 -0.719699 -1.294351 3.104658 10 1 0 -0.174440 -2.208551 1.704856 11 6 0 -0.583538 1.229457 2.115263 12 1 0 -0.767213 1.090877 3.187073 13 1 0 0.099445 2.078360 2.012442 14 1 0 -1.538209 1.511760 1.654381 15 6 0 0.888660 1.215956 -0.567149 16 1 0 0.471522 2.180950 -0.252878 17 1 0 0.914512 1.199153 -1.659191 18 1 0 1.916572 1.148408 -0.196009 19 35 0 0.758280 -1.628782 -0.870518 20 1 0 -0.972990 0.114347 -0.438470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533370 0.000000 3 H 2.136205 1.104047 0.000000 4 C 2.588070 1.546974 2.149509 0.000000 5 C 3.125545 2.609110 3.517532 1.535602 0.000000 6 H 3.413716 2.867796 3.881982 2.202402 1.096650 7 H 4.154342 3.540022 4.314572 2.173083 1.095420 8 H 2.885143 2.933594 3.865377 2.179883 1.095302 9 H 3.501171 2.147681 2.460885 1.097767 2.166820 10 H 2.875091 2.160887 2.401957 1.094700 2.151709 11 C 2.510288 1.549415 2.156187 2.558304 3.201524 12 H 3.464586 2.186175 2.581077 2.685711 3.373641 13 H 2.858030 2.205780 2.427745 3.502320 4.255902 14 H 2.713988 2.211632 3.082063 2.964759 3.060815 15 C 1.521620 2.587165 2.770730 3.965162 4.592399 16 H 2.160416 2.886720 3.183884 4.341296 4.858810 17 H 2.166760 3.521898 3.751225 4.747427 5.188177 18 H 2.170390 2.828740 2.563022 4.244614 5.167396 19 Br 2.035114 2.937871 3.101909 3.259315 3.800116 20 H 1.091100 2.178332 3.059084 2.845851 2.802896 6 7 8 9 10 6 H 0.000000 7 H 1.765666 0.000000 8 H 1.778149 1.764896 0.000000 9 H 2.583991 2.460442 3.077307 0.000000 10 H 3.084583 2.510715 2.466954 1.758555 0.000000 11 C 2.896369 4.127584 3.715883 2.714231 3.486502 12 H 3.010514 4.087700 4.146392 2.387124 3.665320 13 H 3.954584 5.206227 4.668898 3.638558 4.306649 14 H 2.458441 4.023221 3.460146 3.263054 3.962717 15 C 4.717146 5.645388 4.352417 4.729759 4.244931 16 H 4.734624 5.944962 4.739431 4.976924 4.849506 17 H 5.350264 6.225778 4.733675 5.619828 4.910710 18 H 5.392429 6.162589 5.039622 4.879692 4.388028 19 Br 4.537900 4.528855 3.256294 4.254209 2.799759 20 H 2.935809 3.854320 2.339131 3.821302 3.259967 11 12 13 14 15 11 C 0.000000 12 H 1.096229 0.000000 13 H 1.094383 1.762377 0.000000 14 H 1.097043 1.766556 1.769506 0.000000 15 C 3.059883 4.105087 2.832118 3.303391 0.000000 16 H 2.761627 3.815231 2.297965 2.850346 1.097262 17 H 4.060982 5.130905 3.862412 4.134407 1.092477 18 H 3.405744 4.318709 3.007327 3.935921 1.094947 19 Br 4.345675 5.117393 4.742196 4.638101 2.863837 20 H 2.813662 3.760387 3.318800 2.579197 2.166989 16 17 18 19 20 16 H 0.000000 17 H 1.771406 0.000000 18 H 1.776948 1.774147 0.000000 19 Br 3.870112 2.940005 3.083730 0.000000 20 H 2.528222 2.495922 3.078577 2.494486 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.027204 0.733875 0.382686 2 6 0 1.192566 0.378457 -0.548353 3 1 0 0.896232 0.680689 -1.568040 4 6 0 1.530019 -1.130406 -0.599205 5 6 0 1.833816 -1.789465 0.754095 6 1 0 2.630535 -1.273323 1.303165 7 1 0 2.157681 -2.825523 0.606991 8 1 0 0.938435 -1.813693 1.384487 9 1 0 2.390852 -1.251406 -1.269592 10 1 0 0.692477 -1.659213 -1.065310 11 6 0 2.430506 1.222274 -0.153178 12 1 0 3.317307 0.872002 -0.694112 13 1 0 2.299694 2.280468 -0.399730 14 1 0 2.654237 1.154752 0.918684 15 6 0 -0.431491 2.184179 0.343403 16 1 0 0.366798 2.842365 0.708794 17 1 0 -1.308299 2.332938 0.977899 18 1 0 -0.687635 2.487981 -0.676893 19 35 0 -1.602163 -0.395358 -0.077408 20 1 0 0.231675 0.416004 1.406233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2263370 1.1620524 0.8489740 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 534.0188024189 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001456 0.000765 0.000257 Ang= -0.19 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19043902 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0065 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 0.002162205 -0.005074300 -0.003319993 2 6 0.002011887 0.001922897 0.001919857 3 1 -0.003020302 -0.000163138 -0.000637088 4 6 -0.000802535 0.000792793 -0.000838568 5 6 0.001183000 0.000220206 0.000697031 6 1 0.000220427 -0.000084274 -0.000108634 7 1 -0.000051809 -0.000239663 -0.000223233 8 1 -0.000633796 0.000033688 -0.000207125 9 1 -0.000085630 0.000023162 0.000109825 10 1 0.000124943 0.000044309 0.000339272 11 6 0.000208508 -0.000365385 0.001000069 12 1 0.000372014 -0.000580698 -0.000313964 13 1 -0.000095858 -0.000139210 -0.000785662 14 1 0.000195140 -0.000642316 -0.000118824 15 6 -0.000699698 0.001411044 0.001036045 16 1 0.000152061 -0.000186542 -0.000148984 17 1 0.000112807 -0.000090451 -0.000159635 18 1 0.000017107 -0.000128189 -0.000098913 19 35 -0.001017168 0.002323698 0.001463303 20 1 -0.000353301 0.000922369 0.000395220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074300 RMS 0.001178936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003048504 RMS 0.000562647 Search for a local minimum. Step number 11 out of a maximum of 110 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 8 9 10 11 DE= -1.91D-04 DEPred=-8.72D-05 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.2280D+00 7.8533D-01 Trust test= 2.19D+00 RLast= 2.62D-01 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00239 0.00250 0.00268 0.00491 Eigenvalues --- 0.03205 0.04321 0.04654 0.04757 0.04911 Eigenvalues --- 0.05122 0.05268 0.05478 0.05543 0.05566 Eigenvalues --- 0.07898 0.08801 0.09248 0.09467 0.10504 Eigenvalues --- 0.12554 0.13630 0.15991 0.15999 0.16001 Eigenvalues --- 0.16004 0.16010 0.16050 0.16081 0.16396 Eigenvalues --- 0.17349 0.18028 0.19408 0.21813 0.22593 Eigenvalues --- 0.25401 0.27175 0.28014 0.28561 0.30114 Eigenvalues --- 0.33056 0.34675 0.34805 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34823 0.34827 0.34843 Eigenvalues --- 0.34955 0.35130 0.36922 0.72457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.34249931D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75970 -0.09988 -0.88263 -0.95332 0.43817 RFO-DIIS coefs: 0.73796 Iteration 1 RMS(Cart)= 0.03387013 RMS(Int)= 0.00148484 Iteration 2 RMS(Cart)= 0.00154075 RMS(Int)= 0.00001921 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00001911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89765 0.00076 0.00062 0.00144 0.00206 2.89971 R2 2.87544 0.00030 -0.00083 0.00146 0.00063 2.87607 R3 3.84581 -0.00292 0.00908 -0.01200 -0.00291 3.84290 R4 2.06188 0.00021 -0.00063 0.00084 0.00020 2.06208 R5 2.08635 -0.00305 0.00724 -0.01468 -0.00744 2.07891 R6 2.92336 -0.00070 0.00091 0.00084 0.00174 2.92510 R7 2.92797 -0.00179 -0.00252 -0.00003 -0.00255 2.92542 R8 2.90187 -0.00072 0.00104 -0.00136 -0.00032 2.90155 R9 2.07448 0.00011 -0.00051 0.00065 0.00014 2.07462 R10 2.06868 -0.00006 -0.00060 0.00036 -0.00024 2.06844 R11 2.07237 -0.00021 -0.00082 0.00037 -0.00045 2.07192 R12 2.07004 0.00011 -0.00012 0.00023 0.00011 2.07016 R13 2.06982 0.00022 -0.00030 0.00037 0.00007 2.06989 R14 2.07157 -0.00030 0.00102 -0.00091 0.00011 2.07169 R15 2.06808 -0.00009 0.00046 -0.00043 0.00003 2.06811 R16 2.07311 -0.00029 0.00002 -0.00022 -0.00020 2.07292 R17 2.07353 -0.00026 -0.00009 -0.00028 -0.00036 2.07316 R18 2.06448 0.00016 -0.00021 0.00025 0.00004 2.06453 R19 2.06915 -0.00001 -0.00031 0.00039 0.00008 2.06923 A1 2.02012 -0.00102 0.00584 -0.00469 0.00121 2.02133 A2 1.92047 0.00002 -0.00242 0.00083 -0.00161 1.91886 A3 1.93868 0.00021 0.00016 -0.00142 -0.00117 1.93751 A4 1.85634 0.00081 -0.00211 0.00273 0.00060 1.85694 A5 1.93734 0.00001 -0.00064 -0.00114 -0.00168 1.93565 A6 1.77263 0.00017 -0.00230 0.00526 0.00293 1.77556 A7 1.86852 -0.00016 0.00134 -0.00058 0.00080 1.86933 A8 1.99525 0.00001 -0.00131 -0.00059 -0.00188 1.99337 A9 1.90300 0.00061 0.00470 0.00128 0.00599 1.90898 A10 1.87046 0.00010 -0.00036 -0.00154 -0.00189 1.86857 A11 1.87646 0.00006 -0.00211 0.00086 -0.00127 1.87518 A12 1.94473 -0.00062 -0.00238 0.00054 -0.00185 1.94288 A13 2.01839 0.00020 0.00291 0.00057 0.00349 2.02188 A14 1.87406 0.00001 -0.00148 0.00123 -0.00024 1.87382 A15 1.89469 -0.00013 -0.00170 0.00083 -0.00086 1.89383 A16 1.91319 -0.00019 -0.00103 -0.00077 -0.00180 1.91139 A17 1.89576 0.00015 -0.00020 -0.00055 -0.00075 1.89501 A18 1.86157 -0.00005 0.00140 -0.00145 -0.00006 1.86151 A19 1.96381 -0.00032 -0.00012 0.00028 0.00015 1.96396 A20 1.92418 0.00007 -0.00160 0.00027 -0.00132 1.92285 A21 1.93369 0.00087 0.00084 0.00149 0.00233 1.93602 A22 1.87296 0.00012 0.00002 0.00008 0.00010 1.87306 A23 1.89246 -0.00035 0.00077 -0.00132 -0.00056 1.89190 A24 1.87345 -0.00044 0.00011 -0.00093 -0.00081 1.87265 A25 1.92460 -0.00071 -0.00303 -0.00004 -0.00306 1.92154 A26 1.95372 -0.00022 0.00197 0.00104 0.00302 1.95674 A27 1.95910 -0.00068 -0.00087 -0.00060 -0.00145 1.95765 A28 1.86971 0.00071 -0.00169 0.00103 -0.00065 1.86906 A29 1.87285 0.00065 0.00228 -0.00039 0.00190 1.87475 A30 1.87969 0.00037 0.00133 -0.00104 0.00031 1.88000 A31 1.92178 0.00020 0.00169 -0.00020 0.00150 1.92327 A32 1.93556 -0.00005 -0.00139 0.00006 -0.00133 1.93424 A33 1.93803 -0.00012 -0.00018 0.00053 0.00036 1.93838 A34 1.88475 -0.00002 -0.00068 0.00001 -0.00067 1.88408 A35 1.89026 0.00003 0.00016 0.00039 0.00055 1.89081 A36 1.89195 -0.00004 0.00039 -0.00082 -0.00042 1.89152 D1 -0.96110 -0.00047 -0.00035 -0.00208 -0.00246 -0.96355 D2 -3.02972 -0.00049 -0.00011 0.00059 0.00047 -3.02925 D3 1.06400 -0.00017 0.00028 -0.00073 -0.00045 1.06355 D4 1.14338 -0.00011 -0.00088 -0.00116 -0.00206 1.14133 D5 -0.92524 -0.00013 -0.00065 0.00151 0.00087 -0.92437 D6 -3.11470 0.00019 -0.00025 0.00020 -0.00006 -3.11476 D7 3.09236 0.00021 -0.00493 0.00485 -0.00007 3.09229 D8 1.02373 0.00019 -0.00469 0.00752 0.00286 1.02659 D9 -1.16572 0.00051 -0.00430 0.00621 0.00193 -1.16380 D10 -1.12981 0.00017 -0.01360 0.00660 -0.00697 -1.13678 D11 3.06837 0.00010 -0.01296 0.00668 -0.00626 3.06211 D12 0.96365 0.00026 -0.01241 0.00731 -0.00508 0.95857 D13 3.01457 0.00021 -0.01267 0.00653 -0.00614 3.00842 D14 0.92956 0.00013 -0.01204 0.00660 -0.00543 0.92413 D15 -1.17516 0.00030 -0.01148 0.00724 -0.00425 -1.17941 D16 1.10059 -0.00041 -0.00862 -0.00046 -0.00910 1.09149 D17 -0.98442 -0.00048 -0.00798 -0.00039 -0.00839 -0.99281 D18 -3.08914 -0.00032 -0.00743 0.00024 -0.00720 -3.09634 D19 -0.97131 -0.00026 0.00845 0.00265 0.01110 -0.96021 D20 -3.11310 -0.00015 0.00894 0.00232 0.01126 -3.10184 D21 1.16371 -0.00004 0.00892 0.00297 0.01189 1.17560 D22 -3.03884 -0.00014 0.00772 0.00477 0.01250 -3.02634 D23 1.10256 -0.00003 0.00822 0.00444 0.01266 1.11521 D24 -0.90382 0.00009 0.00820 0.00509 0.01329 -0.89053 D25 1.19603 0.00007 0.01182 0.00436 0.01618 1.21221 D26 -0.94576 0.00018 0.01231 0.00403 0.01634 -0.92942 D27 -2.95213 0.00030 0.01229 0.00468 0.01697 -2.93516 D28 2.98191 0.00003 0.09948 -0.00060 0.09889 3.08080 D29 -1.22158 0.00031 0.09662 0.00134 0.09797 -1.12361 D30 0.89476 0.00014 0.09919 0.00031 0.09951 0.99426 D31 -1.28126 0.00019 0.10243 -0.00016 0.10225 -1.17901 D32 0.79843 0.00047 0.09957 0.00178 0.10133 0.89976 D33 2.91477 0.00030 0.10214 0.00075 0.10287 3.01764 D34 0.76341 0.00001 0.09937 -0.00120 0.09818 0.86159 D35 2.84311 0.00028 0.09651 0.00074 0.09726 2.94037 D36 -1.32374 0.00012 0.09908 -0.00029 0.09880 -1.22494 D37 -0.95238 -0.00002 -0.00747 -0.00387 -0.01134 -0.96372 D38 -3.04250 -0.00001 -0.00631 -0.00434 -0.01065 -3.05315 D39 1.16937 -0.00007 -0.00598 -0.00429 -0.01027 1.15909 D40 1.16855 -0.00002 -0.00814 -0.00244 -0.01059 1.15797 D41 -0.92156 -0.00001 -0.00698 -0.00291 -0.00990 -0.93147 D42 -2.99288 -0.00007 -0.00666 -0.00287 -0.00952 -3.00240 D43 -3.08684 -0.00010 -0.00716 -0.00491 -0.01207 -3.09891 D44 1.10623 -0.00009 -0.00600 -0.00539 -0.01138 1.09485 D45 -0.96509 -0.00014 -0.00567 -0.00534 -0.01100 -0.97609 Item Value Threshold Converged? Maximum Force 0.003049 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.187581 0.001800 NO RMS Displacement 0.033854 0.001200 NO Predicted change in Energy=-1.248870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038093 0.079013 -0.025290 2 6 0 0.002904 -0.061945 1.502278 3 1 0 1.045091 -0.151056 1.843085 4 6 0 -0.748803 -1.317493 2.006774 5 6 0 -2.192172 -1.478741 1.508539 6 1 0 -2.813257 -0.602715 1.729798 7 1 0 -2.663597 -2.342642 1.989693 8 1 0 -2.215564 -1.655020 0.427732 9 1 0 -0.741093 -1.285070 3.104110 10 1 0 -0.178061 -2.204770 1.715092 11 6 0 -0.579666 1.230538 2.124054 12 1 0 -0.667949 1.118980 3.211073 13 1 0 0.059150 2.100049 1.940830 14 1 0 -1.578915 1.462688 1.735615 15 6 0 0.895127 1.214321 -0.566499 16 1 0 0.478593 2.182146 -0.260919 17 1 0 0.926434 1.190862 -1.658299 18 1 0 1.921198 1.146647 -0.190198 19 35 0 0.753695 -1.630127 -0.863249 20 1 0 -0.971304 0.122510 -0.437550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534461 0.000000 3 H 2.134901 1.100111 0.000000 4 C 2.588188 1.547896 2.146025 0.000000 5 C 3.123029 2.612606 3.514903 1.535433 0.000000 6 H 3.416911 2.876623 3.886346 2.202180 1.096414 7 H 4.150144 3.542510 4.310326 2.172017 1.095479 8 H 2.879422 2.934985 3.859663 2.181441 1.095338 9 H 3.501571 2.148356 2.463052 1.097842 2.165406 10 H 2.879465 2.160958 2.393789 1.094571 2.150913 11 C 2.515415 1.548064 2.151181 2.556331 3.212356 12 H 3.471897 2.182798 2.533553 2.719058 3.459773 13 H 2.819691 2.206741 2.459493 3.512368 4.250067 14 H 2.762256 2.209321 3.082390 2.914107 3.013247 15 C 1.521952 2.589354 2.773597 3.966651 4.592361 16 H 2.161650 2.893283 3.192426 4.347000 4.864778 17 H 2.166120 3.523021 3.751601 4.746685 5.184723 18 H 2.170972 2.829314 2.566288 4.245889 5.167028 19 Br 2.033573 2.935746 3.097871 3.254577 3.785027 20 H 1.091207 2.178540 3.056465 2.845669 2.800320 6 7 8 9 10 6 H 0.000000 7 H 1.765585 0.000000 8 H 1.777627 1.764448 0.000000 9 H 2.578412 2.460976 3.077974 0.000000 10 H 3.084000 2.504456 2.472031 1.758472 0.000000 11 C 2.916365 4.138652 3.725603 2.704599 3.482798 12 H 3.124221 4.178182 4.223407 2.407541 3.677672 13 H 3.949707 5.210877 4.643741 3.667784 4.317256 14 H 2.406143 3.965051 3.440346 3.181965 3.925947 15 C 4.725115 5.643635 4.347184 4.732604 4.248244 16 H 4.749177 5.950825 4.738836 4.983236 4.856012 17 H 5.355502 6.219471 4.724693 5.620625 4.912229 18 H 5.400158 6.160146 5.034279 4.884005 4.389648 19 Br 4.527981 4.508308 3.237862 4.253633 2.801112 20 H 2.935326 3.851277 2.335917 3.818067 3.267925 11 12 13 14 15 11 C 0.000000 12 H 1.096289 0.000000 13 H 1.094397 1.762011 0.000000 14 H 1.096940 1.767758 1.769632 0.000000 15 C 3.068281 4.089296 2.787485 3.388554 0.000000 16 H 2.777330 3.807835 2.242849 2.955860 1.097071 17 H 4.071376 5.124256 3.812156 4.227211 1.092500 18 H 3.408389 4.274703 2.986214 4.007421 1.094991 19 Br 4.345714 5.116518 4.717993 4.664833 2.863380 20 H 2.818319 3.794393 3.260243 2.624484 2.166158 16 17 18 19 20 16 H 0.000000 17 H 1.770840 0.000000 18 H 1.777180 1.773931 0.000000 19 Br 3.869355 2.935970 3.086508 0.000000 20 H 2.524975 2.496600 3.078409 2.495712 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.027281 0.735705 0.384947 2 6 0 1.194575 0.380497 -0.545550 3 1 0 0.900586 0.680293 -1.562376 4 6 0 1.528995 -1.129991 -0.596251 5 6 0 1.814903 -1.798023 0.756356 6 1 0 2.614225 -1.294550 1.312883 7 1 0 2.126934 -2.837294 0.605933 8 1 0 0.915968 -1.815229 1.381963 9 1 0 2.398017 -1.251160 -1.256082 10 1 0 0.696011 -1.654412 -1.075005 11 6 0 2.435993 1.218994 -0.155285 12 1 0 3.294826 0.930129 -0.772385 13 1 0 2.274708 2.290339 -0.309920 14 1 0 2.721327 1.072376 0.893698 15 6 0 -0.432045 2.186217 0.347892 16 1 0 0.361904 2.844569 0.721768 17 1 0 -1.313394 2.330704 0.977101 18 1 0 -0.682392 2.493748 -0.672772 19 35 0 -1.598837 -0.393376 -0.080174 20 1 0 0.232369 0.418265 1.408618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2216207 1.1656427 0.8503995 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 534.2319913386 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001434 0.000502 0.000974 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19058434 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0065 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 0.001582501 -0.004401188 -0.002640425 2 6 -0.000138638 0.001679766 0.001023565 3 1 -0.000586586 -0.000119040 -0.000152402 4 6 -0.000657660 0.000897087 -0.000540742 5 6 0.001073774 0.000241093 0.000583004 6 1 0.000102144 -0.000020221 -0.000091670 7 1 -0.000078266 -0.000156045 -0.000167750 8 1 -0.000431643 -0.000008417 -0.000173960 9 1 -0.000019611 -0.000057591 0.000124354 10 1 0.000172253 0.000017616 0.000310443 11 6 0.000175962 -0.000309818 0.000795257 12 1 0.000033791 -0.000673413 -0.000373335 13 1 -0.000020057 -0.000330849 -0.000422987 14 1 0.000310368 -0.000479378 -0.000242296 15 6 -0.000535911 0.001131432 0.000824239 16 1 0.000139070 -0.000205524 -0.000168677 17 1 0.000132583 -0.000054848 -0.000163382 18 1 0.000001931 -0.000101511 -0.000079641 19 35 -0.000983932 0.002218531 0.001308405 20 1 -0.000272073 0.000732317 0.000248001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401188 RMS 0.000906815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002750293 RMS 0.000438117 Search for a local minimum. Step number 12 out of a maximum of 110 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 10 11 12 DE= -1.45D-04 DEPred=-1.25D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.3208D+00 9.1397D-01 Trust test= 1.16D+00 RLast= 3.05D-01 DXMaxT set to 9.14D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00239 0.00251 0.00301 0.00494 Eigenvalues --- 0.03179 0.04223 0.04635 0.04741 0.04886 Eigenvalues --- 0.05093 0.05260 0.05471 0.05541 0.05560 Eigenvalues --- 0.07878 0.08827 0.09239 0.09472 0.10497 Eigenvalues --- 0.12569 0.13565 0.15976 0.15992 0.16001 Eigenvalues --- 0.16004 0.16010 0.16041 0.16099 0.16415 Eigenvalues --- 0.17268 0.17875 0.19077 0.22006 0.22314 Eigenvalues --- 0.25403 0.27176 0.27968 0.28533 0.29993 Eigenvalues --- 0.31889 0.34659 0.34805 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34822 0.34828 0.34842 Eigenvalues --- 0.34955 0.35146 0.35440 0.70321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-8.64616766D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45891 -0.11612 -1.42132 1.18548 0.83852 RFO-DIIS coefs: -0.49430 -0.45118 Iteration 1 RMS(Cart)= 0.00582496 RMS(Int)= 0.00003197 Iteration 2 RMS(Cart)= 0.00004242 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89971 0.00061 0.00490 -0.00124 0.00366 2.90337 R2 2.87607 0.00028 0.00282 -0.00062 0.00220 2.87827 R3 3.84290 -0.00275 -0.01982 -0.00304 -0.02286 3.82004 R4 2.06208 0.00019 0.00123 -0.00036 0.00087 2.06295 R5 2.07891 -0.00059 0.00145 -0.00240 -0.00095 2.07795 R6 2.92510 -0.00080 0.00111 -0.00296 -0.00185 2.92325 R7 2.92542 -0.00178 -0.00343 -0.00024 -0.00367 2.92175 R8 2.90155 -0.00068 -0.00230 -0.00028 -0.00258 2.89896 R9 2.07462 0.00012 0.00070 -0.00010 0.00061 2.07523 R10 2.06844 -0.00001 -0.00008 0.00026 0.00017 2.06861 R11 2.07192 -0.00009 -0.00001 0.00002 0.00001 2.07193 R12 2.07016 0.00008 0.00015 0.00016 0.00031 2.07047 R13 2.06989 0.00018 0.00061 -0.00002 0.00060 2.07048 R14 2.07169 -0.00030 -0.00141 0.00043 -0.00098 2.07070 R15 2.06811 -0.00020 -0.00062 0.00003 -0.00060 2.06752 R16 2.07292 -0.00030 -0.00078 0.00021 -0.00057 2.07235 R17 2.07316 -0.00028 -0.00117 0.00023 -0.00094 2.07223 R18 2.06453 0.00017 0.00057 0.00006 0.00063 2.06515 R19 2.06923 -0.00002 0.00063 -0.00059 0.00004 2.06927 A1 2.02133 -0.00076 -0.00529 -0.00192 -0.00725 2.01407 A2 1.91886 0.00001 0.00207 0.00038 0.00246 1.92131 A3 1.93751 0.00019 -0.00258 -0.00168 -0.00435 1.93317 A4 1.85694 0.00060 0.00279 0.00413 0.00694 1.86389 A5 1.93565 -0.00002 -0.00217 -0.00272 -0.00495 1.93071 A6 1.77556 0.00011 0.00717 0.00276 0.00996 1.78552 A7 1.86933 -0.00019 -0.00123 -0.00038 -0.00165 1.86767 A8 1.99337 0.00011 0.00109 -0.00244 -0.00135 1.99201 A9 1.90898 0.00063 0.00345 0.00227 0.00572 1.91470 A10 1.86857 0.00014 -0.00222 0.00053 -0.00171 1.86686 A11 1.87518 0.00011 0.00140 0.00168 0.00307 1.87825 A12 1.94288 -0.00079 -0.00250 -0.00142 -0.00391 1.93897 A13 2.02188 -0.00006 0.00151 -0.00154 -0.00004 2.02183 A14 1.87382 0.00008 0.00088 -0.00072 0.00018 1.87400 A15 1.89383 -0.00006 0.00231 -0.00178 0.00052 1.89434 A16 1.91139 -0.00006 -0.00351 0.00225 -0.00126 1.91013 A17 1.89501 0.00021 0.00165 0.00070 0.00233 1.89734 A18 1.86151 -0.00011 -0.00321 0.00128 -0.00194 1.85957 A19 1.96396 -0.00018 -0.00103 0.00018 -0.00085 1.96311 A20 1.92285 0.00011 -0.00060 0.00139 0.00079 1.92364 A21 1.93602 0.00058 0.00563 -0.00196 0.00367 1.93970 A22 1.87306 0.00004 0.00070 -0.00035 0.00035 1.87341 A23 1.89190 -0.00025 -0.00238 0.00016 -0.00223 1.88967 A24 1.87265 -0.00033 -0.00258 0.00064 -0.00194 1.87071 A25 1.92154 -0.00070 -0.00270 0.00023 -0.00250 1.91904 A26 1.95674 -0.00023 -0.00002 0.00068 0.00066 1.95739 A27 1.95765 -0.00061 -0.00247 -0.00094 -0.00343 1.95422 A28 1.86906 0.00069 0.00381 0.00028 0.00409 1.87315 A29 1.87475 0.00057 0.00173 -0.00029 0.00141 1.87616 A30 1.88000 0.00040 0.00011 0.00006 0.00018 1.88018 A31 1.92327 0.00017 -0.00009 0.00186 0.00177 1.92504 A32 1.93424 0.00002 -0.00012 -0.00000 -0.00013 1.93411 A33 1.93838 -0.00011 0.00143 -0.00266 -0.00123 1.93715 A34 1.88408 -0.00005 -0.00009 0.00031 0.00022 1.88431 A35 1.89081 0.00002 0.00068 0.00035 0.00103 1.89184 A36 1.89152 -0.00006 -0.00185 0.00020 -0.00165 1.88987 D1 -0.96355 -0.00033 0.00011 -0.00452 -0.00440 -0.96795 D2 -3.02925 -0.00044 0.00312 -0.00348 -0.00035 -3.02961 D3 1.06355 0.00002 0.00286 -0.00157 0.00128 1.06483 D4 1.14133 -0.00007 0.00163 -0.00014 0.00150 1.14283 D5 -0.92437 -0.00018 0.00464 0.00090 0.00554 -0.91883 D6 -3.11476 0.00028 0.00438 0.00281 0.00718 -3.10758 D7 3.09229 0.00018 0.00999 0.00247 0.01246 3.10475 D8 1.02659 0.00007 0.01301 0.00351 0.01651 1.04310 D9 -1.16380 0.00053 0.01274 0.00542 0.01814 -1.14565 D10 -1.13678 0.00010 -0.00008 0.00347 0.00337 -1.13341 D11 3.06211 0.00004 0.00016 0.00189 0.00203 3.06414 D12 0.95857 0.00018 0.00163 0.00342 0.00502 0.96360 D13 3.00842 0.00013 -0.00137 0.00110 -0.00028 3.00814 D14 0.92413 0.00007 -0.00113 -0.00049 -0.00162 0.92251 D15 -1.17941 0.00021 0.00033 0.00104 0.00137 -1.17803 D16 1.09149 -0.00029 -0.01019 -0.00300 -0.01317 1.07832 D17 -0.99281 -0.00036 -0.00995 -0.00458 -0.01450 -1.00731 D18 -3.09634 -0.00022 -0.00848 -0.00305 -0.01151 -3.10786 D19 -0.96021 -0.00019 0.00035 0.00151 0.00186 -0.95835 D20 -3.10184 -0.00013 0.00321 0.00018 0.00339 -3.09845 D21 1.17560 -0.00001 0.00535 -0.00005 0.00531 1.18091 D22 -3.02634 -0.00011 0.00281 0.00306 0.00587 -3.02047 D23 1.11521 -0.00005 0.00566 0.00174 0.00740 1.12262 D24 -0.89053 0.00007 0.00780 0.00151 0.00931 -0.88122 D25 1.21221 0.00010 0.00383 0.00150 0.00532 1.21753 D26 -0.92942 0.00017 0.00669 0.00017 0.00685 -0.92257 D27 -2.93516 0.00028 0.00883 -0.00006 0.00876 -2.92640 D28 3.08080 -0.00017 -0.00450 -0.00211 -0.00662 3.07418 D29 -1.12361 0.00008 -0.00154 -0.00117 -0.00273 -1.12634 D30 0.99426 -0.00002 -0.00320 -0.00128 -0.00450 0.98977 D31 -1.17901 -0.00001 -0.00345 -0.00046 -0.00389 -1.18291 D32 0.89976 0.00024 -0.00050 0.00048 -0.00000 0.89976 D33 3.01764 0.00014 -0.00215 0.00037 -0.00177 3.01587 D34 0.86159 -0.00021 -0.00669 0.00040 -0.00628 0.85531 D35 2.94037 0.00003 -0.00373 0.00134 -0.00239 2.93798 D36 -1.22494 -0.00006 -0.00538 0.00123 -0.00416 -1.22910 D37 -0.96372 -0.00000 -0.00960 0.00058 -0.00901 -0.97274 D38 -3.05315 -0.00001 -0.00939 -0.00004 -0.00943 -3.06258 D39 1.15909 -0.00004 -0.00934 -0.00050 -0.00984 1.14926 D40 1.15797 0.00000 -0.01010 0.00031 -0.00980 1.14817 D41 -0.93147 -0.00001 -0.00989 -0.00032 -0.01021 -0.94168 D42 -3.00240 -0.00003 -0.00984 -0.00078 -0.01062 -3.01302 D43 -3.09891 -0.00004 -0.01495 0.00345 -0.01150 -3.11041 D44 1.09485 -0.00005 -0.01474 0.00283 -0.01191 1.08293 D45 -0.97609 -0.00008 -0.01469 0.00237 -0.01232 -0.98841 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.026648 0.001800 NO RMS Displacement 0.005822 0.001200 NO Predicted change in Energy=-2.030180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037563 0.074832 -0.029922 2 6 0 0.003040 -0.059884 1.500170 3 1 0 1.045286 -0.150810 1.838680 4 6 0 -0.747419 -1.313649 2.007951 5 6 0 -2.188368 -1.478625 1.508147 6 1 0 -2.812639 -0.605833 1.733216 7 1 0 -2.657194 -2.346915 1.984287 8 1 0 -2.214137 -1.649554 0.426216 9 1 0 -0.743235 -1.276208 3.105467 10 1 0 -0.173490 -2.201533 1.724131 11 6 0 -0.580785 1.228760 2.123903 12 1 0 -0.671318 1.110913 3.209550 13 1 0 0.055928 2.099847 1.942740 14 1 0 -1.579333 1.457918 1.732739 15 6 0 0.896474 1.212557 -0.566331 16 1 0 0.481403 2.179953 -0.259184 17 1 0 0.930519 1.191875 -1.658437 18 1 0 1.922045 1.141200 -0.189291 19 35 0 0.739593 -1.628895 -0.861087 20 1 0 -0.974030 0.132226 -0.436275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536399 0.000000 3 H 2.134969 1.099606 0.000000 4 C 2.587857 1.546918 2.143511 0.000000 5 C 3.119881 2.610586 3.511248 1.534065 0.000000 6 H 3.419884 2.877571 3.886097 2.200368 1.096420 7 H 4.145312 3.541429 4.307254 2.171506 1.095643 8 H 2.872581 2.931945 3.855532 2.183113 1.095653 9 H 3.502231 2.147870 2.463753 1.098163 2.163519 10 H 2.881508 2.160552 2.388305 1.094663 2.151506 11 C 2.520490 1.546124 2.151436 2.550501 3.208335 12 H 3.474212 2.178876 2.533369 2.707052 3.449916 13 H 2.827086 2.205244 2.460714 3.507359 4.246316 14 H 2.763015 2.204929 3.080236 2.906786 3.007433 15 C 1.523115 2.586070 2.768572 3.963714 4.589354 16 H 2.163582 2.888084 3.186134 4.342252 4.861721 17 H 2.167306 3.521920 3.747773 4.747160 5.185198 18 H 2.171131 2.824794 2.559425 4.240305 5.161422 19 Br 2.021477 2.929137 3.093045 3.246839 3.769458 20 H 1.091666 2.177473 3.055022 2.848885 2.801827 6 7 8 9 10 6 H 0.000000 7 H 1.765947 0.000000 8 H 1.776459 1.763575 0.000000 9 H 2.571946 2.463066 3.079176 0.000000 10 H 3.084064 2.501520 2.480626 1.757534 0.000000 11 C 2.915397 4.137199 3.719499 2.695315 3.477445 12 H 3.116413 4.171516 4.212768 2.390471 3.664232 13 H 3.948832 5.209265 4.638000 3.659008 4.313037 14 H 2.404186 3.962552 3.430213 3.171575 3.920211 15 C 4.727787 5.639508 4.341973 4.729133 4.248182 16 H 4.751944 5.947813 4.732952 4.976511 4.853848 17 H 5.361557 6.218051 4.723173 5.620291 4.916892 18 H 5.400498 6.153114 5.027440 4.878832 4.384782 19 Br 4.516129 4.488861 3.222127 4.249320 2.800891 20 H 2.938010 3.852052 2.335915 3.818493 3.279428 11 12 13 14 15 11 C 0.000000 12 H 1.095770 0.000000 13 H 1.094082 1.763996 0.000000 14 H 1.096640 1.768014 1.769251 0.000000 15 C 3.069189 4.089692 2.790921 3.387557 0.000000 16 H 2.777070 3.808375 2.244085 2.955625 1.096576 17 H 4.073267 5.125401 3.815469 4.227317 1.092832 18 H 3.409207 4.275344 2.991146 4.006764 1.095010 19 Br 4.338175 5.105615 4.715121 4.651212 2.861004 20 H 2.812746 3.787017 3.254544 2.613134 2.163981 16 17 18 19 20 16 H 0.000000 17 H 1.770851 0.000000 18 H 1.777454 1.773156 0.000000 19 Br 3.864747 2.937509 3.085924 0.000000 20 H 2.518497 2.498768 3.076731 2.493696 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.018984 0.733880 0.384033 2 6 0 1.192592 0.383451 -0.543526 3 1 0 0.899827 0.683438 -1.560103 4 6 0 1.527541 -1.125816 -0.597185 5 6 0 1.804350 -1.797797 0.753805 6 1 0 2.606085 -1.300833 1.312718 7 1 0 2.108523 -2.839547 0.603242 8 1 0 0.905601 -1.810329 1.380342 9 1 0 2.402197 -1.244545 -1.250516 10 1 0 0.699687 -1.648855 -1.086443 11 6 0 2.434798 1.215470 -0.149615 12 1 0 3.293011 0.919581 -0.763319 13 1 0 2.278825 2.287473 -0.302905 14 1 0 2.712991 1.065333 0.900474 15 6 0 -0.434408 2.187379 0.343307 16 1 0 0.359645 2.844174 0.718246 17 1 0 -1.318199 2.336186 0.968649 18 1 0 -0.681498 2.492701 -0.678833 19 35 0 -1.593167 -0.394001 -0.079889 20 1 0 0.231000 0.425863 1.409659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2248598 1.1718670 0.8537501 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 535.1204325549 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000163 0.000571 0.000052 Ang= -0.07 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19067436 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0065 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 0.000414095 -0.001130316 -0.000746952 2 6 0.000004294 0.000604008 0.000485608 3 1 -0.000232394 0.000077427 0.000052540 4 6 -0.000250282 0.000213805 -0.000071642 5 6 0.000161820 0.000013918 0.000182304 6 1 0.000044759 -0.000046464 0.000004022 7 1 -0.000055436 -0.000014546 -0.000057862 8 1 -0.000082426 -0.000023221 -0.000001559 9 1 0.000007739 -0.000080122 -0.000021462 10 1 -0.000029019 -0.000026574 0.000127089 11 6 0.000181028 -0.000143870 0.000021391 12 1 0.000059375 -0.000259021 -0.000094908 13 1 0.000057883 -0.000089550 -0.000202865 14 1 0.000057246 -0.000216513 -0.000097804 15 6 -0.000122227 0.000302836 0.000185498 16 1 0.000008239 -0.000114538 -0.000031078 17 1 0.000057190 -0.000001449 -0.000058931 18 1 0.000043366 0.000007959 -0.000023452 19 35 -0.000259633 0.000754547 0.000298325 20 1 -0.000065619 0.000171684 0.000051736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130316 RMS 0.000260089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877686 RMS 0.000160680 Search for a local minimum. Step number 13 out of a maximum of 110 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 10 11 12 13 DE= -9.00D-05 DEPred=-2.03D-06 R= 4.43D+01 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 1.5371D+00 1.8778D-01 Trust test= 4.43D+01 RLast= 6.26D-02 DXMaxT set to 9.14D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00243 0.00249 0.00298 0.00493 Eigenvalues --- 0.03095 0.03248 0.04589 0.04714 0.04844 Eigenvalues --- 0.05085 0.05249 0.05465 0.05523 0.05540 Eigenvalues --- 0.07871 0.08815 0.09180 0.09370 0.10365 Eigenvalues --- 0.12584 0.12784 0.14159 0.15996 0.16001 Eigenvalues --- 0.16003 0.16019 0.16024 0.16060 0.16176 Eigenvalues --- 0.16421 0.17696 0.18252 0.20760 0.22262 Eigenvalues --- 0.25443 0.25860 0.27993 0.28405 0.29087 Eigenvalues --- 0.30044 0.34508 0.34789 0.34807 0.34813 Eigenvalues --- 0.34813 0.34814 0.34821 0.34824 0.34844 Eigenvalues --- 0.34873 0.34988 0.35156 0.65265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.85040171D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31316 1.16895 -0.31310 -0.98485 0.71901 RFO-DIIS coefs: 0.48791 -0.25799 -0.13308 Iteration 1 RMS(Cart)= 0.00464511 RMS(Int)= 0.00001236 Iteration 2 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90337 0.00033 0.00220 -0.00041 0.00179 2.90517 R2 2.87827 0.00011 0.00105 -0.00005 0.00100 2.87927 R3 3.82004 -0.00085 -0.00428 -0.00505 -0.00933 3.81071 R4 2.06295 0.00005 0.00045 -0.00011 0.00033 2.06328 R5 2.07795 -0.00021 -0.00009 -0.00084 -0.00093 2.07702 R6 2.92325 0.00012 0.00146 -0.00149 -0.00003 2.92322 R7 2.92175 -0.00088 -0.00075 -0.00091 -0.00165 2.92010 R8 2.89896 -0.00010 -0.00064 -0.00026 -0.00090 2.89806 R9 2.07523 -0.00002 0.00015 -0.00001 0.00014 2.07537 R10 2.06861 -0.00003 -0.00021 0.00027 0.00006 2.06867 R11 2.07193 -0.00006 -0.00025 0.00015 -0.00010 2.07183 R12 2.07047 0.00001 -0.00002 0.00011 0.00009 2.07056 R13 2.07048 0.00001 0.00021 -0.00003 0.00018 2.07066 R14 2.07070 -0.00007 -0.00057 0.00014 -0.00043 2.07028 R15 2.06752 -0.00000 -0.00008 -0.00011 -0.00019 2.06733 R16 2.07235 -0.00006 -0.00041 0.00014 -0.00027 2.07208 R17 2.07223 -0.00011 -0.00051 0.00002 -0.00049 2.07174 R18 2.06515 0.00006 0.00014 0.00014 0.00028 2.06543 R19 2.06927 0.00003 0.00042 -0.00032 0.00010 2.06937 A1 2.01407 -0.00029 -0.00073 -0.00204 -0.00277 2.01130 A2 1.92131 0.00019 0.00025 0.00106 0.00129 1.92261 A3 1.93317 0.00006 -0.00036 -0.00126 -0.00163 1.93154 A4 1.86389 0.00005 -0.00038 0.00272 0.00234 1.86623 A5 1.93071 0.00002 0.00015 -0.00216 -0.00200 1.92871 A6 1.78552 0.00001 0.00130 0.00242 0.00374 1.78926 A7 1.86767 -0.00003 -0.00024 -0.00016 -0.00042 1.86725 A8 1.99201 0.00028 0.00123 -0.00101 0.00022 1.99223 A9 1.91470 -0.00011 0.00028 0.00120 0.00149 1.91619 A10 1.86686 -0.00001 -0.00087 0.00049 -0.00038 1.86647 A11 1.87825 0.00004 -0.00044 0.00100 0.00054 1.87880 A12 1.93897 -0.00017 -0.00006 -0.00137 -0.00143 1.93753 A13 2.02183 0.00013 0.00168 -0.00101 0.00067 2.02250 A14 1.87400 -0.00001 0.00008 -0.00014 -0.00005 1.87395 A15 1.89434 -0.00000 0.00155 -0.00076 0.00077 1.89511 A16 1.91013 -0.00008 -0.00264 0.00152 -0.00111 1.90902 A17 1.89734 -0.00002 0.00061 0.00023 0.00082 1.89816 A18 1.85957 -0.00003 -0.00151 0.00023 -0.00128 1.85829 A19 1.96311 -0.00006 -0.00106 0.00052 -0.00055 1.96256 A20 1.92364 0.00009 -0.00078 0.00125 0.00047 1.92410 A21 1.93970 0.00011 0.00357 -0.00187 0.00171 1.94141 A22 1.87341 -0.00002 0.00055 -0.00051 0.00003 1.87344 A23 1.88967 -0.00003 -0.00105 0.00024 -0.00081 1.88887 A24 1.87071 -0.00010 -0.00136 0.00040 -0.00095 1.86976 A25 1.91904 -0.00028 -0.00132 -0.00010 -0.00144 1.91760 A26 1.95739 -0.00014 -0.00084 0.00065 -0.00018 1.95721 A27 1.95422 -0.00025 -0.00077 -0.00098 -0.00176 1.95246 A28 1.87315 0.00028 0.00153 0.00059 0.00212 1.87526 A29 1.87616 0.00024 0.00131 -0.00028 0.00100 1.87717 A30 1.88018 0.00020 0.00034 0.00015 0.00050 1.88068 A31 1.92504 -0.00006 -0.00055 0.00090 0.00034 1.92538 A32 1.93411 0.00004 -0.00028 0.00032 0.00004 1.93415 A33 1.93715 0.00004 0.00154 -0.00164 -0.00011 1.93704 A34 1.88431 0.00001 -0.00006 0.00014 0.00008 1.88439 A35 1.89184 0.00001 0.00007 0.00032 0.00038 1.89222 A36 1.88987 -0.00005 -0.00074 0.00000 -0.00075 1.88912 D1 -0.96795 -0.00003 0.00007 -0.00423 -0.00416 -0.97211 D2 -3.02961 -0.00017 0.00062 -0.00414 -0.00352 -3.03313 D3 1.06483 -0.00006 -0.00046 -0.00251 -0.00298 1.06185 D4 1.14283 -0.00002 -0.00078 -0.00128 -0.00206 1.14077 D5 -0.91883 -0.00016 -0.00023 -0.00120 -0.00142 -0.92025 D6 -3.10758 -0.00005 -0.00130 0.00043 -0.00088 -3.10845 D7 3.10475 0.00013 0.00074 0.00153 0.00227 3.10703 D8 1.04310 -0.00001 0.00129 0.00162 0.00291 1.04600 D9 -1.14565 0.00010 0.00021 0.00325 0.00345 -1.14220 D10 -1.13341 0.00007 -0.00157 0.00128 -0.00029 -1.13370 D11 3.06414 0.00007 -0.00096 0.00032 -0.00064 3.06350 D12 0.96360 0.00008 -0.00086 0.00120 0.00034 0.96394 D13 3.00814 -0.00003 -0.00109 -0.00079 -0.00189 3.00625 D14 0.92251 -0.00003 -0.00048 -0.00176 -0.00224 0.92027 D15 -1.17803 -0.00002 -0.00037 -0.00088 -0.00125 -1.17929 D16 1.07832 -0.00007 -0.00251 -0.00401 -0.00652 1.07180 D17 -1.00731 -0.00007 -0.00190 -0.00498 -0.00687 -1.01418 D18 -3.10786 -0.00006 -0.00180 -0.00410 -0.00589 -3.11374 D19 -0.95835 0.00001 -0.00520 -0.00094 -0.00613 -0.96448 D20 -3.09845 0.00004 -0.00298 -0.00213 -0.00510 -3.10355 D21 1.18091 0.00008 -0.00203 -0.00195 -0.00397 1.17694 D22 -3.02047 -0.00011 -0.00500 -0.00048 -0.00548 -3.02595 D23 1.12262 -0.00009 -0.00278 -0.00167 -0.00445 1.11817 D24 -0.88122 -0.00004 -0.00183 -0.00149 -0.00331 -0.88453 D25 1.21753 -0.00006 -0.00389 -0.00122 -0.00513 1.21240 D26 -0.92257 -0.00003 -0.00167 -0.00241 -0.00410 -0.92667 D27 -2.92640 0.00001 -0.00072 -0.00223 -0.00296 -2.92936 D28 3.07418 0.00005 -0.00224 -0.00133 -0.00357 3.07061 D29 -1.12634 0.00013 -0.00175 -0.00024 -0.00199 -1.12833 D30 0.98977 0.00010 -0.00244 -0.00028 -0.00274 0.98702 D31 -1.18291 -0.00002 -0.00268 -0.00033 -0.00299 -1.18589 D32 0.89976 0.00006 -0.00218 0.00076 -0.00141 0.89835 D33 3.01587 0.00003 -0.00287 0.00072 -0.00216 3.01371 D34 0.85531 -0.00010 -0.00403 0.00010 -0.00392 0.85139 D35 2.93798 -0.00002 -0.00353 0.00119 -0.00234 2.93564 D36 -1.22910 -0.00005 -0.00422 0.00115 -0.00309 -1.23219 D37 -0.97274 0.00001 -0.00734 0.00428 -0.00306 -0.97580 D38 -3.06258 0.00002 -0.00679 0.00373 -0.00306 -3.06564 D39 1.14926 0.00001 -0.00687 0.00361 -0.00326 1.14600 D40 1.14817 0.00003 -0.00809 0.00457 -0.00352 1.14465 D41 -0.94168 0.00004 -0.00754 0.00402 -0.00352 -0.94520 D42 -3.01302 0.00003 -0.00762 0.00390 -0.00372 -3.01674 D43 -3.11041 -0.00007 -0.01101 0.00581 -0.00520 -3.11561 D44 1.08293 -0.00006 -0.01046 0.00526 -0.00520 1.07773 D45 -0.98841 -0.00007 -0.01054 0.00514 -0.00540 -0.99381 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.020705 0.001800 NO RMS Displacement 0.004645 0.001200 NO Predicted change in Energy=-1.024803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040425 0.072025 -0.032938 2 6 0 0.003571 -0.060671 1.498229 3 1 0 1.044967 -0.151390 1.837811 4 6 0 -0.747197 -1.313867 2.006902 5 6 0 -2.189826 -1.476520 1.512673 6 1 0 -2.812482 -0.604322 1.744172 7 1 0 -2.657249 -2.346609 1.987020 8 1 0 -2.222076 -1.642965 0.430122 9 1 0 -0.739959 -1.277383 3.104510 10 1 0 -0.175215 -2.202727 1.722095 11 6 0 -0.581761 1.226711 2.120987 12 1 0 -0.676065 1.106035 3.205773 13 1 0 0.055381 2.097821 1.942070 14 1 0 -1.578766 1.454828 1.725709 15 6 0 0.897274 1.213732 -0.565669 16 1 0 0.477728 2.179305 -0.259794 17 1 0 0.935816 1.193624 -1.657783 18 1 0 1.921875 1.145624 -0.185252 19 35 0 0.744791 -1.626449 -0.860878 20 1 0 -0.971326 0.131374 -0.439090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537348 0.000000 3 H 2.135116 1.099113 0.000000 4 C 2.588820 1.546900 2.142848 0.000000 5 C 3.124248 2.610715 3.510779 1.533589 0.000000 6 H 3.428504 2.878576 3.885077 2.199518 1.096367 7 H 4.148188 3.541807 4.306699 2.171462 1.095693 8 H 2.876547 2.932236 3.857454 2.183988 1.095747 9 H 3.503353 2.147875 2.461372 1.098239 2.162340 10 H 2.881169 2.161130 2.389606 1.094692 2.151718 11 C 2.521866 1.545249 2.150719 2.548513 3.203650 12 H 3.474447 2.176882 2.532664 2.701532 3.439135 13 H 2.829263 2.204261 2.459491 3.505417 4.242789 14 H 2.761659 2.202789 3.078389 2.904522 3.001930 15 C 1.523643 2.585049 2.768047 3.963730 4.592074 16 H 2.164100 2.886687 3.186510 4.340576 4.860303 17 H 2.167909 3.521753 3.747019 4.748679 5.191445 18 H 2.171560 2.822967 2.558124 4.240116 5.163785 19 Br 2.016539 2.926850 3.090117 3.247753 3.777327 20 H 1.091843 2.177271 3.054450 2.849882 2.807035 6 7 8 9 10 6 H 0.000000 7 H 1.765965 0.000000 8 H 1.775975 1.763072 0.000000 9 H 2.568829 2.463337 3.079395 0.000000 10 H 3.083919 2.500276 2.484384 1.756778 0.000000 11 C 2.910461 4.134514 3.712774 2.694964 3.476411 12 H 3.102559 4.163075 4.201355 2.386424 3.660609 13 H 3.945299 5.207047 4.633171 3.657299 4.312340 14 H 2.400520 3.960093 3.418876 3.173275 3.917611 15 C 4.733178 5.641532 4.345418 4.728256 4.249269 16 H 4.752887 5.946440 4.730187 4.974937 4.853496 17 H 5.371745 6.223179 4.730524 5.620813 4.918655 18 H 5.403622 6.154904 5.032618 4.876358 4.387165 19 Br 4.526060 4.494779 3.235622 4.248604 2.801831 20 H 2.949193 3.856001 2.338414 3.820370 3.279106 11 12 13 14 15 11 C 0.000000 12 H 1.095544 0.000000 13 H 1.093981 1.765105 0.000000 14 H 1.096495 1.768365 1.769375 0.000000 15 C 3.066893 4.087880 2.789113 3.382205 0.000000 16 H 2.774540 3.807007 2.243485 2.948941 1.096316 17 H 4.072252 5.124451 3.814666 4.223667 1.092979 18 H 3.404924 4.271992 2.985964 4.000234 1.095063 19 Br 4.334948 5.101269 4.711899 4.645817 2.859550 20 H 2.811675 3.784464 3.254377 2.608998 2.163143 16 17 18 19 20 16 H 0.000000 17 H 1.770814 0.000000 18 H 1.777531 1.772840 0.000000 19 Br 3.862174 2.936726 3.086484 0.000000 20 H 2.515139 2.500155 3.076321 2.492570 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.012599 0.731601 0.383811 2 6 0 1.189032 0.386164 -0.543614 3 1 0 0.894848 0.683878 -1.559917 4 6 0 1.531306 -1.121455 -0.596854 5 6 0 1.818997 -1.790655 0.752702 6 1 0 2.623490 -1.290681 1.304823 7 1 0 2.124571 -2.832026 0.601993 8 1 0 0.925618 -1.805038 1.386996 9 1 0 2.403667 -1.236600 -1.254011 10 1 0 0.704806 -1.649864 -1.082685 11 6 0 2.427867 1.222062 -0.150731 12 1 0 3.286654 0.925367 -0.762837 13 1 0 2.268715 2.293177 -0.306224 14 1 0 2.703863 1.074109 0.900096 15 6 0 -0.441624 2.185392 0.343076 16 1 0 0.350849 2.842489 0.720063 17 1 0 -1.327196 2.333290 0.966367 18 1 0 -0.687226 2.491008 -0.679393 19 35 0 -1.592288 -0.398133 -0.079298 20 1 0 0.228354 0.426886 1.409832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2270961 1.1713495 0.8537060 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 535.2586371267 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000140 -0.000355 -0.001795 Ang= 0.21 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19068380 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0065 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 -0.000023038 0.000084128 0.000032936 2 6 -0.000156073 0.000153401 0.000164096 3 1 0.000077361 0.000038034 0.000135401 4 6 -0.000026037 -0.000006630 0.000064954 5 6 -0.000114946 -0.000020469 -0.000020986 6 1 -0.000004572 -0.000046394 0.000018812 7 1 -0.000017386 0.000023949 -0.000001759 8 1 0.000047576 -0.000000672 0.000004687 9 1 0.000035301 -0.000023686 -0.000037240 10 1 -0.000036359 -0.000010422 0.000007502 11 6 0.000169523 -0.000140714 -0.000250186 12 1 0.000034862 -0.000030167 0.000039045 13 1 0.000038533 -0.000001364 -0.000066400 14 1 -0.000046282 -0.000047068 -0.000000485 15 6 0.000018735 0.000001986 -0.000046469 16 1 -0.000031219 -0.000025657 0.000012543 17 1 0.000010755 0.000008724 0.000000642 18 1 0.000027752 0.000021965 0.000004219 19 35 -0.000000879 0.000049884 -0.000048604 20 1 -0.000003607 -0.000028826 -0.000012707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250186 RMS 0.000067740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370829 RMS 0.000061682 Search for a local minimum. Step number 14 out of a maximum of 110 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 10 11 12 13 14 DE= -9.44D-06 DEPred=-1.02D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 1.5371D+00 8.3678D-02 Trust test= 9.21D-01 RLast= 2.79D-02 DXMaxT set to 9.14D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00237 0.00244 0.00310 0.00495 Eigenvalues --- 0.03182 0.03271 0.04596 0.04726 0.04858 Eigenvalues --- 0.05094 0.05247 0.05464 0.05515 0.05539 Eigenvalues --- 0.07841 0.08865 0.09196 0.09404 0.10318 Eigenvalues --- 0.12588 0.13057 0.14168 0.15997 0.16002 Eigenvalues --- 0.16009 0.16016 0.16033 0.16058 0.16133 Eigenvalues --- 0.16408 0.17865 0.18334 0.20840 0.22300 Eigenvalues --- 0.25449 0.26390 0.28044 0.28365 0.28844 Eigenvalues --- 0.30308 0.34498 0.34781 0.34809 0.34813 Eigenvalues --- 0.34814 0.34817 0.34823 0.34827 0.34850 Eigenvalues --- 0.34865 0.34981 0.35160 0.64803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.26266973D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26562 -0.46206 0.20595 0.11357 -0.03370 RFO-DIIS coefs: -0.28814 -0.05306 0.09685 0.15497 Iteration 1 RMS(Cart)= 0.00401909 RMS(Int)= 0.00001845 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90517 0.00007 0.00036 -0.00017 0.00019 2.90536 R2 2.87927 0.00003 -0.00014 0.00029 0.00015 2.87942 R3 3.81071 -0.00002 0.00113 -0.00086 0.00027 3.81098 R4 2.06328 0.00001 -0.00009 0.00011 0.00002 2.06330 R5 2.07702 0.00011 0.00011 0.00034 0.00045 2.07747 R6 2.92322 0.00014 0.00020 0.00024 0.00044 2.92366 R7 2.92010 -0.00037 -0.00028 -0.00051 -0.00079 2.91931 R8 2.89806 0.00009 0.00004 0.00024 0.00028 2.89834 R9 2.07537 -0.00004 -0.00010 0.00001 -0.00009 2.07528 R10 2.06867 -0.00001 -0.00014 0.00012 -0.00002 2.06865 R11 2.07183 -0.00003 -0.00024 0.00009 -0.00015 2.07169 R12 2.07056 -0.00001 -0.00003 -0.00002 -0.00004 2.07052 R13 2.07066 -0.00001 -0.00003 0.00004 0.00001 2.07067 R14 2.07028 0.00004 0.00005 0.00005 0.00010 2.07038 R15 2.06733 0.00003 0.00005 -0.00003 0.00002 2.06735 R16 2.07208 0.00003 -0.00014 0.00015 0.00000 2.07208 R17 2.07174 -0.00001 -0.00012 0.00004 -0.00007 2.07166 R18 2.06543 -0.00000 -0.00000 -0.00002 -0.00002 2.06541 R19 2.06937 0.00003 -0.00000 0.00009 0.00009 2.06946 A1 2.01130 -0.00004 0.00078 -0.00012 0.00069 2.01199 A2 1.92261 0.00010 0.00002 -0.00002 -0.00002 1.92259 A3 1.93154 -0.00000 0.00008 -0.00013 0.00001 1.93155 A4 1.86623 -0.00005 -0.00044 0.00024 -0.00022 1.86601 A5 1.92871 0.00001 -0.00029 0.00016 -0.00008 1.92864 A6 1.78926 -0.00002 -0.00042 -0.00011 -0.00054 1.78872 A7 1.86725 0.00007 0.00035 0.00035 0.00072 1.86797 A8 1.99223 0.00009 0.00048 -0.00041 0.00008 1.99231 A9 1.91619 -0.00021 0.00026 -0.00070 -0.00044 1.91575 A10 1.86647 -0.00004 0.00022 -0.00020 0.00001 1.86649 A11 1.87880 -0.00002 -0.00073 -0.00014 -0.00088 1.87792 A12 1.93753 0.00012 -0.00063 0.00110 0.00046 1.93800 A13 2.02250 0.00005 0.00082 -0.00023 0.00059 2.02310 A14 1.87395 -0.00002 -0.00037 0.00048 0.00011 1.87406 A15 1.89511 0.00001 0.00015 -0.00028 -0.00013 1.89499 A16 1.90902 0.00001 -0.00064 0.00081 0.00017 1.90919 A17 1.89816 -0.00004 0.00017 -0.00068 -0.00051 1.89765 A18 1.85829 -0.00000 -0.00022 -0.00008 -0.00030 1.85799 A19 1.96256 0.00003 -0.00037 0.00059 0.00022 1.96278 A20 1.92410 0.00003 -0.00011 0.00004 -0.00007 1.92404 A21 1.94141 -0.00007 0.00072 -0.00079 -0.00007 1.94133 A22 1.87344 -0.00004 0.00005 -0.00026 -0.00022 1.87322 A23 1.88887 0.00003 -0.00003 0.00017 0.00014 1.88901 A24 1.86976 0.00002 -0.00027 0.00025 -0.00002 1.86974 A25 1.91760 -0.00004 -0.00100 0.00035 -0.00065 1.91695 A26 1.95721 -0.00007 -0.00033 0.00009 -0.00024 1.95698 A27 1.95246 -0.00003 -0.00060 0.00034 -0.00026 1.95220 A28 1.87526 0.00005 0.00043 -0.00017 0.00025 1.87552 A29 1.87717 0.00003 0.00091 -0.00045 0.00046 1.87762 A30 1.88068 0.00005 0.00070 -0.00021 0.00050 1.88117 A31 1.92538 -0.00007 0.00014 -0.00043 -0.00029 1.92509 A32 1.93415 0.00003 -0.00020 0.00016 -0.00003 1.93412 A33 1.93704 0.00004 0.00018 0.00024 0.00042 1.93746 A34 1.88439 0.00001 -0.00007 -0.00005 -0.00012 1.88427 A35 1.89222 0.00001 0.00001 0.00003 0.00004 1.89226 A36 1.88912 -0.00002 -0.00007 0.00005 -0.00002 1.88910 D1 -0.97211 0.00002 -0.00208 -0.00012 -0.00221 -0.97431 D2 -3.03313 -0.00002 -0.00289 0.00014 -0.00275 -3.03588 D3 1.06185 -0.00007 -0.00261 -0.00045 -0.00307 1.05878 D4 1.14077 0.00001 -0.00211 0.00010 -0.00202 1.13876 D5 -0.92025 -0.00003 -0.00292 0.00035 -0.00256 -0.92281 D6 -3.10845 -0.00008 -0.00264 -0.00024 -0.00288 -3.11134 D7 3.10703 0.00004 -0.00256 -0.00012 -0.00267 3.10435 D8 1.04600 -0.00000 -0.00337 0.00014 -0.00321 1.04279 D9 -1.14220 -0.00005 -0.00310 -0.00045 -0.00354 -1.14574 D10 -1.13370 0.00003 -0.00295 -0.00021 -0.00315 -1.13686 D11 3.06350 0.00004 -0.00283 0.00003 -0.00279 3.06071 D12 0.96394 0.00002 -0.00274 -0.00030 -0.00303 0.96092 D13 3.00625 -0.00004 -0.00314 -0.00029 -0.00343 3.00283 D14 0.92027 -0.00003 -0.00302 -0.00005 -0.00306 0.91721 D15 -1.17929 -0.00005 -0.00292 -0.00038 -0.00330 -1.18259 D16 1.07180 0.00000 -0.00228 -0.00036 -0.00265 1.06915 D17 -1.01418 0.00002 -0.00216 -0.00012 -0.00229 -1.01647 D18 -3.11374 -0.00000 -0.00206 -0.00045 -0.00252 -3.11627 D19 -0.96448 0.00008 -0.00074 0.00097 0.00023 -0.96425 D20 -3.10355 0.00006 -0.00018 -0.00030 -0.00048 -3.10403 D21 1.17694 0.00007 0.00020 -0.00031 -0.00012 1.17682 D22 -3.02595 -0.00002 -0.00163 0.00091 -0.00071 -3.02666 D23 1.11817 -0.00005 -0.00107 -0.00036 -0.00143 1.11674 D24 -0.88453 -0.00004 -0.00069 -0.00037 -0.00106 -0.88559 D25 1.21240 -0.00004 -0.00052 0.00060 0.00008 1.21248 D26 -0.92667 -0.00007 0.00003 -0.00066 -0.00063 -0.92730 D27 -2.92936 -0.00006 0.00041 -0.00068 -0.00027 -2.92963 D28 3.07061 0.00005 0.01087 -0.00014 0.01073 3.08134 D29 -1.12833 0.00005 0.01052 -0.00006 0.01047 -1.11787 D30 0.98702 0.00005 0.01078 -0.00003 0.01075 0.99778 D31 -1.18589 0.00001 0.01104 -0.00017 0.01086 -1.17503 D32 0.89835 0.00001 0.01069 -0.00009 0.01060 0.90895 D33 3.01371 0.00001 0.01095 -0.00006 0.01089 3.02459 D34 0.85139 0.00001 0.01050 0.00011 0.01062 0.86201 D35 2.93564 0.00001 0.01016 0.00019 0.01035 2.94599 D36 -1.23219 0.00001 0.01042 0.00022 0.01064 -1.22155 D37 -0.97580 -0.00001 -0.00205 -0.00074 -0.00279 -0.97859 D38 -3.06564 -0.00000 -0.00179 -0.00083 -0.00262 -3.06826 D39 1.14600 -0.00000 -0.00184 -0.00067 -0.00251 1.14349 D40 1.14465 0.00001 -0.00245 0.00036 -0.00209 1.14255 D41 -0.94520 0.00001 -0.00219 0.00028 -0.00192 -0.94712 D42 -3.01674 0.00001 -0.00224 0.00044 -0.00181 -3.01855 D43 -3.11561 -0.00002 -0.00298 0.00033 -0.00265 -3.11826 D44 1.07773 -0.00001 -0.00272 0.00025 -0.00247 1.07526 D45 -0.99381 -0.00001 -0.00277 0.00041 -0.00236 -0.99617 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.021341 0.001800 NO RMS Displacement 0.004019 0.001200 NO Predicted change in Energy=-2.037814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041598 0.071610 -0.032454 2 6 0 0.003724 -0.061427 1.498761 3 1 0 1.044834 -0.152895 1.839780 4 6 0 -0.748823 -1.314063 2.006889 5 6 0 -2.191482 -1.475971 1.512046 6 1 0 -2.814594 -0.604727 1.745533 7 1 0 -2.658657 -2.347287 1.984327 8 1 0 -2.223458 -1.640004 0.429114 9 1 0 -0.741752 -1.278147 3.104469 10 1 0 -0.177656 -2.203427 1.722060 11 6 0 -0.580005 1.226558 2.120746 12 1 0 -0.664772 1.109534 3.206771 13 1 0 0.053444 2.098523 1.933025 14 1 0 -1.580879 1.449928 1.732595 15 6 0 0.896817 1.214585 -0.565310 16 1 0 0.473560 2.179466 -0.262521 17 1 0 0.938099 1.192432 -1.657274 18 1 0 1.920740 1.150410 -0.182257 19 35 0 0.749101 -1.625841 -0.860170 20 1 0 -0.969936 0.128918 -0.439459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537449 0.000000 3 H 2.135918 1.099350 0.000000 4 C 2.589164 1.547133 2.143232 0.000000 5 C 3.125240 2.611521 3.511649 1.533736 0.000000 6 H 3.431690 2.880797 3.886929 2.199744 1.096290 7 H 4.148474 3.542486 4.307214 2.171526 1.095671 8 H 2.876307 2.931960 3.857875 2.184069 1.095751 9 H 3.503679 2.148126 2.461203 1.098191 2.162559 10 H 2.881351 2.161233 2.390193 1.094682 2.151463 11 C 2.521222 1.544833 2.149868 2.548767 3.204845 12 H 3.474020 2.176082 2.526883 2.705661 3.447864 13 H 2.823407 2.203733 2.461794 3.506399 4.241925 14 H 2.765427 2.202236 3.078133 2.899517 2.997059 15 C 1.523722 2.585770 2.770626 3.964643 4.592612 16 H 2.163927 2.888678 3.191541 4.341565 4.859398 17 H 2.167948 3.522183 3.748424 4.749138 5.192228 18 H 2.171964 2.822998 2.560166 4.241763 5.165162 19 Br 2.016684 2.927035 3.089783 3.249771 3.781124 20 H 1.091851 2.177371 3.055102 2.848808 2.806459 6 7 8 9 10 6 H 0.000000 7 H 1.765745 0.000000 8 H 1.776007 1.763047 0.000000 9 H 2.568438 2.464204 3.079597 0.000000 10 H 3.083802 2.498968 2.484846 1.756532 0.000000 11 C 2.913379 4.136638 3.712106 2.695816 3.476440 12 H 3.113782 4.173674 4.207712 2.391111 3.662971 13 H 3.945676 5.208009 4.628458 3.661492 4.313316 14 H 2.396628 3.955227 3.414623 3.166792 3.913586 15 C 4.735447 5.641717 4.344384 4.729260 4.250807 16 H 4.753522 5.945637 4.726586 4.976816 4.855141 17 H 5.375089 6.223144 4.729815 5.621375 4.919010 18 H 5.405577 6.156203 5.033344 4.877430 4.390662 19 Br 4.531256 4.497161 3.240148 4.249930 2.803640 20 H 2.952150 3.854622 2.335556 3.819860 3.277149 11 12 13 14 15 11 C 0.000000 12 H 1.095596 0.000000 13 H 1.093993 1.765322 0.000000 14 H 1.096497 1.768705 1.769707 0.000000 15 C 3.065296 4.083893 2.781061 3.387437 0.000000 16 H 2.774526 3.804805 2.236844 2.955238 1.096277 17 H 4.071761 5.122011 3.807081 4.231166 1.092969 18 H 3.400492 4.262869 2.976597 4.002213 1.095109 19 Br 4.334577 5.101110 4.707098 4.648827 2.859507 20 H 2.812740 3.788103 3.248897 2.614601 2.163164 16 17 18 19 20 16 H 0.000000 17 H 1.770697 0.000000 18 H 1.777562 1.772857 0.000000 19 Br 3.861796 2.934920 3.088668 0.000000 20 H 2.513908 2.500946 3.076622 2.492241 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.012208 0.730765 0.383974 2 6 0 1.188531 0.386233 -0.544095 3 1 0 0.893851 0.682615 -1.560899 4 6 0 1.533451 -1.121069 -0.595975 5 6 0 1.823307 -1.789208 0.753810 6 1 0 2.629190 -1.289501 1.303988 7 1 0 2.127939 -2.830884 0.603459 8 1 0 0.931046 -1.802490 1.389707 9 1 0 2.405113 -1.235581 -1.254089 10 1 0 0.707355 -1.651350 -1.080430 11 6 0 2.425452 1.225082 -0.153113 12 1 0 3.281359 0.936600 -0.773220 13 1 0 2.259951 2.296454 -0.300055 14 1 0 2.708707 1.070606 0.894842 15 6 0 -0.442842 2.184441 0.345442 16 1 0 0.348381 2.840865 0.726097 17 1 0 -1.329926 2.330367 0.967028 18 1 0 -0.686176 2.492693 -0.676827 19 35 0 -1.592726 -0.398929 -0.079699 20 1 0 0.227997 0.424650 1.409580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2265586 1.1704913 0.8533508 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 535.1765261702 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000087 -0.000139 -0.000468 Ang= -0.06 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19068558 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0065 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 0.000013135 -0.000052106 -0.000016779 2 6 -0.000022030 0.000114861 0.000094226 3 1 -0.000029885 -0.000000058 -0.000018900 4 6 0.000008980 0.000006069 -0.000011593 5 6 -0.000018327 0.000011270 -0.000010951 6 1 -0.000016017 0.000006432 0.000003047 7 1 -0.000003346 0.000006550 0.000009232 8 1 0.000030936 -0.000007547 0.000009578 9 1 0.000007162 0.000007477 -0.000003514 10 1 0.000007671 -0.000003039 -0.000012193 11 6 0.000093691 -0.000147150 -0.000107334 12 1 -0.000028996 0.000014535 0.000016449 13 1 -0.000007791 -0.000007611 0.000017151 14 1 -0.000022219 0.000010451 0.000012507 15 6 0.000001158 0.000003110 -0.000006121 16 1 -0.000004307 0.000004419 -0.000002745 17 1 -0.000002113 -0.000001202 0.000005093 18 1 -0.000002691 -0.000003444 0.000003026 19 35 -0.000010085 0.000020847 0.000013716 20 1 0.000005075 0.000016136 0.000006105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147150 RMS 0.000035437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147493 RMS 0.000018272 Search for a local minimum. Step number 15 out of a maximum of 110 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 10 11 12 13 14 15 DE= -1.78D-06 DEPred=-2.04D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 1.5371D+00 1.0530D-01 Trust test= 8.73D-01 RLast= 3.51D-02 DXMaxT set to 9.14D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00182 0.00233 0.00249 0.00341 0.00492 Eigenvalues --- 0.03186 0.03220 0.04601 0.04705 0.04861 Eigenvalues --- 0.05108 0.05244 0.05466 0.05518 0.05540 Eigenvalues --- 0.07863 0.08900 0.09206 0.09407 0.10328 Eigenvalues --- 0.12579 0.13052 0.14334 0.15967 0.15998 Eigenvalues --- 0.16004 0.16029 0.16052 0.16063 0.16120 Eigenvalues --- 0.16415 0.17807 0.18189 0.21126 0.22252 Eigenvalues --- 0.25514 0.27028 0.27968 0.28412 0.29226 Eigenvalues --- 0.30793 0.34501 0.34765 0.34790 0.34809 Eigenvalues --- 0.34813 0.34815 0.34819 0.34841 0.34855 Eigenvalues --- 0.34886 0.34978 0.35183 0.61932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.19380943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03184 0.20479 -0.18445 -0.13723 0.07742 RFO-DIIS coefs: 0.11378 -0.09626 -0.03493 0.02079 0.00426 Iteration 1 RMS(Cart)= 0.00067569 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90536 -0.00000 -0.00003 0.00010 0.00006 2.90542 R2 2.87942 -0.00000 0.00000 0.00005 0.00005 2.87947 R3 3.81098 -0.00003 -0.00054 0.00012 -0.00042 3.81056 R4 2.06330 -0.00001 -0.00001 0.00001 -0.00001 2.06329 R5 2.07747 -0.00003 0.00003 -0.00009 -0.00006 2.07741 R6 2.92366 -0.00004 -0.00008 0.00001 -0.00008 2.92358 R7 2.91931 -0.00015 -0.00013 -0.00024 -0.00037 2.91894 R8 2.89834 0.00000 0.00001 0.00003 0.00004 2.89839 R9 2.07528 -0.00000 -0.00001 -0.00001 -0.00003 2.07525 R10 2.06865 0.00001 0.00003 -0.00000 0.00003 2.06868 R11 2.07169 0.00001 0.00002 0.00000 0.00002 2.07171 R12 2.07052 0.00000 0.00001 -0.00001 -0.00000 2.07051 R13 2.07067 -0.00001 -0.00001 -0.00001 -0.00002 2.07065 R14 2.07038 0.00002 0.00002 0.00005 0.00007 2.07044 R15 2.06735 -0.00001 -0.00002 -0.00001 -0.00002 2.06732 R16 2.07208 0.00002 0.00002 0.00005 0.00007 2.07214 R17 2.07166 0.00001 -0.00001 0.00001 0.00001 2.07167 R18 2.06541 -0.00001 0.00002 -0.00003 -0.00001 2.06540 R19 2.06946 -0.00000 -0.00002 0.00003 0.00001 2.06946 A1 2.01199 0.00001 -0.00017 0.00009 -0.00007 2.01192 A2 1.92259 -0.00000 0.00018 -0.00004 0.00014 1.92273 A3 1.93155 -0.00000 -0.00007 -0.00010 -0.00016 1.93138 A4 1.86601 0.00000 0.00016 0.00004 0.00020 1.86621 A5 1.92864 -0.00001 -0.00020 -0.00003 -0.00022 1.92841 A6 1.78872 0.00000 0.00013 0.00004 0.00017 1.78889 A7 1.86797 -0.00000 0.00004 0.00003 0.00008 1.86804 A8 1.99231 -0.00000 0.00003 -0.00011 -0.00008 1.99223 A9 1.91575 0.00001 -0.00005 -0.00008 -0.00013 1.91562 A10 1.86649 0.00000 0.00012 -0.00012 0.00000 1.86649 A11 1.87792 0.00001 0.00001 0.00007 0.00008 1.87800 A12 1.93800 -0.00001 -0.00014 0.00021 0.00007 1.93807 A13 2.02310 -0.00001 -0.00009 0.00005 -0.00003 2.02306 A14 1.87406 -0.00001 0.00001 -0.00011 -0.00010 1.87396 A15 1.89499 0.00000 -0.00003 0.00001 -0.00001 1.89498 A16 1.90919 0.00001 0.00017 -0.00004 0.00013 1.90932 A17 1.89765 0.00000 -0.00003 0.00000 -0.00002 1.89763 A18 1.85799 0.00000 -0.00004 0.00008 0.00004 1.85802 A19 1.96278 0.00002 0.00009 0.00007 0.00016 1.96294 A20 1.92404 0.00000 0.00018 -0.00015 0.00003 1.92406 A21 1.94133 -0.00004 -0.00030 -0.00001 -0.00031 1.94103 A22 1.87322 -0.00001 -0.00010 0.00002 -0.00007 1.87315 A23 1.88901 0.00002 0.00007 0.00006 0.00013 1.88914 A24 1.86974 0.00002 0.00006 0.00000 0.00006 1.86980 A25 1.91695 0.00003 -0.00004 0.00019 0.00016 1.91711 A26 1.95698 0.00001 0.00001 -0.00002 -0.00000 1.95697 A27 1.95220 0.00002 -0.00012 0.00020 0.00007 1.95228 A28 1.87552 -0.00002 0.00010 -0.00013 -0.00002 1.87549 A29 1.87762 -0.00003 -0.00003 -0.00019 -0.00021 1.87741 A30 1.88117 -0.00001 0.00007 -0.00008 -0.00000 1.88117 A31 1.92509 0.00000 0.00001 -0.00006 -0.00005 1.92504 A32 1.93412 -0.00000 0.00008 -0.00009 -0.00001 1.93411 A33 1.93746 -0.00001 -0.00013 0.00013 -0.00000 1.93746 A34 1.88427 -0.00000 0.00001 -0.00002 -0.00001 1.88426 A35 1.89226 0.00000 0.00003 0.00002 0.00005 1.89231 A36 1.88910 0.00000 0.00000 0.00002 0.00002 1.88913 D1 -0.97431 -0.00001 -0.00053 -0.00014 -0.00067 -0.97498 D2 -3.03588 -0.00001 -0.00073 0.00005 -0.00068 -3.03656 D3 1.05878 0.00000 -0.00052 -0.00009 -0.00061 1.05817 D4 1.13876 -0.00000 -0.00029 -0.00006 -0.00035 1.13840 D5 -0.92281 -0.00000 -0.00049 0.00013 -0.00036 -0.92317 D6 -3.11134 0.00001 -0.00028 -0.00001 -0.00029 -3.11163 D7 3.10435 0.00000 -0.00007 -0.00009 -0.00016 3.10419 D8 1.04279 0.00000 -0.00027 0.00010 -0.00017 1.04261 D9 -1.14574 0.00001 -0.00006 -0.00004 -0.00010 -1.14584 D10 -1.13686 0.00000 -0.00023 -0.00006 -0.00029 -1.13715 D11 3.06071 0.00000 -0.00030 0.00006 -0.00024 3.06047 D12 0.96092 0.00000 -0.00027 0.00001 -0.00026 0.96065 D13 3.00283 -0.00000 -0.00048 -0.00009 -0.00057 3.00226 D14 0.91721 0.00000 -0.00055 0.00003 -0.00052 0.91669 D15 -1.18259 -0.00000 -0.00052 -0.00002 -0.00054 -1.18313 D16 1.06915 -0.00000 -0.00062 -0.00014 -0.00077 1.06838 D17 -1.01647 -0.00000 -0.00069 -0.00002 -0.00071 -1.01719 D18 -3.11627 -0.00000 -0.00066 -0.00007 -0.00074 -3.11700 D19 -0.96425 0.00000 -0.00063 -0.00007 -0.00070 -0.96495 D20 -3.10403 -0.00000 -0.00080 0.00003 -0.00077 -3.10480 D21 1.17682 -0.00000 -0.00074 -0.00002 -0.00076 1.17606 D22 -3.02666 0.00000 -0.00078 0.00003 -0.00075 -3.02741 D23 1.11674 0.00000 -0.00095 0.00013 -0.00082 1.11592 D24 -0.88559 0.00000 -0.00089 0.00008 -0.00081 -0.88640 D25 1.21248 -0.00000 -0.00080 -0.00009 -0.00089 1.21160 D26 -0.92730 -0.00000 -0.00097 0.00001 -0.00096 -0.92826 D27 -2.92963 -0.00000 -0.00091 -0.00004 -0.00094 -2.93058 D28 3.08134 -0.00001 -0.00073 -0.00001 -0.00074 3.08060 D29 -1.11787 -0.00001 -0.00062 -0.00006 -0.00067 -1.11854 D30 0.99778 -0.00000 -0.00060 -0.00003 -0.00063 0.99715 D31 -1.17503 -0.00001 -0.00070 0.00002 -0.00068 -1.17571 D32 0.90895 -0.00000 -0.00058 -0.00002 -0.00061 0.90834 D33 3.02459 0.00000 -0.00057 0.00001 -0.00056 3.02403 D34 0.86201 -0.00001 -0.00062 0.00003 -0.00059 0.86142 D35 2.94599 -0.00000 -0.00050 -0.00001 -0.00052 2.94547 D36 -1.22155 0.00000 -0.00049 0.00002 -0.00047 -1.22202 D37 -0.97859 0.00001 0.00096 0.00003 0.00099 -0.97761 D38 -3.06826 0.00000 0.00090 0.00005 0.00095 -3.06731 D39 1.14349 0.00001 0.00090 0.00015 0.00105 1.14454 D40 1.14255 -0.00000 0.00104 -0.00010 0.00093 1.14349 D41 -0.94712 -0.00001 0.00098 -0.00008 0.00090 -0.94622 D42 -3.01855 0.00000 0.00098 0.00002 0.00100 -3.01754 D43 -3.11826 0.00001 0.00106 -0.00003 0.00104 -3.11722 D44 1.07526 0.00000 0.00101 -0.00000 0.00100 1.07626 D45 -0.99617 0.00001 0.00101 0.00009 0.00110 -0.99507 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002144 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-7.291073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041938 0.071290 -0.032478 2 6 0 0.003905 -0.061690 1.498772 3 1 0 1.044920 -0.153185 1.839968 4 6 0 -0.748752 -1.314274 2.006739 5 6 0 -2.191682 -1.475559 1.512414 6 1 0 -2.814329 -0.603872 1.745542 7 1 0 -2.659267 -2.346343 1.985267 8 1 0 -2.223749 -1.640207 0.429590 9 1 0 -0.741084 -1.278716 3.104313 10 1 0 -0.177965 -2.203701 1.721275 11 6 0 -0.579879 1.226219 2.120375 12 1 0 -0.665590 1.109244 3.206368 13 1 0 0.053916 2.098032 1.933190 14 1 0 -1.580473 1.449921 1.731593 15 6 0 0.896560 1.214828 -0.565164 16 1 0 0.472426 2.179423 -0.262679 17 1 0 0.938269 1.192555 -1.657103 18 1 0 1.920378 1.151447 -0.181692 19 35 0 0.749983 -1.625675 -0.860186 20 1 0 -0.969620 0.128438 -0.439436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537483 0.000000 3 H 2.135981 1.099318 0.000000 4 C 2.589090 1.547091 2.143175 0.000000 5 C 3.125459 2.611477 3.511632 1.533760 0.000000 6 H 3.431539 2.880504 3.886623 2.199888 1.096301 7 H 4.148825 3.542428 4.307210 2.171565 1.095669 8 H 2.876816 2.932117 3.858057 2.183861 1.095740 9 H 3.503583 2.148004 2.460731 1.098176 2.162666 10 H 2.880901 2.161202 2.390429 1.094700 2.151482 11 C 2.520971 1.544637 2.149733 2.548634 3.204236 12 H 3.473913 2.176051 2.527176 2.705452 3.446686 13 H 2.823416 2.203547 2.461454 3.506211 4.241499 14 H 2.764921 2.202142 3.078048 2.899697 2.996673 15 C 1.523750 2.585762 2.770944 3.964606 4.592576 16 H 2.163917 2.888738 3.192168 4.341366 4.858737 17 H 2.167960 3.522174 3.748586 4.749102 5.192424 18 H 2.171990 2.822859 2.560391 4.241847 5.165288 19 Br 2.016462 2.927005 3.089668 3.249990 3.782216 20 H 1.091847 2.177280 3.055056 2.848504 2.806414 6 7 8 9 10 6 H 0.000000 7 H 1.765706 0.000000 8 H 1.776092 1.763075 0.000000 9 H 2.569050 2.464045 3.079467 0.000000 10 H 3.083903 2.499380 2.484192 1.756558 0.000000 11 C 2.912473 4.135856 3.711800 2.696074 3.476372 12 H 3.112212 4.172160 4.206880 2.391332 3.663180 13 H 3.944911 5.207354 4.628499 3.661417 4.313187 14 H 2.395968 3.954715 3.414368 3.167711 3.913577 15 C 4.734737 5.641856 4.344778 4.729133 4.250735 16 H 4.752099 5.945025 4.726327 4.976742 4.854982 17 H 5.374675 6.223578 4.730454 5.621253 4.918737 18 H 5.404890 6.156573 5.033964 4.877182 4.391052 19 Br 4.531911 4.498772 3.241422 4.249813 2.803416 20 H 2.951840 3.854689 2.335840 3.819747 3.276318 11 12 13 14 15 11 C 0.000000 12 H 1.095632 0.000000 13 H 1.093980 1.765325 0.000000 14 H 1.096532 1.768624 1.769721 0.000000 15 C 3.064657 4.083616 2.780625 3.386157 0.000000 16 H 2.773967 3.804557 2.236877 2.953589 1.096280 17 H 4.071271 5.121782 3.806859 4.230078 1.092962 18 H 3.399469 4.262390 2.975304 4.000713 1.095113 19 Br 4.334233 5.101028 4.706745 4.648401 2.859542 20 H 2.812411 3.787651 3.249043 2.613968 2.163026 16 17 18 19 20 16 H 0.000000 17 H 1.770687 0.000000 18 H 1.777599 1.772869 0.000000 19 Br 3.861712 2.934783 3.089107 0.000000 20 H 2.513420 2.501020 3.076535 2.492183 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.011916 0.730487 0.383817 2 6 0 1.188283 0.386220 -0.544351 3 1 0 0.893453 0.682276 -1.561172 4 6 0 1.533664 -1.120944 -0.595912 5 6 0 1.824815 -1.788420 0.753950 6 1 0 2.630281 -1.287718 1.303858 7 1 0 2.130621 -2.829774 0.603770 8 1 0 0.932615 -1.802533 1.389894 9 1 0 2.404787 -1.235318 -1.254741 10 1 0 0.707319 -1.651702 -1.079458 11 6 0 2.424700 1.225514 -0.153503 12 1 0 3.281044 0.936911 -0.773014 13 1 0 2.258984 2.296739 -0.301175 14 1 0 2.707717 1.071779 0.894661 15 6 0 -0.443014 2.184240 0.345682 16 1 0 0.348172 2.840415 0.726849 17 1 0 -1.330251 2.330003 0.967075 18 1 0 -0.686021 2.492885 -0.676549 19 35 0 -1.592827 -0.399171 -0.079642 20 1 0 0.228032 0.424423 1.409365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2268352 1.1703198 0.8533217 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 535.1794135621 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000038 -0.000052 -0.000127 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=61475010. 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) = -2808.19068567 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0065 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 -0.000007214 0.000009060 0.000000125 2 6 -0.000015461 0.000061890 0.000031241 3 1 -0.000008582 -0.000003021 -0.000018123 4 6 0.000004351 0.000002362 -0.000000231 5 6 0.000006041 -0.000001686 -0.000005493 6 1 -0.000000743 0.000003232 -0.000002747 7 1 0.000000793 -0.000000623 0.000003216 8 1 0.000002449 0.000000038 -0.000000460 9 1 -0.000002562 0.000002790 0.000006342 10 1 0.000000258 0.000001860 -0.000000422 11 6 0.000030463 -0.000076900 -0.000035804 12 1 -0.000014574 0.000010571 -0.000000204 13 1 -0.000006255 0.000000737 0.000017134 14 1 0.000000295 0.000008175 0.000008426 15 6 0.000006237 -0.000011398 -0.000002572 16 1 0.000003269 0.000000632 -0.000003043 17 1 -0.000000676 -0.000001175 0.000000189 18 1 -0.000001147 -0.000000196 -0.000000146 19 35 0.000004084 -0.000005690 0.000003699 20 1 -0.000001027 -0.000000657 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076900 RMS 0.000015792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057372 RMS 0.000009040 Search for a local minimum. Step number 16 out of a maximum of 110 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 10 11 12 13 14 15 16 DE= -9.22D-08 DEPred=-7.29D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.87D-03 DXMaxT set to 9.14D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00233 0.00255 0.00383 0.00490 Eigenvalues --- 0.03061 0.03419 0.04593 0.04726 0.04875 Eigenvalues --- 0.05106 0.05245 0.05461 0.05526 0.05539 Eigenvalues --- 0.07883 0.08909 0.09187 0.09290 0.10352 Eigenvalues --- 0.12215 0.12803 0.14093 0.15304 0.15923 Eigenvalues --- 0.15999 0.16007 0.16042 0.16074 0.16127 Eigenvalues --- 0.16196 0.17315 0.18089 0.21280 0.22233 Eigenvalues --- 0.25834 0.27367 0.27827 0.28442 0.29460 Eigenvalues --- 0.31089 0.34495 0.34726 0.34797 0.34803 Eigenvalues --- 0.34811 0.34816 0.34843 0.34854 0.34897 Eigenvalues --- 0.34899 0.34972 0.35145 0.49239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.10156431D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11253 -0.21000 0.04356 0.07755 -0.03345 RFO-DIIS coefs: 0.01544 0.00032 -0.01347 0.00753 0.00000 Iteration 1 RMS(Cart)= 0.00056897 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90542 0.00000 -0.00004 0.00008 0.00004 2.90546 R2 2.87947 -0.00000 -0.00003 0.00003 -0.00000 2.87947 R3 3.81056 0.00000 0.00002 -0.00008 -0.00006 3.81050 R4 2.06329 0.00000 -0.00000 0.00001 0.00000 2.06330 R5 2.07741 -0.00001 0.00002 -0.00005 -0.00003 2.07738 R6 2.92358 -0.00001 -0.00010 0.00010 0.00000 2.92358 R7 2.91894 -0.00006 0.00006 -0.00020 -0.00014 2.91880 R8 2.89839 -0.00001 -0.00002 0.00002 -0.00000 2.89838 R9 2.07525 0.00001 0.00001 -0.00000 0.00001 2.07526 R10 2.06868 -0.00000 0.00000 -0.00001 -0.00000 2.06868 R11 2.07171 0.00000 0.00002 -0.00002 0.00001 2.07171 R12 2.07051 0.00000 0.00000 0.00000 0.00000 2.07052 R13 2.07065 0.00000 -0.00000 -0.00001 -0.00001 2.07064 R14 2.07044 0.00000 0.00000 0.00001 0.00001 2.07046 R15 2.06732 -0.00001 -0.00001 0.00001 -0.00000 2.06732 R16 2.07214 -0.00000 0.00001 0.00000 0.00001 2.07215 R17 2.07167 -0.00000 0.00002 -0.00001 0.00000 2.07167 R18 2.06540 -0.00000 -0.00000 0.00000 0.00000 2.06540 R19 2.06946 -0.00000 -0.00001 0.00001 -0.00000 2.06946 A1 2.01192 0.00002 -0.00005 0.00003 -0.00002 2.01190 A2 1.92273 -0.00001 0.00001 -0.00001 0.00000 1.92273 A3 1.93138 -0.00001 0.00001 -0.00001 -0.00001 1.93137 A4 1.86621 -0.00001 0.00002 -0.00006 -0.00004 1.86617 A5 1.92841 -0.00000 0.00000 0.00002 0.00002 1.92844 A6 1.78889 0.00000 0.00002 0.00003 0.00005 1.78894 A7 1.86804 -0.00001 -0.00006 -0.00001 -0.00007 1.86797 A8 1.99223 -0.00001 -0.00002 -0.00000 -0.00003 1.99220 A9 1.91562 0.00003 0.00003 -0.00000 0.00003 1.91565 A10 1.86649 0.00001 0.00001 -0.00001 -0.00000 1.86649 A11 1.87800 0.00000 0.00011 -0.00002 0.00009 1.87809 A12 1.93807 -0.00002 -0.00006 0.00004 -0.00002 1.93805 A13 2.02306 -0.00001 -0.00011 0.00006 -0.00005 2.02301 A14 1.87396 0.00000 -0.00001 0.00002 0.00000 1.87397 A15 1.89498 0.00000 -0.00001 0.00004 0.00002 1.89500 A16 1.90932 0.00000 0.00004 0.00001 0.00005 1.90937 A17 1.89763 -0.00000 0.00005 -0.00009 -0.00004 1.89759 A18 1.85802 0.00000 0.00006 -0.00003 0.00002 1.85805 A19 1.96294 0.00000 0.00001 -0.00002 -0.00000 1.96294 A20 1.92406 -0.00000 0.00001 0.00002 0.00002 1.92409 A21 1.94103 -0.00000 -0.00006 -0.00002 -0.00008 1.94094 A22 1.87315 0.00000 0.00001 -0.00001 0.00000 1.87315 A23 1.88914 0.00000 0.00001 0.00001 0.00002 1.88917 A24 1.86980 0.00000 0.00002 0.00002 0.00004 1.86984 A25 1.91711 0.00001 0.00010 0.00003 0.00013 1.91724 A26 1.95697 0.00001 0.00003 0.00005 0.00008 1.95705 A27 1.95228 0.00001 0.00006 0.00002 0.00008 1.95236 A28 1.87549 -0.00001 -0.00005 -0.00004 -0.00009 1.87540 A29 1.87741 -0.00002 -0.00009 -0.00007 -0.00016 1.87725 A30 1.88117 -0.00001 -0.00006 -0.00000 -0.00006 1.88111 A31 1.92504 0.00001 0.00003 -0.00003 -0.00000 1.92504 A32 1.93411 -0.00000 0.00001 -0.00001 -0.00000 1.93411 A33 1.93746 -0.00000 -0.00006 0.00005 -0.00000 1.93746 A34 1.88426 -0.00000 0.00001 -0.00001 0.00000 1.88426 A35 1.89231 -0.00000 -0.00000 -0.00000 -0.00000 1.89231 A36 1.88913 0.00000 0.00001 -0.00000 0.00001 1.88914 D1 -0.97498 0.00000 0.00031 0.00004 0.00035 -0.97464 D2 -3.03656 0.00001 0.00036 0.00005 0.00041 -3.03615 D3 1.05817 0.00001 0.00043 0.00001 0.00043 1.05861 D4 1.13840 -0.00000 0.00031 -0.00003 0.00028 1.13868 D5 -0.92317 0.00000 0.00036 -0.00001 0.00035 -0.92283 D6 -3.11163 0.00001 0.00043 -0.00006 0.00037 -3.11126 D7 3.10419 -0.00001 0.00035 -0.00001 0.00034 3.10453 D8 1.04261 -0.00000 0.00039 0.00001 0.00040 1.04302 D9 -1.14584 0.00001 0.00046 -0.00004 0.00043 -1.14541 D10 -1.13715 -0.00001 0.00029 -0.00002 0.00026 -1.13688 D11 3.06047 -0.00000 0.00025 0.00001 0.00027 3.06073 D12 0.96065 -0.00000 0.00027 -0.00001 0.00026 0.96091 D13 3.00226 0.00000 0.00029 0.00002 0.00030 3.00256 D14 0.91669 0.00000 0.00025 0.00005 0.00031 0.91699 D15 -1.18313 0.00000 0.00027 0.00003 0.00030 -1.18283 D16 1.06838 0.00000 0.00025 0.00000 0.00025 1.06864 D17 -1.01719 0.00000 0.00022 0.00004 0.00025 -1.01693 D18 -3.11700 0.00000 0.00023 0.00001 0.00024 -3.11676 D19 -0.96495 -0.00000 0.00039 0.00003 0.00042 -0.96454 D20 -3.10480 -0.00001 0.00042 -0.00003 0.00039 -3.10442 D21 1.17606 -0.00001 0.00036 -0.00002 0.00035 1.17641 D22 -3.02741 0.00001 0.00047 0.00005 0.00052 -3.02689 D23 1.11592 0.00001 0.00050 -0.00001 0.00049 1.11641 D24 -0.88640 0.00000 0.00045 0.00000 0.00045 -0.88595 D25 1.21160 0.00001 0.00036 0.00006 0.00042 1.21202 D26 -0.92826 0.00001 0.00039 -0.00000 0.00039 -0.92787 D27 -2.93058 0.00001 0.00034 0.00001 0.00035 -2.93023 D28 3.08060 -0.00001 -0.00128 -0.00000 -0.00128 3.07932 D29 -1.11854 -0.00001 -0.00126 0.00000 -0.00125 -1.11979 D30 0.99715 -0.00000 -0.00127 0.00005 -0.00122 0.99593 D31 -1.17571 -0.00000 -0.00127 -0.00003 -0.00130 -1.17701 D32 0.90834 -0.00000 -0.00125 -0.00003 -0.00127 0.90707 D33 3.02403 0.00000 -0.00126 0.00002 -0.00124 3.02279 D34 0.86142 -0.00000 -0.00123 -0.00003 -0.00125 0.86017 D35 2.94547 -0.00000 -0.00121 -0.00002 -0.00123 2.94424 D36 -1.22202 0.00000 -0.00122 0.00002 -0.00119 -1.22322 D37 -0.97761 0.00000 0.00048 -0.00001 0.00047 -0.97714 D38 -3.06731 0.00000 0.00045 0.00000 0.00045 -3.06686 D39 1.14454 -0.00000 0.00045 -0.00002 0.00043 1.14498 D40 1.14349 0.00000 0.00042 0.00006 0.00047 1.14396 D41 -0.94622 -0.00000 0.00038 0.00007 0.00046 -0.94576 D42 -3.01754 -0.00000 0.00039 0.00005 0.00044 -3.01711 D43 -3.11722 0.00000 0.00054 -0.00003 0.00050 -3.11672 D44 1.07626 0.00000 0.00050 -0.00002 0.00049 1.07675 D45 -0.99507 0.00000 0.00051 -0.00004 0.00047 -0.99460 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002222 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-4.485664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041653 0.071448 -0.032458 2 6 0 0.003871 -0.061530 1.498817 3 1 0 1.044953 -0.153009 1.839762 4 6 0 -0.748624 -1.314176 2.006870 5 6 0 -2.191417 -1.475786 1.512256 6 1 0 -2.814142 -0.603966 1.744691 7 1 0 -2.659131 -2.346299 1.985486 8 1 0 -2.223102 -1.641051 0.429519 9 1 0 -0.741150 -1.278433 3.104444 10 1 0 -0.177651 -2.203552 1.721628 11 6 0 -0.579903 1.226250 2.120518 12 1 0 -0.666695 1.108896 3.206390 13 1 0 0.054359 2.097943 1.934366 14 1 0 -1.580086 1.450612 1.731046 15 6 0 0.896565 1.214709 -0.565273 16 1 0 0.472958 2.179434 -0.262462 17 1 0 0.937849 1.192605 -1.657231 18 1 0 1.920495 1.150824 -0.182192 19 35 0 0.749070 -1.625676 -0.860297 20 1 0 -0.969971 0.128933 -0.439211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537502 0.000000 3 H 2.135931 1.099302 0.000000 4 C 2.589083 1.547091 2.143164 0.000000 5 C 3.125169 2.611435 3.511566 1.533758 0.000000 6 H 3.430744 2.880258 3.886517 2.199887 1.096304 7 H 4.148715 3.542400 4.307202 2.171583 1.095671 8 H 2.876663 2.932183 3.857880 2.183797 1.095735 9 H 3.503585 2.148010 2.460927 1.098181 2.162703 10 H 2.881066 2.161217 2.390281 1.094698 2.151450 11 C 2.520953 1.544565 2.149729 2.548558 3.204366 12 H 3.473931 2.176089 2.527809 2.704966 3.446078 13 H 2.824046 2.203537 2.461100 3.506080 4.241843 14 H 2.764430 2.202140 3.078027 2.900252 2.997566 15 C 1.523749 2.585760 2.770716 3.964571 4.592442 16 H 2.163916 2.888609 3.191679 4.341364 4.858925 17 H 2.167960 3.522188 3.748482 4.749082 5.192136 18 H 2.171985 2.822949 2.560245 4.241747 5.165081 19 Br 2.016429 2.926994 3.089760 3.249733 3.781262 20 H 1.091850 2.177291 3.055017 2.848662 2.806293 6 7 8 9 10 6 H 0.000000 7 H 1.765711 0.000000 8 H 1.776106 1.763102 0.000000 9 H 2.569267 2.463951 3.079431 0.000000 10 H 3.083877 2.499548 2.483913 1.756575 0.000000 11 C 2.912518 4.135762 3.712277 2.695839 3.476272 12 H 3.111590 4.171185 4.206617 2.390665 3.662786 13 H 3.945198 5.207391 4.629413 3.660851 4.312998 14 H 2.396742 3.955453 3.415527 3.168237 3.914056 15 C 4.734222 5.641819 4.344801 4.729132 4.250690 16 H 4.751947 5.945209 4.726910 4.976641 4.854943 17 H 5.373842 6.223463 4.730301 5.621265 4.918833 18 H 5.404531 6.156433 5.033702 4.877255 4.390739 19 Br 4.530599 4.498179 3.240010 4.249765 2.803407 20 H 2.950854 3.854762 2.336209 3.819755 3.276810 11 12 13 14 15 11 C 0.000000 12 H 1.095638 0.000000 13 H 1.093979 1.765270 0.000000 14 H 1.096537 1.768529 1.769685 0.000000 15 C 3.064892 4.084167 2.781656 3.385636 0.000000 16 H 2.774107 3.804970 2.237838 2.953005 1.096281 17 H 4.071375 5.122147 3.807855 4.229301 1.092962 18 H 3.400022 4.263543 2.976460 4.000552 1.095110 19 Br 4.334156 5.101002 4.707240 4.647964 2.859472 20 H 2.812201 3.787178 3.249634 2.613253 2.163043 16 17 18 19 20 16 H 0.000000 17 H 1.770689 0.000000 18 H 1.777596 1.772873 0.000000 19 Br 3.861672 2.934868 3.088854 0.000000 20 H 2.513531 2.500949 3.076542 2.492201 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.012044 0.730623 0.383806 2 6 0 1.188475 0.386236 -0.544268 3 1 0 0.893766 0.682501 -1.561046 4 6 0 1.533476 -1.121008 -0.596019 5 6 0 1.823690 -1.788836 0.753868 6 1 0 2.628666 -1.288176 1.304537 7 1 0 2.129748 -2.830112 0.603645 8 1 0 0.930971 -1.803189 1.389072 9 1 0 2.404913 -1.235461 -1.254425 10 1 0 0.707234 -1.651449 -1.080086 11 6 0 2.425011 1.225087 -0.153130 12 1 0 3.281779 0.935552 -0.771630 13 1 0 2.260121 2.296302 -0.301786 14 1 0 2.707185 1.072076 0.895373 15 6 0 -0.442876 2.184372 0.345427 16 1 0 0.348395 2.840624 0.726287 17 1 0 -1.329988 2.330288 0.966963 18 1 0 -0.686072 2.492784 -0.676827 19 35 0 -1.592679 -0.399008 -0.079645 20 1 0 0.228121 0.424693 1.409405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2267911 1.1705481 0.8534190 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 535.1969274624 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000007 0.000048 0.000084 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=61475010. 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) = -2808.19068574 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0065 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 -0.000001697 0.000015696 0.000007977 2 6 -0.000010630 0.000027628 0.000012835 3 1 -0.000002284 -0.000001913 -0.000004708 4 6 -0.000000005 -0.000002175 -0.000000599 5 6 0.000004552 0.000001218 -0.000000063 6 1 -0.000001099 0.000002723 -0.000001733 7 1 0.000001653 -0.000000584 0.000000239 8 1 -0.000001711 0.000000354 -0.000001033 9 1 -0.000002166 0.000001899 0.000002064 10 1 0.000001796 0.000001381 0.000001701 11 6 0.000007447 -0.000030891 -0.000015237 12 1 -0.000001662 0.000002026 -0.000002281 13 1 -0.000000190 0.000002282 0.000001733 14 1 -0.000000746 0.000000644 0.000001045 15 6 -0.000000869 -0.000005946 0.000001986 16 1 0.000001542 0.000002186 0.000000350 17 1 0.000000748 -0.000001279 -0.000000214 18 1 -0.000000872 -0.000000523 0.000000268 19 35 0.000005734 -0.000012026 -0.000003216 20 1 0.000000457 -0.000002700 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030891 RMS 0.000007028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030942 RMS 0.000003812 Search for a local minimum. Step number 17 out of a maximum of 110 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 10 11 12 13 14 15 16 17 DE= -6.38D-08 DEPred=-4.49D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.44D-03 DXMaxT set to 9.14D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00191 0.00220 0.00277 0.00394 0.00491 Eigenvalues --- 0.03185 0.03270 0.04542 0.04734 0.04871 Eigenvalues --- 0.05016 0.05247 0.05459 0.05532 0.05537 Eigenvalues --- 0.07907 0.08908 0.09058 0.09304 0.10341 Eigenvalues --- 0.12356 0.13038 0.13442 0.15527 0.15865 Eigenvalues --- 0.16001 0.16009 0.16054 0.16080 0.16119 Eigenvalues --- 0.16203 0.17006 0.18075 0.21393 0.22204 Eigenvalues --- 0.25923 0.27566 0.27933 0.28491 0.29475 Eigenvalues --- 0.31287 0.34473 0.34708 0.34761 0.34805 Eigenvalues --- 0.34812 0.34818 0.34841 0.34872 0.34901 Eigenvalues --- 0.34919 0.34973 0.35103 0.44066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.26373547D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86426 0.12420 -0.01899 0.01322 0.01732 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009264 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90546 -0.00000 -0.00004 0.00003 -0.00002 2.90544 R2 2.87947 -0.00000 -0.00002 0.00000 -0.00002 2.87945 R3 3.81050 0.00001 0.00017 -0.00008 0.00009 3.81058 R4 2.06330 0.00000 -0.00001 0.00001 -0.00000 2.06330 R5 2.07738 -0.00000 0.00001 -0.00001 -0.00000 2.07738 R6 2.92358 -0.00001 -0.00001 0.00000 -0.00001 2.92357 R7 2.91880 -0.00003 0.00008 -0.00014 -0.00007 2.91874 R8 2.89838 -0.00000 0.00001 -0.00001 -0.00000 2.89838 R9 2.07526 0.00000 -0.00000 0.00000 0.00000 2.07526 R10 2.06868 -0.00000 -0.00000 0.00000 0.00000 2.06868 R11 2.07171 0.00000 0.00001 0.00000 0.00001 2.07172 R12 2.07052 -0.00000 -0.00000 0.00000 -0.00000 2.07052 R13 2.07064 0.00000 -0.00000 0.00000 -0.00000 2.07064 R14 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07045 R15 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R16 2.07215 -0.00000 0.00000 -0.00000 0.00000 2.07216 R17 2.07167 0.00000 0.00001 -0.00000 0.00001 2.07168 R18 2.06540 0.00000 -0.00000 0.00000 -0.00000 2.06540 R19 2.06946 -0.00000 -0.00000 -0.00000 -0.00000 2.06945 A1 2.01190 0.00000 0.00003 -0.00003 0.00000 2.01190 A2 1.92273 -0.00000 -0.00002 0.00002 -0.00001 1.92272 A3 1.93137 -0.00000 0.00003 -0.00002 0.00001 1.93138 A4 1.86617 0.00000 -0.00003 0.00001 -0.00002 1.86615 A5 1.92844 0.00000 0.00004 -0.00002 0.00002 1.92846 A6 1.78894 -0.00000 -0.00006 0.00004 -0.00002 1.78892 A7 1.86797 -0.00000 -0.00001 -0.00002 -0.00003 1.86794 A8 1.99220 0.00000 -0.00000 0.00000 -0.00000 1.99220 A9 1.91565 0.00000 -0.00001 0.00002 0.00001 1.91565 A10 1.86649 0.00000 0.00001 -0.00001 -0.00000 1.86649 A11 1.87809 0.00000 0.00000 0.00004 0.00004 1.87814 A12 1.93805 -0.00000 0.00001 -0.00003 -0.00002 1.93803 A13 2.02301 -0.00001 -0.00002 -0.00001 -0.00003 2.02298 A14 1.87397 0.00000 -0.00000 -0.00000 -0.00001 1.87396 A15 1.89500 0.00000 -0.00001 0.00002 0.00001 1.89501 A16 1.90937 0.00000 0.00001 -0.00001 -0.00000 1.90936 A17 1.89759 0.00000 0.00001 0.00002 0.00002 1.89762 A18 1.85805 -0.00000 0.00003 -0.00002 0.00001 1.85806 A19 1.96294 -0.00000 0.00000 0.00000 0.00000 1.96294 A20 1.92409 -0.00000 -0.00001 -0.00000 -0.00001 1.92408 A21 1.94094 0.00000 -0.00001 0.00001 -0.00001 1.94094 A22 1.87315 0.00000 0.00001 0.00000 0.00001 1.87316 A23 1.88917 -0.00000 0.00001 -0.00001 -0.00000 1.88916 A24 1.86984 -0.00000 0.00001 -0.00000 0.00001 1.86985 A25 1.91724 0.00000 0.00002 -0.00001 0.00001 1.91726 A26 1.95705 0.00000 -0.00000 0.00002 0.00002 1.95707 A27 1.95236 0.00000 0.00003 -0.00000 0.00002 1.95238 A28 1.87540 -0.00000 -0.00003 0.00001 -0.00003 1.87538 A29 1.87725 -0.00000 -0.00001 -0.00002 -0.00003 1.87722 A30 1.88111 -0.00000 -0.00002 0.00001 -0.00000 1.88110 A31 1.92504 0.00000 0.00000 0.00001 0.00001 1.92505 A32 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A33 1.93746 -0.00000 -0.00001 0.00000 -0.00001 1.93745 A34 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A35 1.89231 -0.00000 -0.00001 0.00000 -0.00001 1.89230 A36 1.88914 0.00000 0.00001 -0.00001 0.00000 1.88914 D1 -0.97464 -0.00000 0.00010 -0.00003 0.00007 -0.97456 D2 -3.03615 0.00000 0.00010 -0.00000 0.00009 -3.03605 D3 1.05861 0.00000 0.00009 0.00002 0.00011 1.05872 D4 1.13868 -0.00000 0.00006 -0.00002 0.00005 1.13873 D5 -0.92283 -0.00000 0.00006 0.00001 0.00007 -0.92276 D6 -3.11126 0.00000 0.00006 0.00003 0.00009 -3.11117 D7 3.10453 -0.00000 -0.00000 0.00003 0.00003 3.10456 D8 1.04302 -0.00000 -0.00001 0.00006 0.00005 1.04307 D9 -1.14541 0.00000 -0.00001 0.00008 0.00007 -1.14534 D10 -1.13688 -0.00000 0.00007 0.00006 0.00013 -1.13675 D11 3.06073 -0.00000 0.00006 0.00006 0.00012 3.06085 D12 0.96091 -0.00000 0.00005 0.00007 0.00013 0.96104 D13 3.00256 0.00000 0.00010 0.00005 0.00015 3.00271 D14 0.91699 0.00000 0.00010 0.00004 0.00014 0.91713 D15 -1.18283 0.00000 0.00009 0.00006 0.00015 -1.18269 D16 1.06864 0.00000 0.00017 0.00000 0.00017 1.06881 D17 -1.01693 0.00000 0.00016 -0.00000 0.00016 -1.01677 D18 -3.11676 0.00000 0.00015 0.00001 0.00016 -3.11659 D19 -0.96454 -0.00000 0.00005 -0.00001 0.00004 -0.96450 D20 -3.10442 -0.00000 0.00006 0.00001 0.00007 -3.10435 D21 1.17641 -0.00000 0.00003 0.00002 0.00005 1.17646 D22 -3.02689 0.00000 0.00005 0.00002 0.00008 -3.02681 D23 1.11641 0.00000 0.00006 0.00004 0.00010 1.11652 D24 -0.88595 0.00000 0.00004 0.00005 0.00009 -0.88586 D25 1.21202 -0.00000 0.00004 -0.00001 0.00003 1.21205 D26 -0.92787 0.00000 0.00005 0.00001 0.00006 -0.92780 D27 -2.93023 0.00000 0.00002 0.00002 0.00005 -2.93018 D28 3.07932 -0.00000 -0.00008 0.00001 -0.00007 3.07924 D29 -1.11979 -0.00000 -0.00011 0.00003 -0.00008 -1.11987 D30 0.99593 0.00000 -0.00011 0.00005 -0.00006 0.99588 D31 -1.17701 -0.00000 -0.00010 0.00002 -0.00008 -1.17709 D32 0.90707 -0.00000 -0.00012 0.00003 -0.00009 0.90698 D33 3.02279 0.00000 -0.00012 0.00006 -0.00006 3.02273 D34 0.86017 -0.00000 -0.00008 0.00002 -0.00006 0.86010 D35 2.94424 -0.00000 -0.00010 0.00003 -0.00007 2.94417 D36 -1.22322 0.00000 -0.00010 0.00006 -0.00005 -1.22326 D37 -0.97714 0.00000 0.00006 0.00004 0.00011 -0.97703 D38 -3.06686 0.00000 0.00006 0.00004 0.00010 -3.06676 D39 1.14498 -0.00000 0.00006 0.00004 0.00010 1.14508 D40 1.14396 -0.00000 0.00005 0.00003 0.00008 1.14404 D41 -0.94576 -0.00000 0.00005 0.00003 0.00007 -0.94569 D42 -3.01711 -0.00000 0.00005 0.00002 0.00007 -3.01704 D43 -3.11672 0.00000 0.00009 0.00001 0.00010 -3.11662 D44 1.07675 0.00000 0.00009 0.00001 0.00010 1.07684 D45 -0.99460 0.00000 0.00009 0.00001 0.00010 -0.99450 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-3.249064D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5237 -DE/DX = 0.0 ! ! R3 R(1,19) 2.0164 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0993 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5471 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5446 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5338 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0982 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0947 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0956 -DE/DX = 0.0 ! ! R15 R(11,13) 1.094 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0965 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0963 -DE/DX = 0.0 ! ! R18 R(15,17) 1.093 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,15) 115.2734 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.1642 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.6595 -DE/DX = 0.0 ! ! A4 A(15,1,19) 106.9234 -DE/DX = 0.0 ! ! A5 A(15,1,20) 110.4913 -DE/DX = 0.0 ! ! A6 A(19,1,20) 102.4986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0266 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.1448 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.7585 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.9421 -DE/DX = 0.0 ! ! A11 A(3,2,11) 107.6067 -DE/DX = 0.0 ! ! A12 A(4,2,11) 111.0421 -DE/DX = 0.0 ! ! A13 A(2,4,5) 115.91 -DE/DX = 0.0 ! ! A14 A(2,4,9) 107.3704 -DE/DX = 0.0 ! ! A15 A(2,4,10) 108.5755 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.3986 -DE/DX = 0.0 ! ! A17 A(5,4,10) 108.7241 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.4582 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.468 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.2421 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.2079 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.3238 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.2412 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.1342 -DE/DX = 0.0 ! ! A25 A(2,11,12) 109.85 -DE/DX = 0.0 ! ! A26 A(2,11,13) 112.1307 -DE/DX = 0.0 ! ! A27 A(2,11,14) 111.8619 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.4527 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.5585 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.7796 -DE/DX = 0.0 ! ! A31 A(1,15,16) 110.2964 -DE/DX = 0.0 ! ! A32 A(1,15,17) 110.8162 -DE/DX = 0.0 ! ! A33 A(1,15,18) 111.0082 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9602 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4212 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2396 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -55.8426 -DE/DX = 0.0 ! ! D2 D(15,1,2,4) -173.9585 -DE/DX = 0.0 ! ! D3 D(15,1,2,11) 60.6536 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 65.2417 -DE/DX = 0.0 ! ! D5 D(19,1,2,4) -52.8742 -DE/DX = 0.0 ! ! D6 D(19,1,2,11) -178.2621 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 177.8764 -DE/DX = 0.0 ! ! D8 D(20,1,2,4) 59.7606 -DE/DX = 0.0 ! ! D9 D(20,1,2,11) -65.6273 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -65.1385 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) 175.3672 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 55.0561 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 172.0341 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) 52.5398 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -67.7713 -DE/DX = 0.0 ! ! D16 D(20,1,15,16) 61.2283 -DE/DX = 0.0 ! ! D17 D(20,1,15,17) -58.266 -DE/DX = 0.0 ! ! D18 D(20,1,15,18) -178.5771 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) -55.2638 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -177.8701 -DE/DX = 0.0 ! ! D21 D(1,2,4,10) 67.4031 -DE/DX = 0.0 ! ! D22 D(3,2,4,5) -173.428 -DE/DX = 0.0 ! ! D23 D(3,2,4,9) 63.9658 -DE/DX = 0.0 ! ! D24 D(3,2,4,10) -50.7611 -DE/DX = 0.0 ! ! D25 D(11,2,4,5) 69.4435 -DE/DX = 0.0 ! ! D26 D(11,2,4,9) -53.1628 -DE/DX = 0.0 ! ! D27 D(11,2,4,10) -167.8896 -DE/DX = 0.0 ! ! D28 D(1,2,11,12) 176.4318 -DE/DX = 0.0 ! ! D29 D(1,2,11,13) -64.1594 -DE/DX = 0.0 ! ! D30 D(1,2,11,14) 57.0627 -DE/DX = 0.0 ! ! D31 D(3,2,11,12) -67.4377 -DE/DX = 0.0 ! ! D32 D(3,2,11,13) 51.9712 -DE/DX = 0.0 ! ! D33 D(3,2,11,14) 173.1932 -DE/DX = 0.0 ! ! D34 D(4,2,11,12) 49.2839 -DE/DX = 0.0 ! ! D35 D(4,2,11,13) 168.6928 -DE/DX = 0.0 ! ! D36 D(4,2,11,14) -70.0852 -DE/DX = 0.0 ! ! D37 D(2,4,5,6) -55.9861 -DE/DX = 0.0 ! ! D38 D(2,4,5,7) -175.7183 -DE/DX = 0.0 ! ! D39 D(2,4,5,8) 65.6023 -DE/DX = 0.0 ! ! D40 D(9,4,5,6) 65.5441 -DE/DX = 0.0 ! ! D41 D(9,4,5,7) -54.1881 -DE/DX = 0.0 ! ! D42 D(9,4,5,8) -172.8675 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) -178.5746 -DE/DX = 0.0 ! ! D44 D(10,4,5,7) 61.6931 -DE/DX = 0.0 ! ! D45 D(10,4,5,8) -56.9863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041653 0.071448 -0.032458 2 6 0 0.003871 -0.061530 1.498817 3 1 0 1.044953 -0.153009 1.839762 4 6 0 -0.748624 -1.314176 2.006870 5 6 0 -2.191417 -1.475786 1.512256 6 1 0 -2.814142 -0.603966 1.744691 7 1 0 -2.659131 -2.346299 1.985486 8 1 0 -2.223102 -1.641051 0.429519 9 1 0 -0.741150 -1.278433 3.104444 10 1 0 -0.177651 -2.203552 1.721628 11 6 0 -0.579903 1.226250 2.120518 12 1 0 -0.666695 1.108896 3.206390 13 1 0 0.054359 2.097943 1.934366 14 1 0 -1.580086 1.450612 1.731046 15 6 0 0.896565 1.214709 -0.565273 16 1 0 0.472958 2.179434 -0.262462 17 1 0 0.937849 1.192605 -1.657231 18 1 0 1.920495 1.150824 -0.182192 19 35 0 0.749070 -1.625676 -0.860297 20 1 0 -0.969971 0.128933 -0.439211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537502 0.000000 3 H 2.135931 1.099302 0.000000 4 C 2.589083 1.547091 2.143164 0.000000 5 C 3.125169 2.611435 3.511566 1.533758 0.000000 6 H 3.430744 2.880258 3.886517 2.199887 1.096304 7 H 4.148715 3.542400 4.307202 2.171583 1.095671 8 H 2.876663 2.932183 3.857880 2.183797 1.095735 9 H 3.503585 2.148010 2.460927 1.098181 2.162703 10 H 2.881066 2.161217 2.390281 1.094698 2.151450 11 C 2.520953 1.544565 2.149729 2.548558 3.204366 12 H 3.473931 2.176089 2.527809 2.704966 3.446078 13 H 2.824046 2.203537 2.461100 3.506080 4.241843 14 H 2.764430 2.202140 3.078027 2.900252 2.997566 15 C 1.523749 2.585760 2.770716 3.964571 4.592442 16 H 2.163916 2.888609 3.191679 4.341364 4.858925 17 H 2.167960 3.522188 3.748482 4.749082 5.192136 18 H 2.171985 2.822949 2.560245 4.241747 5.165081 19 Br 2.016429 2.926994 3.089760 3.249733 3.781262 20 H 1.091850 2.177291 3.055017 2.848662 2.806293 6 7 8 9 10 6 H 0.000000 7 H 1.765711 0.000000 8 H 1.776106 1.763102 0.000000 9 H 2.569267 2.463951 3.079431 0.000000 10 H 3.083877 2.499548 2.483913 1.756575 0.000000 11 C 2.912518 4.135762 3.712277 2.695839 3.476272 12 H 3.111590 4.171185 4.206617 2.390665 3.662786 13 H 3.945198 5.207391 4.629413 3.660851 4.312998 14 H 2.396742 3.955453 3.415527 3.168237 3.914056 15 C 4.734222 5.641819 4.344801 4.729132 4.250690 16 H 4.751947 5.945209 4.726910 4.976641 4.854943 17 H 5.373842 6.223463 4.730301 5.621265 4.918833 18 H 5.404531 6.156433 5.033702 4.877255 4.390739 19 Br 4.530599 4.498179 3.240010 4.249765 2.803407 20 H 2.950854 3.854762 2.336209 3.819755 3.276810 11 12 13 14 15 11 C 0.000000 12 H 1.095638 0.000000 13 H 1.093979 1.765270 0.000000 14 H 1.096537 1.768529 1.769685 0.000000 15 C 3.064892 4.084167 2.781656 3.385636 0.000000 16 H 2.774107 3.804970 2.237838 2.953005 1.096281 17 H 4.071375 5.122147 3.807855 4.229301 1.092962 18 H 3.400022 4.263543 2.976460 4.000552 1.095110 19 Br 4.334156 5.101002 4.707240 4.647964 2.859472 20 H 2.812201 3.787178 3.249634 2.613253 2.163043 16 17 18 19 20 16 H 0.000000 17 H 1.770689 0.000000 18 H 1.777596 1.772873 0.000000 19 Br 3.861672 2.934868 3.088854 0.000000 20 H 2.513531 2.500949 3.076542 2.492201 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.012044 0.730623 0.383806 2 6 0 1.188475 0.386236 -0.544268 3 1 0 0.893766 0.682501 -1.561046 4 6 0 1.533476 -1.121008 -0.596019 5 6 0 1.823690 -1.788836 0.753868 6 1 0 2.628666 -1.288176 1.304537 7 1 0 2.129748 -2.830112 0.603645 8 1 0 0.930971 -1.803189 1.389072 9 1 0 2.404913 -1.235461 -1.254425 10 1 0 0.707234 -1.651449 -1.080086 11 6 0 2.425011 1.225087 -0.153130 12 1 0 3.281779 0.935552 -0.771630 13 1 0 2.260121 2.296302 -0.301786 14 1 0 2.707185 1.072076 0.895373 15 6 0 -0.442876 2.184372 0.345427 16 1 0 0.348395 2.840624 0.726287 17 1 0 -1.329988 2.330288 0.966963 18 1 0 -0.686072 2.492784 -0.676827 19 35 0 -1.592679 -0.399008 -0.079645 20 1 0 0.228121 0.424693 1.409405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2267911 1.1705481 0.8534190 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88573 -61.84775 -56.36796 -56.36444 -56.36434 Alpha occ. eigenvalues -- -10.24542 -10.20095 -10.18916 -10.18427 -10.18015 Alpha occ. eigenvalues -- -10.17363 -8.55840 -6.51143 -6.49967 -6.49961 Alpha occ. eigenvalues -- -2.62715 -2.62388 -2.62384 -2.61446 -2.61446 Alpha occ. eigenvalues -- -0.83752 -0.77232 -0.73217 -0.70878 -0.65181 Alpha occ. eigenvalues -- -0.61432 -0.54987 -0.47176 -0.46005 -0.44288 Alpha occ. eigenvalues -- -0.43731 -0.39753 -0.39160 -0.38756 -0.38432 Alpha occ. eigenvalues -- -0.36877 -0.33954 -0.32781 -0.32405 -0.31682 Alpha occ. eigenvalues -- -0.26451 -0.26231 Alpha virt. eigenvalues -- 0.00245 0.07896 0.10839 0.11701 0.12593 Alpha virt. eigenvalues -- 0.14346 0.15122 0.15985 0.16526 0.17554 Alpha virt. eigenvalues -- 0.18373 0.18785 0.20531 0.21102 0.22357 Alpha virt. eigenvalues -- 0.23654 0.23814 0.26540 0.27190 0.32479 Alpha virt. eigenvalues -- 0.42792 0.44358 0.45539 0.47190 0.47721 Alpha virt. eigenvalues -- 0.49207 0.51099 0.52548 0.53613 0.54220 Alpha virt. eigenvalues -- 0.55039 0.60357 0.61040 0.63111 0.64300 Alpha virt. eigenvalues -- 0.67915 0.68324 0.71352 0.73954 0.78917 Alpha virt. eigenvalues -- 0.81835 0.82318 0.82953 0.86334 0.87251 Alpha virt. eigenvalues -- 0.88557 0.89020 0.89323 0.91733 0.92046 Alpha virt. eigenvalues -- 0.93030 0.94442 0.95195 0.97816 0.98750 Alpha virt. eigenvalues -- 1.00639 1.01924 1.03433 1.09097 1.10289 Alpha virt. eigenvalues -- 1.30995 1.32133 1.40456 1.45631 1.54631 Alpha virt. eigenvalues -- 1.58684 1.61901 1.63764 1.68407 1.71317 Alpha virt. eigenvalues -- 1.74099 1.76844 1.84964 1.88402 1.91210 Alpha virt. eigenvalues -- 1.95324 1.97880 1.98800 2.03303 2.08243 Alpha virt. eigenvalues -- 2.10094 2.12858 2.14875 2.22515 2.28900 Alpha virt. eigenvalues -- 2.30528 2.32392 2.33643 2.35315 2.40072 Alpha virt. eigenvalues -- 2.46416 2.54320 2.61311 2.66493 2.74153 Alpha virt. eigenvalues -- 2.76771 4.10107 4.20856 4.25960 4.39048 Alpha virt. eigenvalues -- 4.43800 4.58864 8.67170 73.61788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015608 0.360258 -0.047443 -0.043147 -0.006787 -0.000809 2 C 0.360258 4.945994 0.373134 0.387286 -0.043184 -0.004825 3 H -0.047443 0.373134 0.618933 -0.041018 0.005146 -0.000002 4 C -0.043147 0.387286 -0.041018 5.010997 0.371313 -0.036550 5 C -0.006787 -0.043184 0.005146 0.371313 5.082575 0.376300 6 H -0.000809 -0.004825 -0.000002 -0.036550 0.376300 0.581205 7 H 0.000142 0.004382 -0.000135 -0.027576 0.374640 -0.031290 8 H 0.002552 -0.006177 -0.000048 -0.033467 0.376564 -0.032640 9 H 0.005496 -0.036252 -0.002657 0.368579 -0.040180 -0.003326 10 H -0.006853 -0.032766 -0.004048 0.372786 -0.037322 0.004956 11 C -0.046741 0.350574 -0.043546 -0.048888 -0.005463 0.003276 12 H 0.004631 -0.028559 -0.002557 -0.005122 -0.000292 0.000283 13 H -0.004902 -0.027787 -0.004419 0.004604 0.000074 -0.000103 14 H -0.005505 -0.033637 0.005441 -0.004808 0.002411 0.002273 15 C 0.358750 -0.040871 -0.006931 0.004508 0.000048 -0.000018 16 H -0.028688 -0.004738 0.000031 -0.000052 0.000007 -0.000004 17 H -0.028391 0.004359 -0.000050 -0.000114 0.000002 0.000000 18 H -0.034659 -0.005180 0.006025 -0.000029 0.000007 -0.000000 19 Br 0.254860 -0.050038 0.000348 -0.012171 -0.004119 0.000152 20 H 0.365536 -0.042086 0.006482 -0.008066 0.006325 0.000073 7 8 9 10 11 12 1 C 0.000142 0.002552 0.005496 -0.006853 -0.046741 0.004631 2 C 0.004382 -0.006177 -0.036252 -0.032766 0.350574 -0.028559 3 H -0.000135 -0.000048 -0.002657 -0.004048 -0.043546 -0.002557 4 C -0.027576 -0.033467 0.368579 0.372786 -0.048888 -0.005122 5 C 0.374640 0.376564 -0.040180 -0.037322 -0.005463 -0.000292 6 H -0.031290 -0.032640 -0.003326 0.004956 0.003276 0.000283 7 H 0.568116 -0.029446 -0.003870 -0.002347 0.000014 -0.000043 8 H -0.029446 0.559939 0.005196 -0.005173 -0.000184 0.000040 9 H -0.003870 0.005196 0.613654 -0.034209 -0.007258 0.005592 10 H -0.002347 -0.005173 -0.034209 0.566629 0.005473 0.000047 11 C 0.000014 -0.000184 -0.007258 0.005473 5.145002 0.371026 12 H -0.000043 0.000040 0.005592 0.000047 0.371026 0.561372 13 H 0.000001 -0.000009 0.000024 -0.000169 0.370936 -0.028808 14 H -0.000081 0.000038 -0.000127 -0.000054 0.372115 -0.030054 15 C -0.000002 0.000053 -0.000121 0.000035 -0.004284 0.000109 16 H 0.000000 -0.000006 -0.000002 -0.000009 0.002119 0.000004 17 H -0.000000 0.000007 0.000002 -0.000000 0.000081 -0.000000 18 H 0.000000 -0.000002 -0.000005 -0.000003 -0.000635 -0.000040 19 Br -0.000038 0.005665 0.000473 0.012706 0.004686 -0.000125 20 H -0.000112 0.000961 -0.000017 0.000080 -0.004600 -0.000084 13 14 15 16 17 18 1 C -0.004902 -0.005505 0.358750 -0.028688 -0.028391 -0.034659 2 C -0.027787 -0.033637 -0.040871 -0.004738 0.004359 -0.005180 3 H -0.004419 0.005441 -0.006931 0.000031 -0.000050 0.006025 4 C 0.004604 -0.004808 0.004508 -0.000052 -0.000114 -0.000029 5 C 0.000074 0.002411 0.000048 0.000007 0.000002 0.000007 6 H -0.000103 0.002273 -0.000018 -0.000004 0.000000 -0.000000 7 H 0.000001 -0.000081 -0.000002 0.000000 -0.000000 0.000000 8 H -0.000009 0.000038 0.000053 -0.000006 0.000007 -0.000002 9 H 0.000024 -0.000127 -0.000121 -0.000002 0.000002 -0.000005 10 H -0.000169 -0.000054 0.000035 -0.000009 -0.000000 -0.000003 11 C 0.370936 0.372115 -0.004284 0.002119 0.000081 -0.000635 12 H -0.028808 -0.030054 0.000109 0.000004 -0.000000 -0.000040 13 H 0.567137 -0.032188 0.002151 0.001943 -0.000032 0.000465 14 H -0.032188 0.571287 -0.000813 0.000575 -0.000032 0.000112 15 C 0.002151 -0.000813 5.132708 0.355905 0.373601 0.375244 16 H 0.001943 0.000575 0.355905 0.571232 -0.028017 -0.028958 17 H -0.000032 -0.000032 0.373601 -0.028017 0.540776 -0.028213 18 H 0.000465 0.000112 0.375244 -0.028958 -0.028213 0.547812 19 Br -0.000035 -0.000005 -0.056984 0.005334 -0.001048 -0.000829 20 H -0.000168 0.005149 -0.045916 -0.001991 -0.002916 0.005201 19 20 1 C 0.254860 0.365536 2 C -0.050038 -0.042086 3 H 0.000348 0.006482 4 C -0.012171 -0.008066 5 C -0.004119 0.006325 6 H 0.000152 0.000073 7 H -0.000038 -0.000112 8 H 0.005665 0.000961 9 H 0.000473 -0.000017 10 H 0.012706 0.000080 11 C 0.004686 -0.004600 12 H -0.000125 -0.000084 13 H -0.000035 -0.000168 14 H -0.000005 0.005149 15 C -0.056984 -0.045916 16 H 0.005334 -0.001991 17 H -0.001048 -0.002916 18 H -0.000829 0.005201 19 Br 35.061874 -0.044108 20 H -0.044108 0.584010 Mulliken charges: 1 1 C -0.113907 2 C -0.069887 3 H 0.137314 4 C -0.259065 5 C -0.458064 6 H 0.141050 7 H 0.147644 8 H 0.156138 9 H 0.129006 10 H 0.160241 11 C -0.463704 12 H 0.152578 13 H 0.151284 14 H 0.147904 15 C -0.447172 16 H 0.155316 17 H 0.169984 18 H 0.163687 19 Br -0.176597 20 H 0.176248 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062341 2 C 0.067427 4 C 0.030183 5 C -0.013231 11 C -0.011938 15 C 0.041815 19 Br -0.176597 Electronic spatial extent (au): = 1399.2684 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8898 Y= 1.2201 Z= 0.3006 Tot= 2.2695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7490 YY= -56.7400 ZZ= -57.9305 XY= -0.2350 XZ= -0.3107 YZ= 0.6381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6092 YY= 1.3998 ZZ= 0.2094 XY= -0.2350 XZ= -0.3107 YZ= 0.6381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.8293 YYY= -10.0358 ZZZ= -2.0108 XYY= -17.3805 XXY= -5.4102 XXZ= -2.5323 XZZ= -15.8085 YZZ= -2.4875 YYZ= -1.3545 XYZ= -0.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.5157 YYYY= -622.1254 ZZZZ= -174.3172 XXXY= 24.6660 XXXZ= 1.2680 YYYX= 18.5856 YYYZ= 3.3751 ZZZX= 2.9146 ZZZY= 1.9971 XXYY= -260.8477 XXZZ= -185.9348 YYZZ= -134.9582 XXYZ= 4.3442 YYXZ= 0.7479 ZZXY= 7.1412 N-N= 5.351969274624D+02 E-N=-7.750400630333D+03 KE= 2.790016885665D+03 B after Tr= 0.078046 0.026301 0.124976 Rot= 0.999514 0.015742 0.019694 -0.018307 Ang= 3.57 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 H,5,B5,4,A4,2,D3,0 H,5,B6,4,A5,2,D4,0 H,5,B7,4,A6,2,D5,0 H,4,B8,2,A7,1,D6,0 H,4,B9,2,A8,1,D7,0 C,2,B10,1,A9,3,D8,0 H,11,B11,2,A10,1,D9,0 H,11,B12,2,A11,1,D10,0 H,11,B13,2,A12,1,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 Br,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53750195 B2=1.09930189 B3=1.54709091 B4=1.53375817 B5=1.09630436 B6=1.0956708 B7=1.09573546 B8=1.09818062 B9=1.09469783 B10=1.54456481 B11=1.09563821 B12=1.09397868 B13=1.09653681 B14=1.52374898 B15=1.09628133 B16=1.09296178 B17=1.09511015 B18=2.01642934 B19=1.09184965 A1=107.02662958 A2=114.1447811 A3=115.91003059 A4=112.46803917 A5=110.24213828 A6=111.20790527 A7=107.37040696 A8=108.57549107 A9=109.75848719 A10=109.84998981 A11=112.13066819 A12=111.86190216 A13=115.27336889 A14=110.29642623 A15=110.81624728 A16=111.00817862 A17=110.16420751 A18=110.65945728 D1=-118.11588083 D2=-55.26384229 D3=-55.98607128 D4=-175.71834363 D5=65.60227245 D6=-177.87005164 D7=67.40307683 D8=116.49624034 D9=176.43181094 D10=-64.15935149 D11=57.06269419 D12=-55.84259497 D13=-65.13850494 D14=175.36716997 D15=55.05608357 D16=65.2416822 D17=177.87643922 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C6H13Br1\NCGRECO\12-Sep-2024 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\anti-staggered\\0,1\ C,0.041653255,0.0714480803,-0.0324577577\C,0.0038710389,-0.0615295316, 1.49881678\H,1.0449532733,-0.1530093014,1.8397623451\C,-0.7486236484,- 1.3141762276,2.0068702131\C,-2.1914172134,-1.47578641,1.5122562163\H,- 2.8141417822,-0.6039656241,1.7446909054\H,-2.6591306304,-2.3462988272, 1.9854863851\H,-2.22310196,-1.6410510417,0.4295190018\H,-0.7411495984, -1.2784333005,3.1044435614\H,-0.1776506347,-2.2035524932,1.7216281769\ C,-0.5799027007,1.22624994,2.1205182326\H,-0.6666947434,1.1088964608,3 .2063904127\H,0.05435897,2.0979430012,1.9343658706\H,-1.5800855648,1.4 506121765,1.7310457694\C,0.896564657,1.2147088043,-0.5652732522\H,0.47 29577283,2.1794341924,-0.2624616825\H,0.9378492968,1.192604903,-1.6572 313313\H,1.9204951439,1.1508240935,-0.1821918779\Br,0.7490695882,-1.62 56763007,-0.8602972734\H,-0.9699705082,0.1289325854,-0.4392114234\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-2808.1906857\RMSD=6.166e-09\RMSF=7 .028e-06\Dipole=-0.2724589,0.7229338,0.4476234\Quadrupole=-0.4469727,0 .7757477,-0.328775,0.4381486,0.4228,-0.8676107\PG=C01 [X(C6H13Br1)]\\@ The archive entry for this job was punched. THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 14 minutes 19.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 12 13:25:54 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" -------------- anti-staggered -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.041653255,0.0714480803,-0.0324577577 C,0,0.0038710389,-0.0615295316,1.49881678 H,0,1.0449532733,-0.1530093014,1.8397623451 C,0,-0.7486236484,-1.3141762276,2.0068702131 C,0,-2.1914172134,-1.47578641,1.5122562163 H,0,-2.8141417822,-0.6039656241,1.7446909054 H,0,-2.6591306304,-2.3462988272,1.9854863851 H,0,-2.22310196,-1.6410510417,0.4295190018 H,0,-0.7411495984,-1.2784333005,3.1044435614 H,0,-0.1776506347,-2.2035524932,1.7216281769 C,0,-0.5799027007,1.22624994,2.1205182326 H,0,-0.6666947434,1.1088964608,3.2063904127 H,0,0.05435897,2.0979430012,1.9343658706 H,0,-1.5800855648,1.4506121765,1.7310457694 C,0,0.896564657,1.2147088043,-0.5652732522 H,0,0.4729577283,2.1794341924,-0.2624616825 H,0,0.9378492968,1.192604903,-1.6572313313 H,0,1.9204951439,1.1508240935,-0.1821918779 Br,0,0.7490695882,-1.6256763007,-0.8602972734 H,0,-0.9699705082,0.1289325854,-0.4392114234 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5237 calculate D2E/DX2 analytically ! ! R3 R(1,19) 2.0164 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0993 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5471 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5446 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5338 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0956 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.094 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0965 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.093 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 115.2734 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.1642 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.6595 calculate D2E/DX2 analytically ! ! A4 A(15,1,19) 106.9234 calculate D2E/DX2 analytically ! ! A5 A(15,1,20) 110.4913 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 102.4986 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.0266 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 114.1448 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.7585 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.9421 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 107.6067 calculate D2E/DX2 analytically ! ! A12 A(4,2,11) 111.0421 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 115.91 calculate D2E/DX2 analytically ! ! A14 A(2,4,9) 107.3704 calculate D2E/DX2 analytically ! ! A15 A(2,4,10) 108.5755 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.3986 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 108.7241 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 106.4582 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.468 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 110.2421 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 111.2079 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.3238 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 108.2412 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.1342 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 109.85 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 112.1307 calculate D2E/DX2 analytically ! ! A27 A(2,11,14) 111.8619 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.4527 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.5585 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.7796 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 110.2964 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 110.8162 calculate D2E/DX2 analytically ! ! A33 A(1,15,18) 111.0082 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.9602 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.4212 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2396 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -55.8426 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,4) -173.9585 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,11) 60.6536 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 65.2417 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,4) -52.8742 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,11) -178.2621 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 177.8764 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,4) 59.7606 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,11) -65.6273 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) -65.1385 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) 175.3672 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,18) 55.0561 calculate D2E/DX2 analytically ! ! D13 D(19,1,15,16) 172.0341 calculate D2E/DX2 analytically ! ! D14 D(19,1,15,17) 52.5398 calculate D2E/DX2 analytically ! ! D15 D(19,1,15,18) -67.7713 calculate D2E/DX2 analytically ! ! D16 D(20,1,15,16) 61.2283 calculate D2E/DX2 analytically ! ! D17 D(20,1,15,17) -58.266 calculate D2E/DX2 analytically ! ! D18 D(20,1,15,18) -178.5771 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) -55.2638 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) -177.8701 calculate D2E/DX2 analytically ! ! D21 D(1,2,4,10) 67.4031 calculate D2E/DX2 analytically ! ! D22 D(3,2,4,5) -173.428 calculate D2E/DX2 analytically ! ! D23 D(3,2,4,9) 63.9658 calculate D2E/DX2 analytically ! ! D24 D(3,2,4,10) -50.7611 calculate D2E/DX2 analytically ! ! D25 D(11,2,4,5) 69.4435 calculate D2E/DX2 analytically ! ! D26 D(11,2,4,9) -53.1628 calculate D2E/DX2 analytically ! ! D27 D(11,2,4,10) -167.8896 calculate D2E/DX2 analytically ! ! D28 D(1,2,11,12) 176.4318 calculate D2E/DX2 analytically ! ! D29 D(1,2,11,13) -64.1594 calculate D2E/DX2 analytically ! ! D30 D(1,2,11,14) 57.0627 calculate D2E/DX2 analytically ! ! D31 D(3,2,11,12) -67.4377 calculate D2E/DX2 analytically ! ! D32 D(3,2,11,13) 51.9712 calculate D2E/DX2 analytically ! ! D33 D(3,2,11,14) 173.1932 calculate D2E/DX2 analytically ! ! D34 D(4,2,11,12) 49.2839 calculate D2E/DX2 analytically ! ! D35 D(4,2,11,13) 168.6928 calculate D2E/DX2 analytically ! ! D36 D(4,2,11,14) -70.0852 calculate D2E/DX2 analytically ! ! D37 D(2,4,5,6) -55.9861 calculate D2E/DX2 analytically ! ! D38 D(2,4,5,7) -175.7183 calculate D2E/DX2 analytically ! ! D39 D(2,4,5,8) 65.6023 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,6) 65.5441 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,7) -54.1881 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,8) -172.8675 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,6) -178.5746 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,7) 61.6931 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,8) -56.9863 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 0.041653 0.071448 -0.032458 2 6 0 0.003871 -0.061530 1.498817 3 1 0 1.044953 -0.153009 1.839762 4 6 0 -0.748624 -1.314176 2.006870 5 6 0 -2.191417 -1.475786 1.512256 6 1 0 -2.814142 -0.603966 1.744691 7 1 0 -2.659131 -2.346299 1.985486 8 1 0 -2.223102 -1.641051 0.429519 9 1 0 -0.741150 -1.278433 3.104444 10 1 0 -0.177651 -2.203552 1.721628 11 6 0 -0.579903 1.226250 2.120518 12 1 0 -0.666695 1.108896 3.206390 13 1 0 0.054359 2.097943 1.934366 14 1 0 -1.580086 1.450612 1.731046 15 6 0 0.896565 1.214709 -0.565273 16 1 0 0.472958 2.179434 -0.262462 17 1 0 0.937849 1.192605 -1.657231 18 1 0 1.920495 1.150824 -0.182192 19 35 0 0.749070 -1.625676 -0.860297 20 1 0 -0.969971 0.128933 -0.439211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537502 0.000000 3 H 2.135931 1.099302 0.000000 4 C 2.589083 1.547091 2.143164 0.000000 5 C 3.125169 2.611435 3.511566 1.533758 0.000000 6 H 3.430744 2.880258 3.886517 2.199887 1.096304 7 H 4.148715 3.542400 4.307202 2.171583 1.095671 8 H 2.876663 2.932183 3.857880 2.183797 1.095735 9 H 3.503585 2.148010 2.460927 1.098181 2.162703 10 H 2.881066 2.161217 2.390281 1.094698 2.151450 11 C 2.520953 1.544565 2.149729 2.548558 3.204366 12 H 3.473931 2.176089 2.527809 2.704966 3.446078 13 H 2.824046 2.203537 2.461100 3.506080 4.241843 14 H 2.764430 2.202140 3.078027 2.900252 2.997566 15 C 1.523749 2.585760 2.770716 3.964571 4.592442 16 H 2.163916 2.888609 3.191679 4.341364 4.858925 17 H 2.167960 3.522188 3.748482 4.749082 5.192136 18 H 2.171985 2.822949 2.560245 4.241747 5.165081 19 Br 2.016429 2.926994 3.089760 3.249733 3.781262 20 H 1.091850 2.177291 3.055017 2.848662 2.806293 6 7 8 9 10 6 H 0.000000 7 H 1.765711 0.000000 8 H 1.776106 1.763102 0.000000 9 H 2.569267 2.463951 3.079431 0.000000 10 H 3.083877 2.499548 2.483913 1.756575 0.000000 11 C 2.912518 4.135762 3.712277 2.695839 3.476272 12 H 3.111590 4.171185 4.206617 2.390665 3.662786 13 H 3.945198 5.207391 4.629413 3.660851 4.312998 14 H 2.396742 3.955453 3.415527 3.168237 3.914056 15 C 4.734222 5.641819 4.344801 4.729132 4.250690 16 H 4.751947 5.945209 4.726910 4.976641 4.854943 17 H 5.373842 6.223463 4.730301 5.621265 4.918833 18 H 5.404531 6.156433 5.033702 4.877255 4.390739 19 Br 4.530599 4.498179 3.240010 4.249765 2.803407 20 H 2.950854 3.854762 2.336209 3.819755 3.276810 11 12 13 14 15 11 C 0.000000 12 H 1.095638 0.000000 13 H 1.093979 1.765270 0.000000 14 H 1.096537 1.768529 1.769685 0.000000 15 C 3.064892 4.084167 2.781656 3.385636 0.000000 16 H 2.774107 3.804970 2.237838 2.953005 1.096281 17 H 4.071375 5.122147 3.807855 4.229301 1.092962 18 H 3.400022 4.263543 2.976460 4.000552 1.095110 19 Br 4.334156 5.101002 4.707240 4.647964 2.859472 20 H 2.812201 3.787178 3.249634 2.613253 2.163043 16 17 18 19 20 16 H 0.000000 17 H 1.770689 0.000000 18 H 1.777596 1.772873 0.000000 19 Br 3.861672 2.934868 3.088854 0.000000 20 H 2.513531 2.500949 3.076542 2.492201 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 0.012044 0.730623 0.383806 2 6 0 1.188475 0.386236 -0.544268 3 1 0 0.893766 0.682501 -1.561046 4 6 0 1.533476 -1.121008 -0.596019 5 6 0 1.823690 -1.788836 0.753868 6 1 0 2.628666 -1.288176 1.304537 7 1 0 2.129748 -2.830112 0.603645 8 1 0 0.930971 -1.803189 1.389072 9 1 0 2.404913 -1.235461 -1.254425 10 1 0 0.707234 -1.651449 -1.080086 11 6 0 2.425011 1.225087 -0.153130 12 1 0 3.281779 0.935552 -0.771630 13 1 0 2.260121 2.296302 -0.301786 14 1 0 2.707185 1.072076 0.895373 15 6 0 -0.442876 2.184372 0.345427 16 1 0 0.348395 2.840624 0.726287 17 1 0 -1.329988 2.330288 0.966963 18 1 0 -0.686072 2.492784 -0.676827 19 35 0 -1.592679 -0.399008 -0.079645 20 1 0 0.228121 0.424693 1.409405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2267911 1.1705481 0.8534190 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 535.1969274624 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147373/Gau-2857441.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=61475010. 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) = -2808.19068574 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 146 NOA= 42 NOB= 42 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.19745578D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=61483427. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.93D-15 1.59D-09 XBig12= 6.59D+01 3.70D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.93D-15 1.59D-09 XBig12= 4.89D+00 3.75D-01. 60 vectors produced by pass 2 Test12= 6.93D-15 1.59D-09 XBig12= 1.19D-01 4.46D-02. 60 vectors produced by pass 3 Test12= 6.93D-15 1.59D-09 XBig12= 2.73D-04 1.76D-03. 60 vectors produced by pass 4 Test12= 6.93D-15 1.59D-09 XBig12= 2.65D-07 5.27D-05. 21 vectors produced by pass 5 Test12= 6.93D-15 1.59D-09 XBig12= 1.68D-10 2.11D-06. 3 vectors produced by pass 6 Test12= 6.93D-15 1.59D-09 XBig12= 1.14D-13 7.22D-08. 1 vectors produced by pass 7 Test12= 6.93D-15 1.59D-09 XBig12= 8.59D-17 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 325 with 63 vectors. Isotropic polarizability for W= 0.000000 80.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88573 -61.84775 -56.36796 -56.36444 -56.36434 Alpha occ. eigenvalues -- -10.24542 -10.20095 -10.18916 -10.18427 -10.18015 Alpha occ. eigenvalues -- -10.17363 -8.55840 -6.51143 -6.49967 -6.49961 Alpha occ. eigenvalues -- -2.62715 -2.62388 -2.62384 -2.61446 -2.61446 Alpha occ. eigenvalues -- -0.83752 -0.77232 -0.73217 -0.70878 -0.65181 Alpha occ. eigenvalues -- -0.61432 -0.54987 -0.47176 -0.46005 -0.44288 Alpha occ. eigenvalues -- -0.43731 -0.39753 -0.39160 -0.38756 -0.38432 Alpha occ. eigenvalues -- -0.36877 -0.33954 -0.32781 -0.32405 -0.31682 Alpha occ. eigenvalues -- -0.26451 -0.26231 Alpha virt. eigenvalues -- 0.00245 0.07896 0.10839 0.11701 0.12593 Alpha virt. eigenvalues -- 0.14346 0.15122 0.15985 0.16526 0.17554 Alpha virt. eigenvalues -- 0.18373 0.18785 0.20531 0.21102 0.22357 Alpha virt. eigenvalues -- 0.23654 0.23814 0.26540 0.27190 0.32479 Alpha virt. eigenvalues -- 0.42792 0.44358 0.45539 0.47190 0.47721 Alpha virt. eigenvalues -- 0.49207 0.51099 0.52548 0.53613 0.54220 Alpha virt. eigenvalues -- 0.55039 0.60357 0.61040 0.63111 0.64300 Alpha virt. eigenvalues -- 0.67915 0.68324 0.71352 0.73954 0.78917 Alpha virt. eigenvalues -- 0.81835 0.82318 0.82953 0.86334 0.87251 Alpha virt. eigenvalues -- 0.88557 0.89020 0.89323 0.91733 0.92046 Alpha virt. eigenvalues -- 0.93030 0.94442 0.95195 0.97816 0.98750 Alpha virt. eigenvalues -- 1.00639 1.01924 1.03433 1.09097 1.10289 Alpha virt. eigenvalues -- 1.30995 1.32133 1.40456 1.45631 1.54631 Alpha virt. eigenvalues -- 1.58684 1.61901 1.63764 1.68407 1.71317 Alpha virt. eigenvalues -- 1.74099 1.76844 1.84964 1.88402 1.91210 Alpha virt. eigenvalues -- 1.95324 1.97880 1.98800 2.03303 2.08243 Alpha virt. eigenvalues -- 2.10094 2.12858 2.14875 2.22515 2.28900 Alpha virt. eigenvalues -- 2.30528 2.32392 2.33643 2.35315 2.40072 Alpha virt. eigenvalues -- 2.46416 2.54320 2.61311 2.66493 2.74153 Alpha virt. eigenvalues -- 2.76771 4.10107 4.20856 4.25960 4.39048 Alpha virt. eigenvalues -- 4.43800 4.58864 8.67170 73.61788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015608 0.360258 -0.047443 -0.043147 -0.006787 -0.000809 2 C 0.360258 4.945993 0.373134 0.387286 -0.043184 -0.004825 3 H -0.047443 0.373134 0.618933 -0.041018 0.005146 -0.000002 4 C -0.043147 0.387286 -0.041018 5.010997 0.371313 -0.036550 5 C -0.006787 -0.043184 0.005146 0.371313 5.082575 0.376300 6 H -0.000809 -0.004825 -0.000002 -0.036550 0.376300 0.581205 7 H 0.000142 0.004382 -0.000135 -0.027576 0.374640 -0.031290 8 H 0.002552 -0.006177 -0.000048 -0.033467 0.376564 -0.032640 9 H 0.005496 -0.036252 -0.002657 0.368579 -0.040180 -0.003326 10 H -0.006853 -0.032766 -0.004048 0.372786 -0.037322 0.004956 11 C -0.046741 0.350574 -0.043546 -0.048888 -0.005463 0.003276 12 H 0.004631 -0.028559 -0.002557 -0.005122 -0.000292 0.000283 13 H -0.004902 -0.027787 -0.004419 0.004604 0.000074 -0.000103 14 H -0.005505 -0.033637 0.005441 -0.004808 0.002411 0.002273 15 C 0.358750 -0.040871 -0.006931 0.004508 0.000048 -0.000018 16 H -0.028688 -0.004738 0.000031 -0.000052 0.000007 -0.000004 17 H -0.028391 0.004359 -0.000050 -0.000114 0.000002 0.000000 18 H -0.034659 -0.005180 0.006025 -0.000029 0.000007 -0.000000 19 Br 0.254860 -0.050038 0.000348 -0.012171 -0.004119 0.000152 20 H 0.365536 -0.042086 0.006482 -0.008066 0.006325 0.000073 7 8 9 10 11 12 1 C 0.000142 0.002552 0.005496 -0.006853 -0.046741 0.004631 2 C 0.004382 -0.006177 -0.036252 -0.032766 0.350574 -0.028559 3 H -0.000135 -0.000048 -0.002657 -0.004048 -0.043546 -0.002557 4 C -0.027576 -0.033467 0.368579 0.372786 -0.048888 -0.005122 5 C 0.374640 0.376564 -0.040180 -0.037322 -0.005463 -0.000292 6 H -0.031290 -0.032640 -0.003326 0.004956 0.003276 0.000283 7 H 0.568116 -0.029446 -0.003870 -0.002347 0.000014 -0.000043 8 H -0.029446 0.559939 0.005196 -0.005173 -0.000184 0.000040 9 H -0.003870 0.005196 0.613654 -0.034209 -0.007258 0.005592 10 H -0.002347 -0.005173 -0.034209 0.566629 0.005473 0.000047 11 C 0.000014 -0.000184 -0.007258 0.005473 5.145002 0.371026 12 H -0.000043 0.000040 0.005592 0.000047 0.371026 0.561372 13 H 0.000001 -0.000009 0.000024 -0.000169 0.370936 -0.028808 14 H -0.000081 0.000038 -0.000127 -0.000054 0.372115 -0.030054 15 C -0.000002 0.000053 -0.000121 0.000035 -0.004284 0.000109 16 H 0.000000 -0.000006 -0.000002 -0.000009 0.002119 0.000004 17 H -0.000000 0.000007 0.000002 -0.000000 0.000081 -0.000000 18 H 0.000000 -0.000002 -0.000005 -0.000003 -0.000635 -0.000040 19 Br -0.000038 0.005665 0.000473 0.012706 0.004686 -0.000125 20 H -0.000112 0.000961 -0.000017 0.000080 -0.004600 -0.000084 13 14 15 16 17 18 1 C -0.004902 -0.005505 0.358750 -0.028688 -0.028391 -0.034659 2 C -0.027787 -0.033637 -0.040871 -0.004738 0.004359 -0.005180 3 H -0.004419 0.005441 -0.006931 0.000031 -0.000050 0.006025 4 C 0.004604 -0.004808 0.004508 -0.000052 -0.000114 -0.000029 5 C 0.000074 0.002411 0.000048 0.000007 0.000002 0.000007 6 H -0.000103 0.002273 -0.000018 -0.000004 0.000000 -0.000000 7 H 0.000001 -0.000081 -0.000002 0.000000 -0.000000 0.000000 8 H -0.000009 0.000038 0.000053 -0.000006 0.000007 -0.000002 9 H 0.000024 -0.000127 -0.000121 -0.000002 0.000002 -0.000005 10 H -0.000169 -0.000054 0.000035 -0.000009 -0.000000 -0.000003 11 C 0.370936 0.372115 -0.004284 0.002119 0.000081 -0.000635 12 H -0.028808 -0.030054 0.000109 0.000004 -0.000000 -0.000040 13 H 0.567137 -0.032188 0.002151 0.001943 -0.000032 0.000465 14 H -0.032188 0.571287 -0.000813 0.000575 -0.000032 0.000112 15 C 0.002151 -0.000813 5.132708 0.355905 0.373601 0.375244 16 H 0.001943 0.000575 0.355905 0.571232 -0.028017 -0.028958 17 H -0.000032 -0.000032 0.373601 -0.028017 0.540776 -0.028213 18 H 0.000465 0.000112 0.375244 -0.028958 -0.028213 0.547812 19 Br -0.000035 -0.000005 -0.056984 0.005334 -0.001048 -0.000829 20 H -0.000168 0.005149 -0.045916 -0.001991 -0.002916 0.005201 19 20 1 C 0.254860 0.365536 2 C -0.050038 -0.042086 3 H 0.000348 0.006482 4 C -0.012171 -0.008066 5 C -0.004119 0.006325 6 H 0.000152 0.000073 7 H -0.000038 -0.000112 8 H 0.005665 0.000961 9 H 0.000473 -0.000017 10 H 0.012706 0.000080 11 C 0.004686 -0.004600 12 H -0.000125 -0.000084 13 H -0.000035 -0.000168 14 H -0.000005 0.005149 15 C -0.056984 -0.045916 16 H 0.005334 -0.001991 17 H -0.001048 -0.002916 18 H -0.000829 0.005201 19 Br 35.061874 -0.044108 20 H -0.044108 0.584010 Mulliken charges: 1 1 C -0.113907 2 C -0.069887 3 H 0.137314 4 C -0.259065 5 C -0.458064 6 H 0.141050 7 H 0.147644 8 H 0.156138 9 H 0.129006 10 H 0.160241 11 C -0.463704 12 H 0.152578 13 H 0.151284 14 H 0.147904 15 C -0.447172 16 H 0.155316 17 H 0.169984 18 H 0.163687 19 Br -0.176597 20 H 0.176248 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062341 2 C 0.067427 4 C 0.030183 5 C -0.013231 11 C -0.011938 15 C 0.041815 19 Br -0.176597 APT charges: 1 1 C 0.421303 2 C 0.044161 3 H -0.056938 4 C 0.106257 5 C 0.058121 6 H -0.022051 7 H -0.026745 8 H -0.010826 9 H -0.059903 10 H -0.020207 11 C 0.051513 12 H -0.028800 13 H -0.018358 14 H -0.011282 15 C -0.004381 16 H -0.012497 17 H 0.002172 18 H 0.001704 19 Br -0.355016 20 H -0.058225 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.363078 2 C -0.012777 4 C 0.026147 5 C -0.001502 11 C -0.006928 15 C -0.013001 19 Br -0.355016 Electronic spatial extent (au): = 1399.2684 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8898 Y= 1.2201 Z= 0.3006 Tot= 2.2695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7490 YY= -56.7400 ZZ= -57.9305 XY= -0.2350 XZ= -0.3107 YZ= 0.6381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6092 YY= 1.3998 ZZ= 0.2094 XY= -0.2350 XZ= -0.3107 YZ= 0.6381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.8294 YYY= -10.0358 ZZZ= -2.0108 XYY= -17.3805 XXY= -5.4102 XXZ= -2.5323 XZZ= -15.8085 YZZ= -2.4875 YYZ= -1.3545 XYZ= -0.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.5158 YYYY= -622.1254 ZZZZ= -174.3172 XXXY= 24.6660 XXXZ= 1.2680 YYYX= 18.5856 YYYZ= 3.3751 ZZZX= 2.9146 ZZZY= 1.9971 XXYY= -260.8477 XXZZ= -185.9349 YYZZ= -134.9582 XXYZ= 4.3442 YYXZ= 0.7479 ZZXY= 7.1412 N-N= 5.351969274624D+02 E-N=-7.750400630735D+03 KE= 2.790016885724D+03 Exact polarizability: 91.031 4.331 83.960 0.335 1.384 66.675 Approx polarizability: 127.166 13.441 114.887 3.368 3.774 102.884 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 --- -5.8351 -3.7927 -0.0114 -0.0092 -0.0074 4.8384 Low frequencies --- 53.4123 94.9924 190.4433 Diagonal vibrational polarizability: 6.2661676 4.1430699 2.4067729 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 -- 53.4109 94.9914 190.4431 Red. masses -- 3.1868 2.4480 1.8557 Frc consts -- 0.0054 0.0130 0.0397 IR Inten -- 0.4395 0.0650 0.6426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.05 -0.03 0.02 -0.03 0.03 -0.05 -0.05 2 6 -0.03 -0.07 0.01 0.02 -0.01 0.04 0.05 -0.02 -0.03 3 1 -0.10 -0.15 0.01 0.10 0.05 0.03 0.08 -0.03 -0.04 4 6 0.02 -0.06 0.08 -0.02 -0.01 -0.03 0.15 0.00 -0.04 5 6 0.25 0.06 0.09 0.22 -0.03 -0.09 0.01 -0.03 -0.02 6 1 0.31 0.14 -0.07 0.41 -0.12 -0.29 -0.28 0.16 0.22 7 1 0.27 0.06 0.14 0.06 -0.06 -0.15 0.34 0.07 -0.02 8 1 0.35 0.07 0.24 0.37 0.09 0.13 -0.15 -0.32 -0.25 9 1 -0.06 -0.08 -0.03 -0.13 -0.01 -0.18 0.25 0.09 0.07 10 1 -0.02 -0.14 0.24 -0.10 0.01 0.10 0.25 -0.03 -0.17 11 6 -0.04 0.00 -0.12 0.02 -0.06 0.18 -0.02 0.07 0.04 12 1 -0.05 -0.05 -0.11 0.08 -0.13 0.30 0.10 -0.03 0.26 13 1 -0.08 -0.02 -0.25 0.10 -0.06 0.12 -0.01 0.04 -0.19 14 1 -0.01 0.14 -0.11 -0.14 -0.05 0.22 -0.22 0.27 0.12 15 6 0.07 -0.05 0.17 -0.03 0.02 -0.15 0.08 -0.04 -0.04 16 1 0.09 -0.13 0.25 -0.03 0.06 -0.20 0.09 -0.07 0.00 17 1 0.06 -0.07 0.16 -0.03 0.08 -0.18 0.06 -0.02 -0.08 18 1 0.11 0.06 0.19 -0.01 -0.07 -0.18 0.14 -0.02 -0.05 19 35 -0.05 0.03 -0.05 -0.03 0.01 0.02 -0.05 0.01 0.02 20 1 -0.01 -0.17 0.02 -0.06 0.09 0.00 0.03 -0.07 -0.05 4 5 6 A A A Frequencies -- 207.5661 232.6757 242.3216 Red. masses -- 1.2238 1.5228 1.8952 Frc consts -- 0.0311 0.0486 0.0656 IR Inten -- 0.0207 0.3585 1.1115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 -0.02 0.01 0.04 0.02 0.00 -0.05 2 6 0.01 -0.01 0.04 -0.03 -0.01 0.04 0.02 0.03 -0.05 3 1 -0.01 -0.02 0.04 -0.08 -0.06 0.04 0.06 0.09 -0.04 4 6 0.06 0.00 0.02 -0.02 -0.01 0.03 -0.02 0.04 -0.05 5 6 0.04 -0.05 -0.00 -0.01 -0.11 -0.02 -0.03 0.16 0.01 6 1 -0.03 -0.03 0.08 0.12 -0.26 -0.07 0.04 0.14 -0.08 7 1 0.13 -0.02 -0.05 -0.19 -0.15 -0.11 -0.14 0.11 0.13 8 1 0.01 -0.16 -0.05 0.04 -0.01 0.05 -0.01 0.32 0.05 9 1 0.09 0.05 0.04 -0.02 0.01 0.01 -0.02 -0.02 -0.04 10 1 0.10 -0.01 -0.03 -0.02 0.01 0.01 -0.04 0.03 -0.01 11 6 0.02 0.01 -0.02 -0.09 0.09 -0.03 0.05 -0.05 0.05 12 1 -0.14 0.33 -0.41 -0.04 0.04 0.06 0.03 0.02 -0.01 13 1 -0.14 0.04 0.43 -0.15 0.06 -0.22 0.08 -0.02 0.21 14 1 0.37 -0.36 -0.17 -0.13 0.28 0.01 0.06 -0.21 0.02 15 6 -0.02 -0.01 -0.05 0.05 0.04 -0.03 0.13 0.03 0.02 16 1 -0.11 0.02 0.07 -0.07 -0.04 0.35 0.06 -0.11 0.43 17 1 -0.13 -0.03 -0.19 -0.20 0.04 -0.39 -0.08 0.02 -0.27 18 1 0.13 -0.02 -0.09 0.49 0.13 -0.11 0.54 0.24 -0.01 19 35 -0.02 0.01 0.00 0.02 -0.00 0.00 -0.03 -0.04 0.01 20 1 -0.04 0.02 0.04 -0.05 0.04 0.05 0.01 -0.04 -0.06 7 8 9 A A A Frequencies -- 257.3384 308.4037 342.3222 Red. masses -- 1.4175 2.9927 1.8510 Frc consts -- 0.0553 0.1677 0.1278 IR Inten -- 0.6826 3.6322 0.1628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.00 -0.11 -0.08 -0.03 -0.01 -0.00 2 6 -0.07 -0.01 0.02 -0.03 -0.09 -0.12 -0.07 -0.03 -0.01 3 1 -0.08 0.01 0.03 0.00 -0.07 -0.12 -0.08 -0.03 -0.01 4 6 -0.10 -0.01 -0.01 0.03 -0.08 -0.07 -0.01 -0.02 -0.01 5 6 0.03 0.03 -0.02 -0.02 0.08 0.02 -0.00 0.01 0.00 6 1 -0.29 0.38 0.13 0.03 0.09 -0.07 0.02 0.01 -0.02 7 1 0.56 0.19 -0.03 -0.11 0.03 0.18 -0.02 0.00 0.02 8 1 -0.05 -0.42 -0.14 -0.01 0.25 0.03 0.01 0.04 0.02 9 1 -0.15 -0.00 -0.08 0.07 -0.09 -0.02 0.00 0.02 0.00 10 1 -0.13 -0.03 0.06 0.07 -0.14 -0.07 0.02 -0.05 -0.02 11 6 -0.03 -0.08 0.01 -0.15 -0.04 0.08 -0.17 0.04 0.06 12 1 -0.03 -0.14 0.03 -0.04 0.16 0.13 -0.16 0.30 -0.05 13 1 0.03 -0.07 -0.01 -0.27 -0.04 0.24 -0.31 0.04 0.31 14 1 -0.05 -0.07 0.02 -0.26 -0.17 0.09 -0.08 -0.16 0.01 15 6 -0.00 0.04 -0.01 -0.12 -0.15 0.00 0.17 0.05 -0.03 16 1 -0.04 0.01 0.12 -0.29 -0.07 0.24 0.39 -0.04 -0.34 17 1 -0.09 0.06 -0.14 -0.26 -0.35 -0.17 0.39 0.28 0.23 18 1 0.16 0.07 -0.04 0.03 -0.07 -0.01 -0.08 -0.03 0.01 19 35 0.03 0.00 -0.00 0.05 0.07 0.02 0.02 -0.01 -0.00 20 1 -0.04 0.04 0.04 0.11 -0.10 -0.10 -0.01 -0.01 -0.00 10 11 12 A A A Frequencies -- 374.5652 414.0310 545.1428 Red. masses -- 2.8291 2.0507 2.7683 Frc consts -- 0.2339 0.2071 0.4847 IR Inten -- 0.2649 0.7721 5.4383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.14 0.22 -0.09 0.04 0.06 -0.07 -0.11 -0.10 2 6 -0.02 -0.00 0.14 -0.12 -0.02 0.03 -0.08 0.14 -0.08 3 1 -0.18 0.11 0.22 -0.17 -0.03 0.04 -0.05 0.07 -0.11 4 6 -0.03 0.05 -0.06 0.16 0.04 -0.03 -0.04 0.21 0.14 5 6 -0.05 0.13 -0.05 0.02 0.03 -0.01 0.01 -0.04 0.05 6 1 -0.04 0.16 -0.10 0.08 -0.09 0.01 0.08 -0.28 0.16 7 1 -0.10 0.10 0.08 -0.16 -0.03 0.03 -0.03 0.01 -0.37 8 1 -0.05 0.24 -0.05 -0.02 0.19 -0.06 0.07 -0.27 0.12 9 1 -0.04 0.07 -0.08 0.35 0.31 0.17 -0.04 0.17 0.15 10 1 -0.06 0.08 -0.06 0.41 -0.14 -0.27 -0.00 0.16 0.14 11 6 0.03 0.02 -0.02 -0.04 -0.16 -0.04 -0.01 -0.04 -0.02 12 1 -0.04 -0.08 -0.06 -0.08 -0.37 0.00 -0.06 -0.23 0.00 13 1 0.05 0.00 -0.16 0.17 -0.14 -0.11 0.28 0.02 0.06 14 1 0.13 0.16 -0.03 -0.08 -0.15 -0.03 -0.10 -0.23 -0.03 15 6 0.06 -0.17 -0.10 -0.03 0.08 0.01 0.05 -0.15 -0.03 16 1 0.05 -0.07 -0.27 0.01 0.03 0.01 0.14 -0.27 -0.02 17 1 0.02 0.05 -0.22 -0.03 0.15 -0.00 0.06 -0.03 -0.04 18 1 0.13 -0.50 -0.22 0.01 0.07 0.00 0.12 -0.09 -0.03 19 35 0.00 0.02 -0.01 0.01 0.00 -0.00 0.01 0.01 0.01 20 1 -0.04 -0.10 0.25 -0.10 0.08 0.08 0.04 -0.18 -0.14 13 14 15 A A A Frequencies -- 621.1170 781.4569 789.9824 Red. masses -- 2.8805 1.9119 1.3739 Frc consts -- 0.6547 0.6879 0.5052 IR Inten -- 19.3705 5.6807 4.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.11 0.15 0.10 0.03 -0.10 0.01 0.00 -0.02 2 6 -0.04 0.04 -0.12 0.03 -0.09 0.13 0.05 -0.05 0.06 3 1 -0.20 0.01 -0.08 0.19 -0.09 0.08 0.05 -0.10 0.04 4 6 -0.00 0.05 0.04 -0.07 0.08 0.07 0.09 0.07 0.03 5 6 0.01 -0.01 0.03 -0.04 0.05 -0.07 0.02 0.04 -0.04 6 1 0.04 -0.12 0.08 0.06 0.10 -0.25 -0.10 -0.18 0.34 7 1 -0.02 0.00 -0.13 0.06 0.11 -0.22 -0.18 -0.01 -0.07 8 1 0.02 -0.10 0.04 0.12 -0.07 0.15 -0.22 0.11 -0.38 9 1 0.01 0.04 0.06 0.13 0.28 0.30 -0.25 -0.10 -0.38 10 1 0.02 -0.00 0.05 0.13 0.07 -0.25 -0.22 0.15 0.45 11 6 -0.10 -0.06 -0.01 -0.06 -0.07 0.02 -0.07 -0.06 -0.01 12 1 0.04 -0.02 0.16 -0.15 -0.02 -0.14 -0.09 -0.06 -0.05 13 1 -0.03 -0.03 0.12 -0.28 -0.13 -0.18 -0.12 -0.08 -0.07 14 1 -0.35 -0.22 0.03 0.18 0.19 -0.01 -0.01 0.00 -0.02 15 6 0.02 0.01 0.00 0.03 -0.03 -0.02 0.00 0.01 -0.01 16 1 -0.23 0.37 -0.06 -0.07 0.03 0.09 -0.02 0.01 0.04 17 1 -0.09 -0.17 -0.12 0.06 -0.32 0.08 0.02 -0.08 0.04 18 1 -0.00 -0.28 -0.08 -0.12 0.14 0.06 -0.05 0.09 0.03 19 35 -0.02 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.41 0.03 0.10 0.01 0.08 -0.07 -0.05 0.06 0.01 16 17 18 A A A Frequencies -- 891.2489 960.2112 992.0078 Red. masses -- 1.9225 1.5919 1.7244 Frc consts -- 0.8998 0.8648 0.9998 IR Inten -- 4.2056 1.6781 4.3899 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 -0.08 0.01 0.07 0.02 -0.02 0.06 0.05 2 6 -0.11 0.10 0.08 -0.08 -0.07 0.01 0.14 0.06 0.02 3 1 -0.07 0.20 0.10 -0.33 -0.29 0.02 0.00 0.02 0.05 4 6 0.01 -0.05 -0.08 -0.01 -0.04 0.07 0.02 0.05 -0.04 5 6 0.04 -0.08 0.06 -0.00 0.05 -0.08 -0.02 -0.06 0.04 6 1 -0.07 0.07 0.08 -0.02 -0.02 0.00 -0.00 0.15 -0.16 7 1 0.02 -0.14 0.43 -0.06 0.04 -0.13 0.14 -0.04 0.23 8 1 -0.06 0.16 -0.07 -0.06 0.04 -0.15 0.08 0.02 0.18 9 1 -0.06 0.11 -0.19 -0.01 0.08 0.05 0.02 -0.08 -0.02 10 1 -0.03 -0.02 -0.05 0.06 -0.17 0.10 -0.10 0.35 -0.15 11 6 -0.05 0.04 0.04 0.09 0.07 -0.02 -0.07 -0.07 -0.08 12 1 -0.30 -0.30 -0.15 0.27 0.13 0.20 0.12 0.09 0.11 13 1 0.29 0.09 -0.04 0.17 0.12 0.21 -0.17 -0.07 0.06 14 1 0.19 -0.01 -0.03 -0.19 -0.14 0.03 -0.32 -0.16 -0.02 15 6 0.05 -0.08 -0.04 0.01 -0.07 -0.05 -0.04 -0.08 -0.04 16 1 -0.02 -0.08 0.10 0.06 -0.24 0.14 0.18 -0.40 0.09 17 1 0.09 -0.36 0.08 0.12 -0.23 0.14 0.10 0.07 0.12 18 1 -0.08 0.12 0.05 -0.07 0.25 0.07 0.04 0.22 0.04 19 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.06 0.16 -0.05 -0.08 0.34 0.12 -0.10 0.32 0.15 19 20 21 A A A Frequencies -- 1009.7217 1037.5825 1050.3908 Red. masses -- 1.5213 1.4626 1.4140 Frc consts -- 0.9138 0.9277 0.9192 IR Inten -- 1.4617 9.0457 5.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.01 -0.07 -0.04 0.00 0.09 -0.03 2 6 0.05 0.02 0.04 -0.01 -0.04 0.04 -0.02 0.01 -0.00 3 1 -0.01 -0.29 -0.03 -0.20 -0.16 0.06 0.21 -0.22 -0.13 4 6 0.06 -0.04 0.10 -0.04 0.09 -0.03 -0.04 0.00 0.09 5 6 -0.05 -0.00 -0.10 0.03 -0.07 0.04 0.04 -0.04 -0.07 6 1 -0.04 0.24 -0.33 -0.06 0.09 0.03 -0.12 0.16 -0.02 7 1 0.11 0.02 0.10 0.03 -0.10 0.33 -0.03 -0.12 0.35 8 1 0.05 0.09 0.03 -0.01 0.12 0.00 -0.10 0.27 -0.25 9 1 0.03 -0.22 0.09 -0.08 0.32 -0.13 -0.06 0.34 -0.01 10 1 -0.09 0.24 0.04 -0.04 0.19 -0.14 0.04 -0.02 -0.02 11 6 -0.08 0.06 -0.03 0.05 -0.00 -0.06 0.02 -0.02 0.00 12 1 -0.17 -0.31 0.01 0.27 0.17 0.16 0.06 0.10 0.00 13 1 0.44 0.16 0.14 -0.07 0.00 0.13 -0.12 -0.04 -0.01 14 1 -0.13 -0.30 -0.06 -0.24 -0.09 0.01 0.01 0.06 0.02 15 6 0.01 0.04 0.02 0.06 0.06 0.00 -0.03 -0.06 0.07 16 1 -0.07 0.16 -0.04 -0.18 0.35 -0.00 0.12 -0.14 -0.13 17 1 -0.05 -0.01 -0.05 -0.03 -0.24 -0.04 -0.07 0.32 -0.09 18 1 -0.01 -0.08 -0.02 -0.13 -0.05 0.01 0.21 -0.31 -0.07 19 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.04 -0.14 -0.04 -0.24 -0.22 -0.04 0.20 -0.08 -0.13 22 23 24 A A A Frequencies -- 1096.9334 1154.3608 1157.6178 Red. masses -- 1.8608 1.9194 2.0465 Frc consts -- 1.3192 1.5070 1.6159 IR Inten -- 1.1371 14.6265 1.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 -0.03 -0.06 -0.09 0.07 0.11 -0.10 -0.05 2 6 0.03 0.09 0.02 -0.04 0.11 -0.09 0.06 0.14 0.10 3 1 0.05 0.20 0.04 0.01 0.27 -0.05 -0.11 0.34 0.21 4 6 0.02 -0.07 0.01 0.04 -0.00 0.13 -0.08 -0.10 0.04 5 6 -0.01 0.03 -0.02 -0.00 -0.06 -0.10 0.05 0.04 -0.04 6 1 0.03 -0.06 0.01 -0.10 0.23 -0.21 -0.02 -0.09 0.18 7 1 -0.03 0.04 -0.15 0.06 -0.08 0.26 -0.14 -0.02 -0.04 8 1 -0.01 -0.05 -0.03 -0.02 0.21 -0.11 -0.10 0.05 -0.25 9 1 0.06 -0.20 0.08 0.02 -0.17 0.13 0.06 0.12 0.19 10 1 0.04 -0.16 0.07 0.02 -0.04 0.19 0.13 -0.37 -0.02 11 6 -0.01 -0.04 -0.04 0.03 -0.07 0.03 -0.03 -0.03 -0.07 12 1 0.09 0.10 0.04 0.06 0.17 -0.06 0.10 0.05 0.09 13 1 -0.14 -0.05 0.00 -0.30 -0.14 -0.12 -0.09 -0.02 0.09 14 1 -0.14 -0.01 -0.00 0.10 0.23 0.05 -0.29 -0.13 -0.02 15 6 0.11 -0.09 0.05 0.06 0.04 -0.06 -0.06 0.05 -0.03 16 1 -0.13 0.25 -0.06 -0.13 0.14 0.13 0.07 -0.12 -0.01 17 1 -0.03 -0.32 -0.10 0.07 -0.29 0.05 0.02 0.20 0.05 18 1 -0.01 -0.43 -0.02 -0.20 0.20 0.05 0.03 0.24 0.00 19 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.55 -0.12 -0.03 0.19 0.14 0.09 -0.14 -0.32 -0.07 25 26 27 A A A Frequencies -- 1197.5874 1238.1646 1312.7932 Red. masses -- 1.7671 1.4371 1.2120 Frc consts -- 1.4932 1.2980 1.2307 IR Inten -- 7.2754 42.6055 1.6409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.09 -0.07 -0.04 -0.06 -0.00 0.02 0.07 2 6 0.13 -0.02 -0.05 -0.02 0.04 0.12 -0.03 0.02 0.02 3 1 0.44 -0.08 -0.16 0.13 0.01 0.07 0.52 -0.06 -0.16 4 6 -0.13 -0.01 0.00 0.03 -0.04 -0.03 0.04 -0.02 -0.01 5 6 0.08 0.02 0.00 -0.02 0.03 0.02 -0.07 0.00 0.01 6 1 -0.04 -0.10 0.27 0.05 -0.06 -0.00 0.05 0.01 -0.16 7 1 -0.14 -0.05 0.02 0.01 0.05 -0.11 0.07 0.05 -0.03 8 1 -0.10 0.07 -0.24 0.02 -0.09 0.07 0.06 -0.10 0.18 9 1 0.03 0.24 0.16 -0.01 -0.01 -0.08 -0.14 0.36 -0.32 10 1 0.10 -0.14 -0.23 -0.01 -0.03 0.02 0.06 -0.24 0.20 11 6 -0.06 0.04 -0.01 0.01 -0.01 -0.06 -0.01 0.00 -0.03 12 1 -0.14 -0.19 -0.02 0.16 0.08 0.10 0.05 0.02 0.04 13 1 0.21 0.09 0.01 -0.06 0.00 0.12 0.03 0.02 0.06 14 1 -0.00 -0.16 -0.06 -0.20 -0.06 -0.01 -0.07 -0.04 -0.02 15 6 0.06 0.00 -0.02 0.04 0.01 0.04 -0.00 0.00 -0.06 16 1 -0.11 0.13 0.09 -0.05 0.14 -0.02 -0.01 -0.08 0.10 17 1 0.03 -0.21 0.01 -0.05 -0.03 -0.08 0.08 -0.10 0.09 18 1 -0.13 0.02 0.03 -0.01 -0.17 -0.01 -0.06 0.15 0.01 19 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.07 0.29 0.16 0.76 0.39 -0.09 0.00 -0.40 -0.06 28 29 30 A A A Frequencies -- 1332.2457 1355.7863 1394.0822 Red. masses -- 1.2424 1.4190 1.3790 Frc consts -- 1.2992 1.5368 1.5790 IR Inten -- 1.1942 0.4711 1.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 -0.00 0.04 0.01 0.04 -0.05 -0.01 2 6 0.03 -0.06 -0.03 -0.08 -0.13 0.02 -0.08 0.01 -0.03 3 1 0.01 0.42 0.11 0.41 0.60 0.10 0.28 0.21 -0.08 4 6 0.01 0.05 0.02 -0.01 0.06 0.00 0.04 -0.12 0.06 5 6 -0.05 -0.04 -0.00 0.03 -0.02 -0.02 0.01 0.03 0.04 6 1 -0.03 0.12 -0.18 -0.06 0.06 0.05 0.09 0.02 -0.08 7 1 0.11 0.01 0.01 -0.03 -0.05 0.08 -0.05 0.05 -0.24 8 1 0.03 0.08 0.10 -0.01 0.09 -0.08 -0.12 -0.02 -0.15 9 1 -0.10 0.25 -0.16 0.11 -0.37 0.25 -0.07 0.28 -0.14 10 1 0.13 -0.39 0.29 -0.05 0.13 0.00 -0.18 0.56 -0.30 11 6 -0.01 0.03 -0.01 0.00 0.04 -0.06 0.00 -0.02 -0.02 12 1 -0.02 -0.07 0.02 0.11 -0.03 0.12 0.08 0.10 0.03 13 1 0.06 0.04 -0.00 0.09 0.08 0.14 0.07 0.01 0.07 14 1 -0.03 -0.10 -0.03 -0.10 -0.09 -0.04 0.00 0.10 0.00 15 6 -0.00 -0.00 0.05 -0.01 0.00 -0.01 -0.00 0.00 0.02 16 1 0.00 0.08 -0.10 0.03 -0.08 0.03 0.00 0.04 -0.05 17 1 -0.07 0.13 -0.07 0.02 -0.03 0.04 -0.03 0.05 -0.02 18 1 0.05 -0.10 0.00 0.01 0.00 -0.02 0.03 -0.00 0.01 19 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 1 -0.23 0.46 0.16 0.10 -0.20 -0.08 -0.26 0.24 0.14 31 32 33 A A A Frequencies -- 1413.3193 1436.6571 1442.5376 Red. masses -- 1.3360 1.2596 1.2417 Frc consts -- 1.5724 1.5317 1.5223 IR Inten -- 1.2631 2.4573 5.2405 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.01 0.02 -0.03 -0.01 -0.00 0.00 -0.00 2 6 -0.09 0.05 0.04 -0.01 0.03 0.01 0.00 -0.01 -0.01 3 1 0.45 -0.34 -0.23 0.08 -0.15 -0.07 -0.03 0.13 0.04 4 6 -0.01 0.04 -0.05 -0.01 0.02 -0.03 0.01 -0.03 0.03 5 6 0.00 0.01 -0.03 0.00 -0.01 -0.00 -0.02 0.06 -0.11 6 1 -0.03 -0.11 0.15 -0.03 0.02 0.02 -0.06 -0.36 0.35 7 1 0.02 -0.02 0.17 -0.01 -0.02 0.01 0.03 -0.02 0.48 8 1 0.09 -0.04 0.10 0.02 0.01 0.02 0.28 -0.27 0.33 9 1 0.08 -0.32 0.13 0.05 -0.09 0.08 -0.01 0.13 -0.02 10 1 0.02 -0.10 0.05 0.01 -0.12 0.09 -0.05 0.11 -0.02 11 6 0.06 0.01 -0.00 -0.07 -0.06 -0.02 -0.04 -0.02 -0.01 12 1 -0.08 -0.10 -0.12 0.21 0.31 0.19 0.11 0.12 0.12 13 1 -0.23 -0.03 0.01 0.37 0.05 0.11 0.17 0.02 0.01 14 1 -0.24 -0.05 0.06 0.29 0.25 -0.06 0.17 0.07 -0.05 15 6 -0.01 -0.00 0.02 -0.03 0.09 0.01 0.01 -0.04 0.01 16 1 -0.01 0.06 -0.07 0.26 -0.27 0.00 -0.08 0.12 -0.05 17 1 -0.01 0.09 0.01 -0.06 -0.36 0.06 -0.01 0.14 -0.06 18 1 0.08 0.01 0.01 0.09 -0.32 -0.13 -0.03 0.14 0.06 19 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.32 0.28 0.17 -0.10 0.10 0.06 -0.01 0.03 0.01 34 35 36 A A A Frequencies -- 1444.2916 1517.4697 1518.3403 Red. masses -- 1.2386 1.0500 1.0591 Frc consts -- 1.5222 1.4245 1.4385 IR Inten -- 9.0881 5.3472 3.8116 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.02 -0.00 -0.02 -0.02 0.00 0.01 2 6 -0.01 0.02 0.02 -0.00 0.01 -0.00 0.01 -0.00 -0.00 3 1 0.07 -0.16 -0.05 -0.02 -0.02 -0.01 -0.03 0.03 0.02 4 6 -0.01 0.03 -0.03 0.00 0.01 0.03 0.00 0.01 0.04 5 6 0.01 -0.03 0.04 0.01 -0.00 -0.01 0.01 -0.00 -0.01 6 1 -0.01 0.16 -0.11 -0.14 0.09 0.12 -0.14 0.10 0.11 7 1 -0.04 -0.01 -0.17 -0.08 -0.01 -0.09 -0.11 -0.02 -0.07 8 1 -0.09 0.10 -0.11 0.10 0.06 0.12 0.09 0.02 0.12 9 1 0.05 -0.15 0.08 -0.19 -0.16 -0.21 -0.24 -0.17 -0.26 10 1 0.03 -0.13 0.08 0.19 -0.05 -0.25 0.25 -0.07 -0.30 11 6 -0.05 -0.04 -0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.01 12 1 0.16 0.16 0.17 0.06 -0.24 0.20 -0.06 -0.06 -0.06 13 1 0.26 0.04 0.17 -0.17 0.01 0.23 -0.00 0.02 0.16 14 1 0.23 0.24 -0.05 0.19 0.10 -0.05 -0.06 0.15 0.03 15 6 0.02 -0.10 0.00 0.01 0.01 -0.03 -0.04 -0.01 0.01 16 1 -0.26 0.33 -0.11 -0.14 -0.08 0.45 0.01 0.16 -0.35 17 1 0.03 0.37 -0.08 0.12 0.27 0.08 0.08 -0.26 0.21 18 1 -0.03 0.39 0.15 -0.23 -0.29 -0.05 0.47 0.18 -0.06 19 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.03 -0.00 0.00 -0.06 0.04 0.01 0.05 -0.02 -0.01 37 38 39 A A A Frequencies -- 1524.4515 1528.7726 1534.5405 Red. masses -- 1.0463 1.0492 1.0594 Frc consts -- 1.4326 1.4447 1.4698 IR Inten -- 8.8032 7.9911 2.4857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 3 1 -0.04 0.00 -0.00 -0.04 0.04 0.03 -0.01 0.03 0.02 4 6 -0.00 -0.01 -0.02 0.01 -0.00 -0.02 -0.02 0.03 0.03 5 6 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.03 0.02 0.01 6 1 0.11 -0.10 -0.07 -0.12 0.20 0.01 0.36 -0.39 -0.17 7 1 0.09 0.02 0.07 -0.30 -0.09 0.01 0.39 0.10 0.22 8 1 -0.06 -0.02 -0.08 0.08 -0.20 0.08 -0.21 0.01 -0.25 9 1 0.16 0.15 0.17 0.09 0.13 0.08 -0.15 -0.18 -0.12 10 1 -0.17 0.06 0.20 -0.10 0.01 0.16 0.18 -0.08 -0.20 11 6 -0.00 0.01 -0.01 0.02 -0.04 -0.00 0.00 -0.02 -0.00 12 1 0.05 -0.13 0.13 -0.22 0.09 -0.38 -0.09 0.12 -0.19 13 1 -0.11 -0.00 0.04 0.23 0.05 0.27 0.18 0.03 0.11 14 1 0.14 -0.02 -0.05 -0.37 0.39 0.16 -0.17 0.21 0.08 15 6 -0.03 -0.00 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.01 16 1 -0.26 0.20 0.14 -0.08 -0.00 0.18 -0.06 -0.00 0.12 17 1 0.34 0.03 0.49 0.08 0.10 0.08 0.05 0.08 0.05 18 1 0.43 -0.15 -0.17 -0.04 -0.12 -0.03 -0.03 -0.07 -0.02 19 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.01 0.04 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.01 40 41 42 A A A Frequencies -- 1539.4443 1544.9766 3029.1907 Red. masses -- 1.0438 1.0530 1.0812 Frc consts -- 1.4574 1.4809 5.8451 IR Inten -- 5.1422 2.5778 11.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 2 6 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.02 -0.07 3 1 0.04 0.01 0.01 -0.03 -0.01 -0.01 0.25 -0.25 0.86 4 6 -0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 0.02 5 6 -0.01 -0.03 -0.01 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 6 1 -0.20 -0.02 0.28 -0.05 -0.18 0.20 0.03 0.02 0.02 7 1 0.23 0.09 -0.26 0.37 0.12 -0.15 0.00 -0.01 -0.00 8 1 0.13 0.46 0.19 0.06 0.43 0.10 -0.05 -0.00 0.03 9 1 -0.01 -0.01 -0.02 0.11 0.15 0.12 0.23 -0.02 -0.16 10 1 -0.00 0.03 -0.06 -0.14 0.06 0.12 -0.11 -0.06 -0.06 11 6 -0.00 -0.01 0.03 0.01 -0.00 -0.03 0.00 -0.00 0.01 12 1 -0.01 0.36 -0.17 -0.07 -0.29 0.01 -0.01 -0.00 0.01 13 1 0.25 -0.02 -0.34 -0.14 0.03 0.42 -0.00 0.01 0.00 14 1 -0.15 -0.17 0.03 0.00 0.32 0.03 -0.03 0.02 -0.12 15 6 -0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.00 0.00 16 1 -0.13 0.05 0.15 0.10 -0.05 -0.12 0.01 0.01 0.01 17 1 0.12 0.10 0.14 -0.10 -0.09 -0.12 -0.01 0.00 0.01 18 1 0.04 -0.07 -0.04 -0.05 0.08 0.04 -0.00 0.00 -0.02 19 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.01 -0.02 -0.01 0.01 -0.04 -0.01 -0.02 0.02 -0.07 43 44 45 A A A Frequencies -- 3046.3140 3048.6305 3052.9885 Red. masses -- 1.0684 1.0378 1.0375 Frc consts -- 5.8418 5.6829 5.6975 IR Inten -- 31.3256 15.5833 19.3170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 -0.08 0.09 -0.29 0.01 -0.01 0.03 -0.01 0.01 -0.02 4 6 -0.04 0.02 0.05 -0.01 0.00 0.01 -0.01 0.00 0.01 5 6 0.01 -0.00 -0.01 0.01 -0.02 0.04 -0.00 0.01 -0.02 6 1 0.03 0.02 0.02 -0.41 -0.26 -0.27 0.21 0.13 0.14 7 1 -0.01 0.03 0.01 -0.13 0.44 0.08 0.07 -0.24 -0.04 8 1 -0.09 -0.00 0.06 0.38 0.00 -0.25 -0.25 0.00 0.17 9 1 0.68 -0.08 -0.50 0.17 -0.02 -0.12 0.13 -0.02 -0.10 10 1 -0.22 -0.13 -0.11 -0.03 -0.02 -0.01 -0.05 -0.03 -0.03 11 6 0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 12 1 -0.16 0.06 0.12 0.18 -0.06 -0.14 0.32 -0.12 -0.24 13 1 0.03 -0.14 0.02 -0.04 0.20 -0.03 -0.06 0.35 -0.05 14 1 -0.03 0.02 -0.14 0.08 -0.05 0.31 0.12 -0.07 0.46 15 6 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.02 -0.00 16 1 0.00 0.00 0.00 -0.07 -0.05 -0.03 -0.24 -0.19 -0.11 17 1 0.00 0.00 -0.00 0.04 -0.00 -0.03 0.15 -0.02 -0.10 18 1 0.00 -0.00 0.01 0.01 -0.01 0.05 0.05 -0.06 0.22 19 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.01 -0.01 0.02 0.00 -0.00 0.01 -0.01 0.01 -0.03 46 47 48 A A A Frequencies -- 3057.4606 3096.2253 3112.7228 Red. masses -- 1.0380 1.0952 1.0951 Frc consts -- 5.7172 6.1862 6.2513 IR Inten -- 23.1473 2.3797 10.0574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.05 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 0.01 -0.01 0.03 0.01 -0.01 0.04 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.01 -0.07 -0.03 -0.02 -0.02 -0.00 -0.00 5 6 -0.00 -0.00 0.01 0.04 0.03 0.00 -0.02 0.01 0.01 6 1 -0.04 -0.03 -0.03 -0.27 -0.17 -0.18 0.05 0.04 0.04 7 1 -0.02 0.06 0.01 0.07 -0.18 -0.03 0.04 -0.15 -0.02 8 1 0.08 -0.00 -0.06 -0.22 0.01 0.16 0.18 0.00 -0.13 9 1 -0.08 0.01 0.06 0.19 -0.03 -0.15 0.08 -0.01 -0.06 10 1 0.03 0.02 0.01 0.62 0.40 0.36 0.11 0.07 0.07 11 6 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.04 12 1 -0.19 0.07 0.14 -0.08 0.03 0.05 0.18 -0.07 -0.12 13 1 0.03 -0.14 0.02 0.01 -0.03 0.00 -0.04 0.20 -0.02 14 1 -0.07 0.05 -0.29 0.01 -0.01 0.05 -0.08 0.05 -0.30 15 6 0.00 0.05 -0.00 0.00 0.00 -0.00 0.03 0.01 0.04 16 1 -0.46 -0.36 -0.22 0.00 0.00 0.00 -0.25 -0.21 -0.11 17 1 0.31 -0.04 -0.22 -0.01 0.00 0.00 -0.04 0.01 0.04 18 1 0.11 -0.13 0.48 0.00 -0.00 0.02 -0.09 0.12 -0.41 19 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.01 -0.01 0.02 -0.06 0.11 -0.18 0.58 49 50 51 A A A Frequencies -- 3113.5346 3117.3685 3121.0462 Red. masses -- 1.1004 1.1009 1.1021 Frc consts -- 6.2848 6.3033 6.3252 IR Inten -- 26.4996 37.6315 46.4649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 3 1 -0.01 0.01 -0.05 0.02 -0.02 0.06 0.01 -0.01 0.02 4 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 5 6 0.01 -0.06 -0.03 0.01 -0.04 -0.03 -0.08 -0.01 0.01 6 1 0.23 0.13 0.15 0.19 0.11 0.12 0.39 0.25 0.27 7 1 -0.18 0.61 0.09 -0.13 0.44 0.07 0.00 -0.08 -0.01 8 1 -0.19 -0.01 0.13 -0.17 -0.01 0.12 0.53 -0.00 -0.38 9 1 0.03 -0.01 -0.03 -0.05 0.01 0.03 0.14 -0.02 -0.11 10 1 0.21 0.13 0.12 0.07 0.04 0.04 0.27 0.17 0.16 11 6 -0.02 0.00 0.05 0.03 -0.02 -0.05 0.01 -0.00 -0.02 12 1 0.33 -0.12 -0.24 -0.43 0.15 0.31 -0.10 0.04 0.07 13 1 -0.01 0.06 0.00 -0.01 0.09 -0.03 -0.00 0.02 -0.01 14 1 -0.10 0.06 -0.36 0.11 -0.06 0.38 0.04 -0.02 0.14 15 6 -0.00 -0.00 -0.01 0.03 0.01 0.03 -0.01 -0.00 -0.02 16 1 0.05 0.04 0.02 -0.20 -0.16 -0.09 0.12 0.10 0.06 17 1 -0.01 0.00 0.00 -0.06 0.01 0.06 0.02 -0.00 -0.02 18 1 0.02 -0.02 0.08 -0.06 0.08 -0.28 0.04 -0.05 0.17 19 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.04 -0.13 0.02 -0.04 0.14 -0.02 0.03 -0.10 52 53 54 A A A Frequencies -- 3127.2034 3132.4986 3147.0181 Red. masses -- 1.0942 1.0996 1.1015 Frc consts -- 6.3049 6.3572 6.4275 IR Inten -- 32.5417 20.1332 18.6030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 -0.00 0.01 -0.02 0.00 -0.01 0.02 2 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 0.03 -0.02 0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.03 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 6 1 0.04 0.02 0.02 -0.05 -0.03 -0.03 0.00 0.00 0.00 7 1 -0.03 0.11 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 8 1 -0.09 -0.00 0.06 -0.08 -0.00 0.05 0.02 0.00 -0.02 9 1 -0.00 -0.00 0.00 -0.02 0.00 0.02 0.00 -0.00 -0.00 10 1 0.03 0.02 0.02 -0.03 -0.02 -0.02 0.01 0.00 0.00 11 6 -0.02 0.04 -0.02 0.03 -0.07 0.01 0.00 -0.00 0.00 12 1 0.09 -0.02 -0.07 -0.23 0.07 0.18 -0.01 0.00 0.00 13 1 0.07 -0.44 0.06 -0.12 0.71 -0.10 -0.01 0.05 -0.01 14 1 0.06 -0.03 0.23 -0.04 0.02 -0.19 -0.01 0.00 -0.03 15 6 -0.05 -0.01 -0.01 -0.04 -0.01 -0.02 -0.05 -0.01 0.07 16 1 0.23 0.19 0.11 0.28 0.23 0.13 0.05 0.05 0.04 17 1 0.29 -0.05 -0.21 0.14 -0.02 -0.11 0.66 -0.10 -0.45 18 1 0.04 -0.06 0.18 0.05 -0.08 0.26 -0.12 0.14 -0.46 19 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 0.12 -0.19 0.60 0.05 -0.08 0.24 -0.05 0.09 -0.27 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 35 and mass 78.91834 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 810.467238 1541.791568 2114.718752 X 0.998457 -0.055488 -0.002270 Y 0.055473 0.998441 -0.006161 Z 0.002609 0.006025 0.999978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10687 0.05618 0.04096 Rotational constants (GHZ): 2.22679 1.17055 0.85342 Zero-point vibrational energy 474220.7 (Joules/Mol) 113.34146 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.85 136.67 274.01 298.64 334.77 (Kelvin) 348.65 370.25 443.72 492.53 538.92 595.70 784.34 893.65 1124.34 1136.61 1282.31 1381.53 1427.28 1452.76 1492.85 1511.28 1578.24 1660.87 1665.55 1723.06 1781.44 1888.82 1916.80 1950.67 2005.77 2033.45 2067.03 2075.49 2078.01 2183.30 2184.55 2193.35 2199.56 2207.86 2214.92 2222.88 4358.33 4382.97 4386.30 4392.57 4399.00 4454.78 4478.51 4479.68 4485.20 4490.49 4499.35 4506.97 4527.86 Zero-point correction= 0.180621 (Hartree/Particle) Thermal correction to Energy= 0.189977 Thermal correction to Enthalpy= 0.190921 Thermal correction to Gibbs Free Energy= 0.145583 Sum of electronic and zero-point Energies= -2808.010065 Sum of electronic and thermal Energies= -2808.000709 Sum of electronic and thermal Enthalpies= -2807.999765 Sum of electronic and thermal Free Energies= -2808.045102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.212 33.438 95.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.359 Vibrational 117.435 27.476 24.869 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.953 3.555 Vibration 3 0.634 1.853 2.224 Vibration 4 0.641 1.829 2.065 Vibration 5 0.653 1.791 1.858 Vibration 6 0.659 1.775 1.786 Vibration 7 0.667 1.750 1.680 Vibration 8 0.698 1.658 1.371 Vibration 9 0.721 1.591 1.201 Vibration 10 0.746 1.524 1.061 Vibration 11 0.778 1.440 0.912 Vibration 12 0.900 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.108723D-66 -66.963677 -154.189565 Total V=0 0.130676D+17 16.116195 37.108911 Vib (Bot) 0.226293D-80 -80.645329 -185.692733 Vib (Bot) 1 0.386910D+01 0.587610 1.353023 Vib (Bot) 2 0.216253D+01 0.334961 0.771277 Vib (Bot) 3 0.105075D+01 0.021499 0.049503 Vib (Bot) 4 0.957809D+00 -0.018721 -0.043106 Vib (Bot) 5 0.845496D+00 -0.072888 -0.167831 Vib (Bot) 6 0.808316D+00 -0.092419 -0.212803 Vib (Bot) 7 0.755754D+00 -0.121619 -0.280039 Vib (Bot) 8 0.613700D+00 -0.212044 -0.488248 Vib (Bot) 9 0.541629D+00 -0.266298 -0.613174 Vib (Bot) 10 0.484533D+00 -0.314677 -0.724570 Vib (Bot) 11 0.426023D+00 -0.370567 -0.853261 Vib (Bot) 12 0.289214D+00 -0.538780 -1.240588 Vib (V=0) 0.271984D+03 2.434544 5.605744 Vib (V=0) 1 0.440128D+01 0.643579 1.481895 Vib (V=0) 2 0.271958D+01 0.434501 1.000476 Vib (V=0) 3 0.166365D+01 0.221061 0.509012 Vib (V=0) 4 0.158046D+01 0.198784 0.457717 Vib (V=0) 5 0.148227D+01 0.170929 0.393578 Vib (V=0) 6 0.145046D+01 0.161506 0.371881 Vib (V=0) 7 0.140618D+01 0.148041 0.340878 Vib (V=0) 8 0.129160D+01 0.111128 0.255881 Vib (V=0) 9 0.123713D+01 0.092416 0.212795 Vib (V=0) 10 0.119626D+01 0.077824 0.179197 Vib (V=0) 11 0.115688D+01 0.063290 0.145730 Vib (V=0) 12 0.107762D+01 0.032466 0.074755 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825656D+08 7.916799 18.229104 Rotational 0.581906D+06 5.764852 13.274063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001706 0.000015710 0.000008011 2 6 -0.000010621 0.000027634 0.000012841 3 1 -0.000002292 -0.000001914 -0.000004712 4 6 0.000000002 -0.000002175 -0.000000622 5 6 0.000004560 0.000001216 -0.000000077 6 1 -0.000001104 0.000002729 -0.000001731 7 1 0.000001648 -0.000000590 0.000000243 8 1 -0.000001712 0.000000354 -0.000001025 9 1 -0.000002167 0.000001898 0.000002076 10 1 0.000001792 0.000001382 0.000001705 11 6 0.000007468 -0.000030878 -0.000015261 12 1 -0.000001665 0.000002024 -0.000002271 13 1 -0.000000203 0.000002267 0.000001739 14 1 -0.000000748 0.000000644 0.000001046 15 6 -0.000000864 -0.000005915 0.000002004 16 1 0.000001548 0.000002167 0.000000344 17 1 0.000000748 -0.000001283 -0.000000227 18 1 -0.000000877 -0.000000527 0.000000265 19 35 0.000005739 -0.000012043 -0.000003227 20 1 0.000000455 -0.000002703 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030878 RMS 0.000007030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030949 RMS 0.000003813 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 --- 0.00176 0.00237 0.00274 0.00423 0.00444 Eigenvalues --- 0.03209 0.03628 0.03733 0.04166 0.04332 Eigenvalues --- 0.04553 0.04668 0.04720 0.04783 0.04868 Eigenvalues --- 0.04910 0.04964 0.05155 0.07656 0.08900 Eigenvalues --- 0.10944 0.12357 0.12503 0.12784 0.13016 Eigenvalues --- 0.13562 0.14272 0.14451 0.15102 0.15529 Eigenvalues --- 0.16397 0.17415 0.18399 0.20759 0.22881 Eigenvalues --- 0.25072 0.27893 0.28583 0.29645 0.31280 Eigenvalues --- 0.31709 0.32939 0.33477 0.33602 0.33762 Eigenvalues --- 0.33817 0.33902 0.34194 0.34394 0.34530 Eigenvalues --- 0.34644 0.34796 0.35010 0.35109 Angle between quadratic step and forces= 68.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010021 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90546 -0.00000 0.00000 -0.00001 -0.00001 2.90544 R2 2.87947 -0.00000 0.00000 -0.00003 -0.00003 2.87944 R3 3.81050 0.00001 0.00000 0.00013 0.00013 3.81062 R4 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R5 2.07738 -0.00000 0.00000 -0.00001 -0.00001 2.07737 R6 2.92358 -0.00001 0.00000 0.00000 0.00000 2.92358 R7 2.91880 -0.00003 0.00000 -0.00013 -0.00013 2.91867 R8 2.89838 -0.00000 0.00000 -0.00001 -0.00001 2.89837 R9 2.07526 0.00000 0.00000 0.00001 0.00001 2.07527 R10 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 R11 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R12 2.07052 -0.00000 0.00000 0.00000 0.00000 2.07052 R13 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 R14 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07045 R15 2.06732 0.00000 0.00000 0.00001 0.00001 2.06733 R16 2.07215 -0.00000 0.00000 0.00000 0.00000 2.07215 R17 2.07167 0.00000 0.00000 0.00001 0.00001 2.07168 R18 2.06540 0.00000 0.00000 0.00000 0.00000 2.06540 R19 2.06946 -0.00000 0.00000 -0.00000 -0.00000 2.06945 A1 2.01190 0.00000 0.00000 0.00001 0.00001 2.01191 A2 1.92273 -0.00000 0.00000 -0.00001 -0.00001 1.92271 A3 1.93137 -0.00000 0.00000 0.00003 0.00003 1.93140 A4 1.86617 0.00000 0.00000 -0.00003 -0.00003 1.86613 A5 1.92844 0.00000 0.00000 0.00004 0.00004 1.92848 A6 1.78894 -0.00000 0.00000 -0.00004 -0.00004 1.78890 A7 1.86797 -0.00000 0.00000 -0.00004 -0.00004 1.86792 A8 1.99220 0.00000 0.00000 -0.00000 -0.00000 1.99220 A9 1.91565 0.00000 0.00000 0.00002 0.00002 1.91566 A10 1.86649 0.00000 0.00000 -0.00001 -0.00001 1.86649 A11 1.87809 0.00000 0.00000 0.00006 0.00006 1.87815 A12 1.93805 -0.00000 0.00000 -0.00002 -0.00002 1.93803 A13 2.02301 -0.00001 0.00000 -0.00003 -0.00003 2.02299 A14 1.87397 0.00000 0.00000 -0.00000 -0.00000 1.87396 A15 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A16 1.90937 0.00000 0.00000 -0.00001 -0.00001 1.90935 A17 1.89759 0.00000 0.00000 0.00003 0.00003 1.89762 A18 1.85805 -0.00000 0.00000 0.00001 0.00001 1.85806 A19 1.96294 -0.00000 0.00000 -0.00001 -0.00001 1.96293 A20 1.92409 -0.00000 0.00000 -0.00001 -0.00001 1.92408 A21 1.94094 0.00000 0.00000 0.00002 0.00002 1.94097 A22 1.87315 0.00000 0.00000 0.00001 0.00001 1.87316 A23 1.88917 -0.00000 0.00000 -0.00001 -0.00001 1.88915 A24 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86985 A25 1.91724 0.00000 0.00000 0.00001 0.00001 1.91726 A26 1.95705 0.00000 0.00000 0.00004 0.00004 1.95709 A27 1.95236 0.00000 0.00000 0.00002 0.00002 1.95238 A28 1.87540 -0.00000 0.00000 -0.00004 -0.00004 1.87537 A29 1.87725 -0.00000 0.00000 -0.00003 -0.00003 1.87722 A30 1.88111 -0.00000 0.00000 -0.00001 -0.00001 1.88110 A31 1.92504 0.00000 0.00000 0.00002 0.00002 1.92506 A32 1.93411 -0.00000 0.00000 0.00000 0.00000 1.93411 A33 1.93746 -0.00000 0.00000 -0.00001 -0.00001 1.93745 A34 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A35 1.89231 -0.00000 0.00000 -0.00001 -0.00001 1.89229 A36 1.88914 0.00000 0.00000 -0.00000 -0.00000 1.88914 D1 -0.97464 -0.00000 0.00000 0.00009 0.00009 -0.97455 D2 -3.03615 0.00000 0.00000 0.00013 0.00013 -3.03602 D3 1.05861 0.00000 0.00000 0.00014 0.00014 1.05875 D4 1.13868 -0.00000 0.00000 0.00004 0.00004 1.13873 D5 -0.92283 -0.00000 0.00000 0.00008 0.00008 -0.92275 D6 -3.11126 0.00000 0.00000 0.00010 0.00010 -3.11117 D7 3.10453 -0.00000 0.00000 0.00001 0.00001 3.10454 D8 1.04302 -0.00000 0.00000 0.00005 0.00005 1.04307 D9 -1.14541 0.00000 0.00000 0.00006 0.00006 -1.14535 D10 -1.13688 -0.00000 0.00000 0.00012 0.00012 -1.13676 D11 3.06073 -0.00000 0.00000 0.00011 0.00011 3.06084 D12 0.96091 -0.00000 0.00000 0.00011 0.00011 0.96102 D13 3.00256 0.00000 0.00000 0.00016 0.00016 3.00272 D14 0.91699 0.00000 0.00000 0.00014 0.00014 0.91714 D15 -1.18283 0.00000 0.00000 0.00015 0.00015 -1.18268 D16 1.06864 0.00000 0.00000 0.00020 0.00020 1.06884 D17 -1.01693 0.00000 0.00000 0.00018 0.00018 -1.01675 D18 -3.11676 0.00000 0.00000 0.00019 0.00019 -3.11656 D19 -0.96454 -0.00000 0.00000 0.00006 0.00006 -0.96448 D20 -3.10442 -0.00000 0.00000 0.00009 0.00009 -3.10432 D21 1.17641 -0.00000 0.00000 0.00008 0.00008 1.17649 D22 -3.02689 0.00000 0.00000 0.00012 0.00012 -3.02677 D23 1.11641 0.00000 0.00000 0.00016 0.00016 1.11657 D24 -0.88595 0.00000 0.00000 0.00014 0.00014 -0.88581 D25 1.21202 -0.00000 0.00000 0.00006 0.00006 1.21208 D26 -0.92787 0.00000 0.00000 0.00010 0.00010 -0.92776 D27 -2.93023 0.00000 0.00000 0.00009 0.00009 -2.93014 D28 3.07932 -0.00000 0.00000 0.00002 0.00002 3.07934 D29 -1.11979 -0.00000 0.00000 0.00001 0.00001 -1.11978 D30 0.99593 0.00000 0.00000 0.00004 0.00004 0.99597 D31 -1.17701 -0.00000 0.00000 0.00001 0.00001 -1.17700 D32 0.90707 -0.00000 0.00000 -0.00000 -0.00000 0.90706 D33 3.02279 0.00000 0.00000 0.00003 0.00003 3.02282 D34 0.86017 -0.00000 0.00000 0.00002 0.00002 0.86019 D35 2.94424 -0.00000 0.00000 0.00001 0.00001 2.94426 D36 -1.22322 0.00000 0.00000 0.00004 0.00004 -1.22318 D37 -0.97714 0.00000 0.00000 0.00001 0.00001 -0.97713 D38 -3.06686 0.00000 0.00000 0.00001 0.00001 -3.06685 D39 1.14498 -0.00000 0.00000 0.00000 0.00000 1.14498 D40 1.14396 -0.00000 0.00000 -0.00002 -0.00002 1.14394 D41 -0.94576 -0.00000 0.00000 -0.00002 -0.00002 -0.94578 D42 -3.01711 -0.00000 0.00000 -0.00003 -0.00003 -3.01714 D43 -3.11672 0.00000 0.00000 0.00000 0.00000 -3.11671 D44 1.07675 0.00000 0.00000 0.00000 0.00000 1.07675 D45 -0.99460 0.00000 0.00000 -0.00001 -0.00001 -0.99460 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.660599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5237 -DE/DX = 0.0 ! ! R3 R(1,19) 2.0164 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0993 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5471 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5446 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5338 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0982 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0947 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0956 -DE/DX = 0.0 ! ! R15 R(11,13) 1.094 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0965 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0963 -DE/DX = 0.0 ! ! R18 R(15,17) 1.093 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,15) 115.2734 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.1642 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.6595 -DE/DX = 0.0 ! ! A4 A(15,1,19) 106.9234 -DE/DX = 0.0 ! ! A5 A(15,1,20) 110.4913 -DE/DX = 0.0 ! ! A6 A(19,1,20) 102.4986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0266 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.1448 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.7585 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.9421 -DE/DX = 0.0 ! ! A11 A(3,2,11) 107.6067 -DE/DX = 0.0 ! ! A12 A(4,2,11) 111.0421 -DE/DX = 0.0 ! ! A13 A(2,4,5) 115.91 -DE/DX = 0.0 ! ! A14 A(2,4,9) 107.3704 -DE/DX = 0.0 ! ! A15 A(2,4,10) 108.5755 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.3986 -DE/DX = 0.0 ! ! A17 A(5,4,10) 108.7241 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.4582 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.468 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.2421 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.2079 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.3238 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.2412 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.1342 -DE/DX = 0.0 ! ! A25 A(2,11,12) 109.85 -DE/DX = 0.0 ! ! A26 A(2,11,13) 112.1307 -DE/DX = 0.0 ! ! A27 A(2,11,14) 111.8619 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.4527 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.5585 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.7796 -DE/DX = 0.0 ! ! A31 A(1,15,16) 110.2964 -DE/DX = 0.0 ! ! A32 A(1,15,17) 110.8162 -DE/DX = 0.0 ! ! A33 A(1,15,18) 111.0082 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9602 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4212 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2396 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -55.8426 -DE/DX = 0.0 ! ! D2 D(15,1,2,4) -173.9585 -DE/DX = 0.0 ! ! D3 D(15,1,2,11) 60.6536 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 65.2417 -DE/DX = 0.0 ! ! D5 D(19,1,2,4) -52.8742 -DE/DX = 0.0 ! ! D6 D(19,1,2,11) -178.2621 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 177.8764 -DE/DX = 0.0 ! ! D8 D(20,1,2,4) 59.7606 -DE/DX = 0.0 ! ! D9 D(20,1,2,11) -65.6273 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -65.1385 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) 175.3672 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 55.0561 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 172.0341 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) 52.5398 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -67.7713 -DE/DX = 0.0 ! ! D16 D(20,1,15,16) 61.2283 -DE/DX = 0.0 ! ! D17 D(20,1,15,17) -58.266 -DE/DX = 0.0 ! ! D18 D(20,1,15,18) -178.5771 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) -55.2638 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -177.8701 -DE/DX = 0.0 ! ! D21 D(1,2,4,10) 67.4031 -DE/DX = 0.0 ! ! D22 D(3,2,4,5) -173.428 -DE/DX = 0.0 ! ! D23 D(3,2,4,9) 63.9658 -DE/DX = 0.0 ! ! D24 D(3,2,4,10) -50.7611 -DE/DX = 0.0 ! ! D25 D(11,2,4,5) 69.4435 -DE/DX = 0.0 ! ! D26 D(11,2,4,9) -53.1628 -DE/DX = 0.0 ! ! D27 D(11,2,4,10) -167.8896 -DE/DX = 0.0 ! ! D28 D(1,2,11,12) 176.4318 -DE/DX = 0.0 ! ! D29 D(1,2,11,13) -64.1594 -DE/DX = 0.0 ! ! D30 D(1,2,11,14) 57.0627 -DE/DX = 0.0 ! ! D31 D(3,2,11,12) -67.4377 -DE/DX = 0.0 ! ! D32 D(3,2,11,13) 51.9712 -DE/DX = 0.0 ! ! D33 D(3,2,11,14) 173.1932 -DE/DX = 0.0 ! ! D34 D(4,2,11,12) 49.2839 -DE/DX = 0.0 ! ! D35 D(4,2,11,13) 168.6928 -DE/DX = 0.0 ! ! D36 D(4,2,11,14) -70.0852 -DE/DX = 0.0 ! ! D37 D(2,4,5,6) -55.9861 -DE/DX = 0.0 ! ! D38 D(2,4,5,7) -175.7183 -DE/DX = 0.0 ! ! D39 D(2,4,5,8) 65.6023 -DE/DX = 0.0 ! ! D40 D(9,4,5,6) 65.5441 -DE/DX = 0.0 ! ! D41 D(9,4,5,7) -54.1881 -DE/DX = 0.0 ! ! D42 D(9,4,5,8) -172.8675 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) -178.5746 -DE/DX = 0.0 ! ! D44 D(10,4,5,7) 61.6931 -DE/DX = 0.0 ! ! D45 D(10,4,5,8) -56.9863 -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 0.892880D+00 0.226947D+01 0.757015D+01 x -0.272459D+00 -0.692521D+00 -0.231000D+01 y 0.722934D+00 0.183751D+01 0.612929D+01 z 0.447623D+00 0.113775D+01 0.379511D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.805554D+02 0.119371D+02 0.132818D+02 aniso 0.230940D+02 0.342218D+01 0.380769D+01 xx 0.734884D+02 0.108899D+02 0.121166D+02 yx -0.276425D+00 -0.409620D-01 -0.455763D-01 yy 0.871503D+02 0.129143D+02 0.143691D+02 zx -0.932568D+01 -0.138192D+01 -0.153760D+01 zy 0.662600D+01 0.981871D+00 0.109248D+01 zz 0.810276D+02 0.120071D+02 0.133596D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07733401 0.13867694 0.05455039 6 0.85200809 -2.35755781 1.32355632 1 2.86550522 -2.65284768 0.90625695 6 -0.57839333 -4.70244845 0.32218295 6 -3.47125154 -4.56639670 0.43830614 1 -4.16989160 -4.18757403 2.35152293 1 -4.29811474 -6.36263461 -0.17559150 1 -4.20316020 -3.09554809 -0.82203658 1 0.07887735 -6.34141127 1.41236766 1 -0.00739451 -5.03525638 -1.63808041 6 0.57623326 -2.11940048 4.21952746 1 1.01205728 -3.93275724 5.11874010 1 1.86421545 -0.70935427 5.01116119 1 -1.35142721 -1.59568030 4.77058600 6 1.64097532 2.43685540 0.80604155 1 1.36474994 2.86882407 2.81325985 1 1.07761005 4.09690946 -0.28607142 1 3.65694949 2.10113879 0.48077246 35 0.32610073 -0.18140572 -3.73432365 1 -1.93246702 0.50762696 0.34050392 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.892880D+00 0.226947D+01 0.757015D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.892880D+00 0.226947D+01 0.757015D+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 0.805554D+02 0.119371D+02 0.132818D+02 aniso 0.230940D+02 0.342218D+01 0.380769D+01 xx 0.698021D+02 0.103436D+02 0.115088D+02 yx 0.612057D+01 0.906975D+00 0.100915D+01 yy 0.791559D+02 0.117297D+02 0.130510D+02 zx 0.144445D+01 0.214045D+00 0.238157D+00 zy -0.236387D+01 -0.350290D+00 -0.389750D+00 zz 0.927083D+02 0.137379D+02 0.152855D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C6H13Br1\NCGRECO\12-Sep-2024 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\anti-staggered\\0,1\C,0.041653255,0.0714480803,-0.0324577577\C,0.0 038710389,-0.0615295316,1.49881678\H,1.0449532733,-0.1530093014,1.8397 623451\C,-0.7486236484,-1.3141762276,2.0068702131\C,-2.1914172134,-1.4 7578641,1.5122562163\H,-2.8141417822,-0.6039656241,1.7446909054\H,-2.6 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IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 6 minutes 36.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 40.3 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 12 13:27:35 2024.