Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533918/Gau-26916.inp" -scrdir="/scratch/webmo-13362/533918/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26917. 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 15-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- C9H10Br(+1) ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 14 B16 13 A15 1 D14 0 H 13 B17 14 A16 15 D15 0 Br 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50201 B2 1.34558 B3 1.34201 B4 1.34105 B5 1.34119 B6 1.34469 B7 1.10009 B8 1.1041 B9 1.10375 B10 1.10395 B11 1.10348 B12 1.76911 B13 1.51829 B14 1.11346 B15 1.1136 B16 1.11329 B17 1.11188 B18 1.90329 B19 1.1141 A1 118.56286 A2 121.37789 A3 119.91597 A4 119.44114 A5 117.98713 A6 121.0226 A7 120.04932 A8 120.26378 A9 119.95971 A10 118.90345 A11 121.72328 A12 112.16849 A13 110.34802 A14 110.40094 A15 110.42659 A16 120.9119 A17 111.74149 A18 120.342 D1 179.81267 D2 0.03439 D3 0.02164 D4 -0.04823 D5 -179.91598 D6 -179.9675 D7 -179.98862 D8 -179.97503 D9 -179.95374 D10 178.93591 D11 152.03106 D12 171.87624 D13 -68.01969 D14 52.34315 D15 -47.25354 D16 109.07477 D17 -26.25872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 estimate D2E/DX2 ! ! R2 R(1,13) 1.7691 estimate D2E/DX2 ! ! R3 R(1,19) 1.9033 estimate D2E/DX2 ! ! R4 R(1,20) 1.1141 estimate D2E/DX2 ! ! R5 R(2,3) 1.3456 estimate D2E/DX2 ! ! R6 R(2,7) 1.3447 estimate D2E/DX2 ! ! R7 R(3,4) 1.342 estimate D2E/DX2 ! ! R8 R(3,12) 1.1035 estimate D2E/DX2 ! ! R9 R(4,5) 1.341 estimate D2E/DX2 ! ! R10 R(4,11) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.3412 estimate D2E/DX2 ! ! R12 R(5,10) 1.1037 estimate D2E/DX2 ! ! R13 R(6,7) 1.3427 estimate D2E/DX2 ! ! R14 R(6,9) 1.1041 estimate D2E/DX2 ! ! R15 R(7,8) 1.1001 estimate D2E/DX2 ! ! R16 R(13,14) 1.5183 estimate D2E/DX2 ! ! R17 R(13,18) 1.1119 estimate D2E/DX2 ! ! R18 R(13,19) 1.8997 estimate D2E/DX2 ! ! R19 R(14,15) 1.1135 estimate D2E/DX2 ! ! R20 R(14,16) 1.1136 estimate D2E/DX2 ! ! R21 R(14,17) 1.1133 estimate D2E/DX2 ! ! A1 A(2,1,13) 121.7233 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.7415 estimate D2E/DX2 ! ! A3 A(2,1,20) 120.342 estimate D2E/DX2 ! ! A4 A(13,1,20) 113.4925 estimate D2E/DX2 ! ! A5 A(19,1,20) 112.5202 estimate D2E/DX2 ! ! A6 A(1,2,3) 118.5629 estimate D2E/DX2 ! ! A7 A(1,2,7) 123.4499 estimate D2E/DX2 ! ! A8 A(3,2,7) 117.9871 estimate D2E/DX2 ! ! A9 A(2,3,4) 121.3779 estimate D2E/DX2 ! ! A10 A(2,3,12) 119.7187 estimate D2E/DX2 ! ! A11 A(4,3,12) 118.9034 estimate D2E/DX2 ! ! A12 A(3,4,5) 119.916 estimate D2E/DX2 ! ! A13 A(3,4,11) 120.1243 estimate D2E/DX2 ! ! A14 A(5,4,11) 119.9597 estimate D2E/DX2 ! ! A15 A(4,5,6) 119.4411 estimate D2E/DX2 ! ! A16 A(4,5,10) 120.2638 estimate D2E/DX2 ! ! A17 A(6,5,10) 120.2951 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.1964 estimate D2E/DX2 ! ! A19 A(5,6,9) 119.7543 estimate D2E/DX2 ! ! A20 A(7,6,9) 120.0493 estimate D2E/DX2 ! ! A21 A(2,7,6) 121.0815 estimate D2E/DX2 ! ! A22 A(2,7,8) 121.0226 estimate D2E/DX2 ! ! A23 A(6,7,8) 117.8959 estimate D2E/DX2 ! ! A24 A(1,13,14) 112.1685 estimate D2E/DX2 ! ! A25 A(1,13,18) 114.9922 estimate D2E/DX2 ! ! A26 A(14,13,18) 120.9119 estimate D2E/DX2 ! ! A27 A(14,13,19) 115.7226 estimate D2E/DX2 ! ! A28 A(18,13,19) 116.5965 estimate D2E/DX2 ! ! A29 A(13,14,15) 110.348 estimate D2E/DX2 ! ! A30 A(13,14,16) 110.4009 estimate D2E/DX2 ! ! A31 A(13,14,17) 110.4266 estimate D2E/DX2 ! ! A32 A(15,14,16) 108.6366 estimate D2E/DX2 ! ! A33 A(15,14,17) 108.1646 estimate D2E/DX2 ! ! A34 A(16,14,17) 108.8032 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 178.9359 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -1.2113 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 109.0748 estimate D2E/DX2 ! ! D4 D(19,1,2,7) -71.0724 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -26.2587 estimate D2E/DX2 ! ! D6 D(20,1,2,7) 153.5941 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 152.0311 estimate D2E/DX2 ! ! D8 D(2,1,13,18) 8.7131 estimate D2E/DX2 ! ! D9 D(20,1,13,14) -4.3539 estimate D2E/DX2 ! ! D10 D(20,1,13,18) -147.6719 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 179.8127 estimate D2E/DX2 ! ! D12 D(1,2,3,12) -0.1993 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -0.0482 estimate D2E/DX2 ! ! D14 D(7,2,3,12) 179.9398 estimate D2E/DX2 ! ! D15 D(1,2,7,6) -179.8467 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 0.2304 estimate D2E/DX2 ! ! D17 D(3,2,7,6) 0.0069 estimate D2E/DX2 ! ! D18 D(3,2,7,8) -179.916 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0344 estimate D2E/DX2 ! ! D20 D(2,3,4,11) -179.969 estimate D2E/DX2 ! ! D21 D(12,3,4,5) -179.9537 estimate D2E/DX2 ! ! D22 D(12,3,4,11) 0.0429 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0216 estimate D2E/DX2 ! ! D24 D(3,4,5,10) -179.9886 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.975 estimate D2E/DX2 ! ! D26 D(11,4,5,10) 0.0147 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.0624 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 179.9535 estimate D2E/DX2 ! ! D29 D(10,5,6,7) 179.9479 estimate D2E/DX2 ! ! D30 D(10,5,6,9) -0.0363 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0484 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 179.9735 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -179.9675 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.0423 estimate D2E/DX2 ! ! D35 D(1,13,14,15) 171.8762 estimate D2E/DX2 ! ! D36 D(1,13,14,16) -68.0197 estimate D2E/DX2 ! ! D37 D(1,13,14,17) 52.3431 estimate D2E/DX2 ! ! D38 D(18,13,14,15) -47.2535 estimate D2E/DX2 ! ! D39 D(18,13,14,16) 72.8505 estimate D2E/DX2 ! ! D40 D(18,13,14,17) -166.7866 estimate D2E/DX2 ! ! D41 D(19,13,14,15) 102.937 estimate D2E/DX2 ! ! D42 D(19,13,14,16) -136.9589 estimate D2E/DX2 ! ! D43 D(19,13,14,17) -16.5961 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= 108 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 1.502013 3 6 0 1.181817 0.000000 2.145368 4 6 0 1.247729 0.003746 3.485758 5 6 0 0.119616 0.006894 4.210853 6 6 0 -1.066472 0.005817 3.584767 7 6 0 -1.121963 0.002883 2.243216 8 1 0 -2.114665 0.001642 1.769143 9 1 0 -1.998510 0.007616 4.176663 10 1 0 0.167132 0.010172 5.313573 11 1 0 2.228634 0.004185 3.992240 12 1 0 2.120484 -0.003334 1.565221 13 6 0 -1.504538 -0.027945 -0.930226 14 6 0 -1.351143 0.634446 -2.287761 15 1 0 -2.264875 0.472419 -2.903087 16 1 0 -1.191600 1.730167 -2.169245 17 1 0 -0.483130 0.202557 -2.834969 18 1 0 -2.430583 0.107546 -0.329920 19 35 0 -0.577754 -1.670832 -0.705017 20 1 0 0.862276 0.425390 -0.562799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502013 0.000000 3 C 2.449346 1.345584 0.000000 4 C 3.702343 2.343519 1.342015 0.000000 5 C 4.212557 2.711488 2.322617 1.341049 0.000000 6 C 3.740046 2.339927 2.669589 2.316319 1.341190 7 C 2.508152 1.344690 2.305860 2.675697 2.326614 8 H 2.757114 2.131471 3.317882 3.775243 3.309681 9 H 4.630186 3.338840 3.773686 3.318951 2.118402 10 H 5.316211 3.815236 3.326743 2.123356 1.103748 11 H 4.572178 3.341865 2.122918 1.103948 2.120320 12 H 2.635598 2.121428 1.103484 2.109553 3.317069 13 C 1.769106 2.860106 4.083695 5.203546 5.391641 14 C 2.731659 4.073144 5.145002 6.362817 6.692454 15 H 3.712244 4.975716 6.131049 7.305846 7.517357 16 H 3.019770 4.229838 5.219432 6.396085 6.737552 17 H 2.882966 4.368508 5.255172 6.556446 7.074263 18 H 2.455228 3.045534 4.380417 5.300957 5.208864 19 Br 1.903294 2.827802 3.743322 4.868181 5.240884 20 H 1.114100 2.277702 2.759933 4.088664 4.849169 6 7 8 9 10 6 C 0.000000 7 C 1.342701 0.000000 8 H 2.096477 1.100092 0.000000 9 H 1.104102 2.122870 2.410328 0.000000 10 H 2.123810 3.330002 4.215407 2.445931 0.000000 11 H 3.320205 3.779629 4.879182 4.231167 2.448622 12 H 3.772974 3.312579 4.240058 4.877076 4.226809 13 C 4.536321 3.196568 2.767621 5.130848 6.463820 14 C 5.912935 4.580519 4.176348 6.526928 7.776578 15 H 6.614086 5.292556 4.698290 7.099990 8.581483 16 H 6.008135 4.739005 4.398949 6.624865 7.797250 17 H 6.449186 5.122103 4.888775 7.176167 8.176711 18 H 4.146796 2.888679 2.125344 4.528351 6.213423 19 Br 4.631656 3.433593 3.358680 5.354115 6.293176 20 H 4.593301 3.462577 3.805219 5.551679 5.931896 11 12 13 14 15 11 H 0.000000 12 H 2.429440 0.000000 13 C 6.178048 4.400982 0.000000 14 C 7.256063 5.225364 1.518286 0.000000 15 H 8.243568 6.278813 2.172707 1.113457 0.000000 16 H 7.255406 5.284047 2.173489 1.113600 1.808971 17 H 7.348728 5.116920 2.173580 1.113288 1.803353 18 H 6.356104 4.931132 1.111884 2.296945 2.604185 19 Br 5.722388 3.900643 1.899664 2.901296 3.503058 20 H 4.774174 2.509056 2.437688 2.813969 3.906179 16 17 18 19 20 16 H 0.000000 17 H 1.810721 0.000000 18 H 2.747926 3.174409 0.000000 19 Br 3.753340 2.838175 2.595438 0.000000 20 H 2.915736 2.650005 3.316350 2.547167 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.475177 0.117410 0.811425 2 6 0 -0.968117 0.154839 0.397243 3 6 0 -1.852901 -0.594936 1.079586 4 6 0 -3.156359 -0.601393 0.760276 5 6 0 -3.599146 0.150079 -0.258372 6 6 0 -2.729818 0.902231 -0.949260 7 6 0 -1.427726 0.902525 -0.621538 8 1 0 -0.748064 1.533028 -1.213762 9 1 0 -3.088625 1.522303 -1.789384 10 1 0 -4.670001 0.149263 -0.525821 11 1 0 -3.864374 -1.224055 1.334477 12 1 0 -1.506633 -1.220177 1.920329 13 6 0 1.712901 1.047882 -0.044143 14 6 0 2.876413 1.418894 0.857957 15 1 0 3.699807 1.872309 0.261114 16 1 0 2.550617 2.152573 1.629759 17 1 0 3.275774 0.514023 1.368965 18 1 0 1.323196 1.766051 -0.798231 19 35 0 1.551217 -0.797685 -0.464219 20 1 0 0.753173 -0.131537 1.861169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2439618 0.5367888 0.5122412 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 761.6318476189 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= 185 RedAO= T EigKep= 3.13D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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. 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) = -2920.32263809 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0064 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.16749 -62.12898 -56.64836 -56.64697 -56.64419 Alpha occ. eigenvalues -- -10.47155 -10.46371 -10.36961 -10.35316 -10.33198 Alpha occ. eigenvalues -- -10.32948 -10.31804 -10.31723 -10.31588 -8.84097 Alpha occ. eigenvalues -- -6.79196 -6.78750 -6.77809 -2.90978 -2.90948 Alpha occ. eigenvalues -- -2.90168 -2.89810 -2.89656 -1.11118 -1.02986 Alpha occ. eigenvalues -- -0.93181 -0.92371 -0.90048 -0.84016 -0.79569 Alpha occ. eigenvalues -- -0.75380 -0.74127 -0.68919 -0.65751 -0.64014 Alpha occ. eigenvalues -- -0.60905 -0.60008 -0.59175 -0.58453 -0.56765 Alpha occ. eigenvalues -- -0.56212 -0.55279 -0.53022 -0.50742 -0.49396 Alpha occ. eigenvalues -- -0.48553 -0.47651 -0.40343 -0.39982 Alpha virt. eigenvalues -- -0.24296 -0.18305 -0.13257 -0.12941 -0.11198 Alpha virt. eigenvalues -- -0.07064 -0.05845 -0.04650 -0.02160 0.00356 Alpha virt. eigenvalues -- 0.00796 0.02190 0.03378 0.03805 0.05565 Alpha virt. eigenvalues -- 0.07686 0.08385 0.09414 0.11316 0.18221 Alpha virt. eigenvalues -- 0.19278 0.19675 0.21474 0.22790 0.22903 Alpha virt. eigenvalues -- 0.24931 0.26273 0.27709 0.29570 0.31845 Alpha virt. eigenvalues -- 0.32572 0.33926 0.35752 0.39498 0.42055 Alpha virt. eigenvalues -- 0.43707 0.45414 0.46036 0.46661 0.48131 Alpha virt. eigenvalues -- 0.48605 0.48806 0.49369 0.49501 0.50999 Alpha virt. eigenvalues -- 0.52625 0.54800 0.56227 0.58443 0.61396 Alpha virt. eigenvalues -- 0.65236 0.65657 0.67058 0.67776 0.70076 Alpha virt. eigenvalues -- 0.70510 0.71250 0.71534 0.72806 0.74530 Alpha virt. eigenvalues -- 0.76385 0.78717 0.79854 0.82374 0.83091 Alpha virt. eigenvalues -- 0.86700 0.91594 0.93261 0.99097 1.01574 Alpha virt. eigenvalues -- 1.04703 1.05651 1.07605 1.10724 1.12711 Alpha virt. eigenvalues -- 1.17362 1.23324 1.27260 1.29817 1.31709 Alpha virt. eigenvalues -- 1.34906 1.35902 1.36923 1.38066 1.41761 Alpha virt. eigenvalues -- 1.42728 1.52534 1.59914 1.66466 1.69275 Alpha virt. eigenvalues -- 1.71495 1.73157 1.75030 1.77304 1.79183 Alpha virt. eigenvalues -- 1.81870 1.84903 1.86681 1.89064 1.91510 Alpha virt. eigenvalues -- 1.96487 2.01112 2.03844 2.04496 2.07873 Alpha virt. eigenvalues -- 2.09964 2.12712 2.12864 2.15866 2.21312 Alpha virt. eigenvalues -- 2.22240 2.24242 2.31077 2.31539 2.40943 Alpha virt. eigenvalues -- 2.47028 2.48244 2.61853 2.65323 2.67765 Alpha virt. eigenvalues -- 2.70015 2.71770 2.78477 2.99128 3.41829 Alpha virt. eigenvalues -- 3.90575 3.98601 3.99472 4.00645 4.07792 Alpha virt. eigenvalues -- 4.18851 4.20277 4.27217 4.59731 8.43381 Alpha virt. eigenvalues -- 74.03541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478104 0.303383 -0.072967 0.008615 0.000256 0.008980 2 C 0.303383 4.639830 0.536923 -0.016872 -0.041549 -0.017160 3 C -0.072967 0.536923 4.972074 0.546033 -0.037698 -0.062296 4 C 0.008615 -0.016872 0.546033 4.802183 0.569959 -0.023952 5 C 0.000256 -0.041549 -0.037698 0.569959 4.790646 0.569393 6 C 0.008980 -0.017160 -0.062296 -0.023952 0.569393 4.803369 7 C -0.064738 0.554734 -0.036955 -0.059320 -0.039220 0.549400 8 H -0.015299 -0.057068 0.006783 0.000490 0.005744 -0.033644 9 H -0.000220 0.003798 0.001331 0.004693 -0.036995 0.358250 10 H 0.000013 0.001272 0.005084 -0.038728 0.359874 -0.039171 11 H -0.000234 0.003665 -0.034709 0.358655 -0.037655 0.004827 12 H -0.009632 -0.061369 0.361497 -0.031583 0.005509 0.000583 13 C 0.226138 -0.015224 0.002242 -0.000079 -0.000001 0.000242 14 C -0.030088 0.000826 -0.000049 0.000000 0.000000 -0.000004 15 H 0.003106 -0.000052 0.000000 -0.000000 -0.000000 0.000000 16 H -0.005868 0.000096 -0.000001 0.000000 -0.000000 -0.000000 17 H -0.002550 0.000168 -0.000001 -0.000000 0.000000 0.000000 18 H -0.019610 0.000062 0.000062 -0.000002 0.000002 0.000048 19 Br 0.096645 -0.055899 -0.003328 -0.000169 0.000119 -0.000749 20 H 0.354673 -0.016317 -0.002517 0.000012 0.000015 -0.000115 7 8 9 10 11 12 1 C -0.064738 -0.015299 -0.000220 0.000013 -0.000234 -0.009632 2 C 0.554734 -0.057068 0.003798 0.001272 0.003665 -0.061369 3 C -0.036955 0.006783 0.001331 0.005084 -0.034709 0.361497 4 C -0.059320 0.000490 0.004693 -0.038728 0.358655 -0.031583 5 C -0.039220 0.005744 -0.036995 0.359874 -0.037655 0.005509 6 C 0.549400 -0.033644 0.358250 -0.039171 0.004827 0.000583 7 C 4.955726 0.350794 -0.035390 0.005305 0.001287 0.005739 8 H 0.350794 0.604250 -0.006831 -0.000215 0.000023 -0.000206 9 H -0.035390 -0.006831 0.541097 -0.005948 -0.000206 0.000022 10 H 0.005305 -0.000215 -0.005948 0.537275 -0.005871 -0.000203 11 H 0.001287 0.000023 -0.000206 -0.005871 0.537928 -0.006562 12 H 0.005739 -0.000206 0.000022 -0.000203 -0.006562 0.572497 13 C -0.001476 0.003369 0.000001 -0.000000 0.000001 0.000069 14 C 0.000179 0.000116 -0.000000 -0.000000 -0.000000 -0.000001 15 H 0.000005 0.000004 0.000000 -0.000000 0.000000 0.000000 16 H -0.000007 -0.000009 0.000000 0.000000 -0.000000 -0.000001 17 H -0.000003 0.000002 0.000000 0.000000 -0.000000 0.000001 18 H 0.000772 0.005241 -0.000005 -0.000000 0.000000 0.000000 19 Br -0.003657 0.001104 0.000004 -0.000000 0.000002 0.000584 20 H 0.003046 0.000013 0.000002 -0.000000 -0.000008 0.004609 13 14 15 16 17 18 1 C 0.226138 -0.030088 0.003106 -0.005868 -0.002550 -0.019610 2 C -0.015224 0.000826 -0.000052 0.000096 0.000168 0.000062 3 C 0.002242 -0.000049 0.000000 -0.000001 -0.000001 0.000062 4 C -0.000079 0.000000 -0.000000 0.000000 -0.000000 -0.000002 5 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000002 6 C 0.000242 -0.000004 0.000000 -0.000000 0.000000 0.000048 7 C -0.001476 0.000179 0.000005 -0.000007 -0.000003 0.000772 8 H 0.003369 0.000116 0.000004 -0.000009 0.000002 0.005241 9 H 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000005 10 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000069 -0.000001 0.000000 -0.000001 0.000001 0.000000 13 C 5.150562 0.332603 -0.030451 -0.028164 -0.035736 0.361696 14 C 0.332603 5.117689 0.372193 0.369225 0.376157 -0.024999 15 H -0.030451 0.372193 0.479701 -0.021398 -0.021461 -0.002423 16 H -0.028164 0.369225 -0.021398 0.473027 -0.021042 0.000440 17 H -0.035736 0.376157 -0.021461 -0.021042 0.499309 0.002722 18 H 0.361696 -0.024999 -0.002423 0.000440 0.002722 0.436865 19 Br 0.178489 -0.047935 -0.000930 0.004348 -0.001293 -0.027365 20 H -0.023089 0.003053 -0.000010 0.000319 0.001026 0.000417 19 20 1 C 0.096645 0.354673 2 C -0.055899 -0.016317 3 C -0.003328 -0.002517 4 C -0.000169 0.000012 5 C 0.000119 0.000015 6 C -0.000749 -0.000115 7 C -0.003657 0.003046 8 H 0.001104 0.000013 9 H 0.000004 0.000002 10 H -0.000000 -0.000000 11 H 0.000002 -0.000008 12 H 0.000584 0.004609 13 C 0.178489 -0.023089 14 C -0.047935 0.003053 15 H -0.000930 -0.000010 16 H 0.004348 0.000319 17 H -0.001293 0.001026 18 H -0.027365 0.000417 19 Br 34.574273 -0.030662 20 H -0.030662 0.445649 Mulliken charges: 1 1 C -0.258707 2 C 0.236751 3 C -0.181508 4 C -0.119937 5 C -0.108400 6 C -0.118000 7 C -0.186224 8 H 0.135339 9 H 0.176397 10 H 0.181314 11 H 0.178856 12 H 0.158445 13 C -0.121193 14 C -0.468966 15 H 0.221715 16 H 0.229034 17 H 0.202702 18 H 0.266076 19 Br 0.316420 20 H 0.259884 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001177 2 C 0.236751 3 C -0.023063 4 C 0.058920 5 C 0.072914 6 C 0.058397 7 C -0.050885 13 C 0.144884 14 C 0.184485 19 Br 0.316420 Electronic spatial extent (au): = 2208.7620 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7059 Y= 1.1333 Z= 0.7398 Tot= 3.0254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6378 YY= -60.8857 ZZ= -61.4881 XY= 4.4316 XZ= 1.9196 YZ= -3.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0327 YY= -7.2152 ZZ= -7.8176 XY= 4.4316 XZ= 1.9196 YZ= -3.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.5296 YYY= -20.7545 ZZZ= -8.9740 XYY= 30.6566 XXY= 1.4602 XXZ= -5.5178 XZZ= 20.2025 YZZ= -6.9699 YYZ= -7.0869 XYZ= 14.2020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1672.8532 YYYY= -351.8534 ZZZZ= -288.1156 XXXY= 18.1950 XXXZ= 7.5395 YYYX= -21.5192 YYYZ= 10.5728 ZZZX= -13.2623 ZZZY= 3.3263 XXYY= -368.6463 XXZZ= -363.0747 YYZZ= -96.1801 XXYZ= -17.0024 YYXZ= -4.1983 ZZXY= -9.1655 N-N= 7.616318476189D+02 E-N=-8.444641239258D+03 KE= 2.901753255931D+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 -0.045258408 0.042484413 -0.000183850 2 6 0.001044972 0.007813634 -0.066831507 3 6 0.068898440 0.001060947 -0.037086939 4 6 0.063514016 0.000114378 0.030296117 5 6 0.004483315 0.000083683 0.070875987 6 6 -0.061507301 -0.000051008 0.033452204 7 6 -0.070455311 -0.001437441 -0.026900374 8 1 0.007135912 0.000434079 0.002944740 9 1 0.008712382 0.000286453 -0.007326776 10 1 -0.000558110 -0.000032612 -0.010880098 11 1 -0.009369965 0.000072143 -0.006392970 12 1 -0.007314651 0.000129975 0.004691298 13 6 0.051737007 0.052285960 0.034864507 14 6 -0.005030544 -0.006139045 -0.009444059 15 1 0.010086025 0.002052984 0.005696631 16 1 -0.003369822 -0.011619804 0.001163429 17 1 -0.009626989 0.007125455 0.004900985 18 1 0.015074028 -0.009548427 -0.008359396 19 35 -0.004609780 -0.075307562 -0.022945533 20 1 -0.013585217 -0.009808204 0.007465606 ------------------------------------------------------------------- Cartesian Forces: Max 0.075307562 RMS 0.028804120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066950442 RMS 0.018610308 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00524 0.00739 0.01960 0.02110 0.02471 Eigenvalues --- 0.02819 0.02831 0.02834 0.02847 0.02856 Eigenvalues --- 0.02862 0.02864 0.02868 0.03330 0.05723 Eigenvalues --- 0.05756 0.11011 0.13259 0.14189 0.15390 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17581 0.20164 Eigenvalues --- 0.21197 0.21709 0.22000 0.22000 0.23475 Eigenvalues --- 0.25000 0.30532 0.32167 0.32170 0.32222 Eigenvalues --- 0.32237 0.32254 0.32401 0.33233 0.33249 Eigenvalues --- 0.33271 0.33300 0.33672 0.49925 0.50307 Eigenvalues --- 0.56179 0.56544 0.56679 0.56909 RFO step: Lambda=-8.21437274D-02 EMin= 5.24053749D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.04731718 RMS(Int)= 0.00111063 Iteration 2 RMS(Cart)= 0.00123182 RMS(Int)= 0.00033281 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00033281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83839 -0.01316 0.00000 -0.02059 -0.02059 2.81780 R2 3.34313 -0.06695 0.00000 -0.19750 -0.19802 3.14510 R3 3.59670 0.04790 0.00000 0.12777 0.12757 3.72427 R4 2.10534 -0.01803 0.00000 -0.02822 -0.02822 2.07713 R5 2.54279 0.06481 0.00000 0.06392 0.06392 2.60671 R6 2.54110 0.06454 0.00000 0.06342 0.06342 2.60452 R7 2.53604 0.05584 0.00000 0.05435 0.05436 2.59040 R8 2.08528 -0.00869 0.00000 -0.01323 -0.01323 2.07205 R9 2.53422 0.06338 0.00000 0.06138 0.06138 2.59559 R10 2.08616 -0.01126 0.00000 -0.01716 -0.01716 2.06900 R11 2.53448 0.06494 0.00000 0.06290 0.06289 2.59737 R12 2.08578 -0.01089 0.00000 -0.01660 -0.01660 2.06919 R13 2.53734 0.05429 0.00000 0.05290 0.05290 2.59023 R14 2.08645 -0.01128 0.00000 -0.01720 -0.01720 2.06925 R15 2.07887 -0.00771 0.00000 -0.01163 -0.01163 2.06724 R16 2.86915 -0.00662 0.00000 -0.01079 -0.01079 2.85835 R17 2.10116 -0.01823 0.00000 -0.02837 -0.02837 2.07279 R18 3.58985 0.02927 0.00000 0.07007 0.07073 3.66057 R19 2.10413 -0.01172 0.00000 -0.01832 -0.01832 2.08581 R20 2.10440 -0.01179 0.00000 -0.01843 -0.01843 2.08597 R21 2.10381 -0.01268 0.00000 -0.01980 -0.01980 2.08401 A1 2.12447 0.00515 0.00000 0.01377 0.01444 2.13891 A2 1.95026 0.00523 0.00000 0.01962 0.01997 1.97022 A3 2.10036 -0.00363 0.00000 -0.01293 -0.01321 2.08716 A4 1.98082 -0.00364 0.00000 -0.00953 -0.00984 1.97098 A5 1.96385 -0.00774 0.00000 -0.01959 -0.01882 1.94503 A6 2.06931 -0.00589 0.00000 -0.01148 -0.01148 2.05783 A7 2.15461 -0.00180 0.00000 -0.00369 -0.00370 2.15091 A8 2.05926 0.00768 0.00000 0.01516 0.01517 2.07444 A9 2.11844 -0.00523 0.00000 -0.01040 -0.01039 2.10805 A10 2.08948 0.00276 0.00000 0.00560 0.00559 2.09508 A11 2.07526 0.00246 0.00000 0.00480 0.00480 2.08006 A12 2.09293 -0.00042 0.00000 -0.00068 -0.00069 2.09224 A13 2.09656 -0.00123 0.00000 -0.00342 -0.00342 2.09315 A14 2.09369 0.00165 0.00000 0.00410 0.00410 2.09779 A15 2.08464 0.00318 0.00000 0.00655 0.00654 2.09118 A16 2.09900 -0.00149 0.00000 -0.00303 -0.00302 2.09597 A17 2.09955 -0.00168 0.00000 -0.00352 -0.00351 2.09603 A18 2.09782 -0.00020 0.00000 -0.00045 -0.00046 2.09736 A19 2.09011 0.00168 0.00000 0.00435 0.00435 2.09446 A20 2.09526 -0.00148 0.00000 -0.00390 -0.00389 2.09136 A21 2.11327 -0.00501 0.00000 -0.01017 -0.01017 2.10310 A22 2.11224 0.00207 0.00000 0.00396 0.00395 2.11620 A23 2.05767 0.00294 0.00000 0.00622 0.00622 2.06389 A24 1.95771 0.00428 0.00000 0.02349 0.02423 1.98194 A25 2.00699 -0.00753 0.00000 -0.01672 -0.01676 1.99023 A26 2.11031 0.00141 0.00000 -0.00552 -0.00609 2.10422 A27 2.01974 -0.00698 0.00000 -0.01081 -0.01216 2.00758 A28 2.03499 -0.00299 0.00000 -0.01636 -0.01660 2.01839 A29 1.92594 0.00148 0.00000 0.00393 0.00390 1.92983 A30 1.92686 -0.00486 0.00000 -0.01374 -0.01373 1.91313 A31 1.92731 0.00421 0.00000 0.01195 0.01195 1.93925 A32 1.89607 0.00051 0.00000 -0.00053 -0.00054 1.89553 A33 1.88783 -0.00157 0.00000 -0.00205 -0.00211 1.88572 A34 1.89897 0.00024 0.00000 0.00046 0.00050 1.89948 D1 3.12302 0.00873 0.00000 0.03067 0.02978 -3.13039 D2 -0.02114 0.00846 0.00000 0.02897 0.02809 0.00694 D3 1.90371 -0.00831 0.00000 -0.01798 -0.01687 1.88685 D4 -1.24045 -0.00858 0.00000 -0.01969 -0.01856 -1.25900 D5 -0.45830 0.00211 0.00000 0.00486 0.00462 -0.45368 D6 2.68072 0.00184 0.00000 0.00316 0.00293 2.68366 D7 2.65344 -0.00590 0.00000 -0.02811 -0.02827 2.62517 D8 0.15207 -0.00414 0.00000 -0.02797 -0.02795 0.12413 D9 -0.07599 0.00049 0.00000 -0.00262 -0.00333 -0.07932 D10 -2.57736 0.00225 0.00000 -0.00249 -0.00301 -2.58037 D11 3.13832 -0.00017 0.00000 -0.00105 -0.00105 3.13727 D12 -0.00348 -0.00011 0.00000 -0.00067 -0.00067 -0.00415 D13 -0.00084 0.00009 0.00000 0.00058 0.00059 -0.00026 D14 3.14054 0.00016 0.00000 0.00096 0.00097 3.14151 D15 -3.13892 0.00024 0.00000 0.00140 0.00141 -3.13751 D16 0.00402 -0.00008 0.00000 -0.00038 -0.00037 0.00365 D17 0.00012 -0.00005 0.00000 -0.00033 -0.00033 -0.00021 D18 -3.14013 -0.00036 0.00000 -0.00211 -0.00211 3.14095 D19 0.00060 -0.00004 0.00000 -0.00023 -0.00023 0.00037 D20 -3.14105 0.00004 0.00000 0.00021 0.00021 -3.14084 D21 -3.14079 -0.00010 0.00000 -0.00061 -0.00061 -3.14140 D22 0.00075 -0.00003 0.00000 -0.00017 -0.00017 0.00058 D23 0.00038 -0.00007 0.00000 -0.00039 -0.00039 -0.00001 D24 -3.14139 0.00008 0.00000 0.00048 0.00048 -3.14091 D25 -3.14116 -0.00014 0.00000 -0.00083 -0.00083 3.14120 D26 0.00026 0.00001 0.00000 0.00004 0.00004 0.00029 D27 -0.00109 0.00011 0.00000 0.00063 0.00063 -0.00046 D28 3.14078 0.00028 0.00000 0.00162 0.00162 -3.14078 D29 3.14068 -0.00004 0.00000 -0.00024 -0.00024 3.14045 D30 -0.00063 0.00013 0.00000 0.00075 0.00075 0.00012 D31 0.00084 -0.00005 0.00000 -0.00028 -0.00027 0.00057 D32 3.14113 0.00025 0.00000 0.00145 0.00145 -3.14060 D33 -3.14103 -0.00022 0.00000 -0.00127 -0.00126 3.14090 D34 -0.00074 0.00008 0.00000 0.00046 0.00046 -0.00028 D35 2.99981 0.01022 0.00000 0.02658 0.02629 3.02609 D36 -1.18717 0.00867 0.00000 0.01960 0.01931 -1.16786 D37 0.91356 0.00854 0.00000 0.01901 0.01867 0.93223 D38 -0.82473 0.00475 0.00000 0.02278 0.02265 -0.80208 D39 1.27148 0.00321 0.00000 0.01580 0.01567 1.28715 D40 -2.91098 0.00308 0.00000 0.01521 0.01503 -2.89594 D41 1.79659 -0.01365 0.00000 -0.04852 -0.04805 1.74854 D42 -2.39038 -0.01519 0.00000 -0.05550 -0.05502 -2.44541 D43 -0.28966 -0.01532 0.00000 -0.05609 -0.05566 -0.34532 Item Value Threshold Converged? Maximum Force 0.066950 0.000450 NO RMS Force 0.018610 0.000300 NO Maximum Displacement 0.167183 0.001800 NO RMS Displacement 0.047346 0.001200 NO Predicted change in Energy=-3.978532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040160 -0.022065 -0.020954 2 6 0 -0.030308 -0.009907 1.470079 3 6 0 1.192894 0.006993 2.107469 4 6 0 1.270705 0.023904 3.475933 5 6 0 0.120514 0.023678 4.226695 6 6 0 -1.103526 0.006495 3.601717 7 6 0 -1.178046 -0.009840 2.233149 8 1 0 -2.168368 -0.022316 1.768600 9 1 0 -2.022442 0.007031 4.197213 10 1 0 0.178583 0.037801 5.320029 11 1 0 2.249013 0.037914 3.967308 12 1 0 2.118323 0.007178 1.519372 13 6 0 -1.448926 -0.027039 -0.907128 14 6 0 -1.317526 0.646390 -2.255130 15 1 0 -2.239443 0.512444 -2.847092 16 1 0 -1.143542 1.727262 -2.113983 17 1 0 -0.477525 0.222773 -2.830576 18 1 0 -2.356145 0.103371 -0.304572 19 35 0 -0.592958 -1.759301 -0.769602 20 1 0 0.811341 0.400605 -0.572739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491116 0.000000 3 C 2.459971 1.379411 0.000000 4 C 3.734796 2.391072 1.370778 0.000000 5 C 4.250934 2.760943 2.375163 1.373529 0.000000 6 C 3.775620 2.386618 2.739767 2.377625 1.374470 7 C 2.525057 1.378251 2.374328 2.746276 2.379414 8 H 2.780607 2.158835 3.378428 3.839836 3.359066 9 H 4.660818 3.377298 3.834764 3.371252 2.143223 10 H 5.345796 3.855908 3.369023 2.143272 1.094966 11 H 4.598929 3.381381 2.139005 1.094866 2.144292 12 H 2.651889 2.149265 1.096484 2.132338 3.364686 13 C 1.664316 2.768372 4.008512 5.158508 5.368599 14 C 2.658953 3.995602 5.073786 6.319138 6.668567 15 H 3.620718 4.877612 6.048479 7.248479 7.473069 16 H 2.942510 4.135523 5.122394 6.322751 6.686123 17 H 2.853981 4.330101 5.217389 6.547358 7.085363 18 H 2.336655 2.927753 4.292192 5.239520 5.164550 19 Br 1.970799 2.897090 3.819241 4.967658 5.352667 20 H 1.099168 2.247220 2.735695 4.092024 4.863526 6 7 8 9 10 6 C 0.000000 7 C 1.370693 0.000000 8 H 2.120149 1.093937 0.000000 9 H 1.094998 2.137952 2.433170 0.000000 10 H 2.144151 3.372171 4.257280 2.471067 0.000000 11 H 3.372560 3.841135 4.934693 4.277748 2.473163 12 H 3.836206 3.372805 4.294031 4.931203 4.267144 13 C 4.522179 3.151985 2.770765 5.136573 6.436650 14 C 5.895584 4.538142 4.166714 6.522148 7.745434 15 H 6.567605 5.216148 4.647111 7.065747 8.530768 16 H 5.969243 4.681482 4.380154 6.600217 7.737366 17 H 6.466300 5.117240 4.906265 7.198829 8.179062 18 H 4.103356 2.800136 2.085450 4.515165 6.169707 19 Br 4.742062 3.524125 3.455648 5.461924 6.395972 20 H 4.609568 3.463976 3.813056 5.562164 5.937737 11 12 13 14 15 11 H 0.000000 12 H 2.451614 0.000000 13 C 6.118749 4.314434 0.000000 14 C 7.197858 5.143979 1.512575 0.000000 15 H 8.173583 6.189623 2.163197 1.103763 0.000000 16 H 7.165572 5.176845 2.151123 1.103846 1.792827 17 H 7.326623 5.070203 2.169258 1.102810 1.785648 18 H 6.281777 4.832897 1.096871 2.275582 2.577861 19 Br 5.809053 3.963698 1.937092 2.918756 3.491089 20 H 4.776030 2.497983 2.324543 2.724504 3.806898 16 17 18 19 20 16 H 0.000000 17 H 1.794594 0.000000 18 H 2.716872 3.150264 0.000000 19 Br 3.777119 2.861740 2.606651 0.000000 20 H 2.820819 2.605883 3.192683 2.583797 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.469813 0.224867 0.778380 2 6 0 -0.964541 0.197924 0.371773 3 6 0 -1.844635 -0.518029 1.156388 4 6 0 -3.177062 -0.578371 0.840113 5 6 0 -3.647192 0.079447 -0.270219 6 6 0 -2.778768 0.795402 -1.059152 7 6 0 -1.447061 0.854287 -0.739956 8 1 0 -0.784127 1.433837 -1.389062 9 1 0 -3.150367 1.321619 -1.944608 10 1 0 -4.710955 0.034132 -0.525767 11 1 0 -3.863393 -1.150201 1.473115 12 1 0 -1.481680 -1.047630 2.045242 13 6 0 1.626652 1.064337 -0.074241 14 6 0 2.768612 1.561101 0.784267 15 1 0 3.560949 2.004816 0.156882 16 1 0 2.399115 2.332086 1.482501 17 1 0 3.214973 0.737867 1.366708 18 1 0 1.222152 1.688792 -0.880194 19 35 0 1.623462 -0.843464 -0.409817 20 1 0 0.737261 0.080142 1.834645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1421541 0.5262628 0.5014511 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 752.1816242463 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= 185 RedAO= T EigKep= 3.95D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999032 0.042944 0.002484 -0.009210 Ang= 5.04 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. 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) = -2920.36472755 A.U. after 14 cycles NFock= 14 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 -0.049671897 0.035671946 0.001486652 2 6 0.003416251 0.003884046 -0.036456227 3 6 0.031363208 0.001166339 -0.014599653 4 6 0.026399370 0.000659979 0.012271052 5 6 0.002606267 0.000178040 0.028639122 6 6 -0.025508386 0.000168656 0.013572930 7 6 -0.032165192 -0.001736671 -0.009267005 8 1 0.004538504 0.000040782 0.001936263 9 1 0.004834076 0.000297134 -0.003900989 10 1 -0.000407569 -0.000151362 -0.005872974 11 1 -0.005250796 0.000025529 -0.003222089 12 1 -0.004845258 -0.000106814 0.002626270 13 6 0.057937166 0.039915376 0.033772348 14 6 -0.007948857 -0.006573239 -0.007149887 15 1 0.005599472 0.001290563 0.002601696 16 1 -0.002357766 -0.005068110 0.001143544 17 1 -0.004060203 0.004331635 0.003078613 18 1 0.004688471 -0.009339208 -0.006321390 19 35 -0.005162006 -0.055602723 -0.017964766 20 1 -0.004004854 -0.009051899 0.003626490 ------------------------------------------------------------------- Cartesian Forces: Max 0.057937166 RMS 0.018331137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058130625 RMS 0.010317127 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.21D-02 DEPred=-3.98D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7201D-01 Trust test= 1.06D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00524 0.00739 0.01971 0.02181 0.02580 Eigenvalues --- 0.02819 0.02832 0.02834 0.02847 0.02856 Eigenvalues --- 0.02862 0.02864 0.02868 0.03528 0.05666 Eigenvalues --- 0.05793 0.08520 0.11007 0.13949 0.15276 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.17598 0.19904 Eigenvalues --- 0.21145 0.21694 0.22000 0.22001 0.23538 Eigenvalues --- 0.24996 0.30540 0.31720 0.32193 0.32229 Eigenvalues --- 0.32246 0.32325 0.32670 0.33238 0.33260 Eigenvalues --- 0.33289 0.33323 0.33661 0.50245 0.50431 Eigenvalues --- 0.56189 0.56586 0.56908 0.70534 RFO step: Lambda=-3.19585701D-02 EMin= 5.23879398D-03 Quartic linear search produced a step of 1.63330. Iteration 1 RMS(Cart)= 0.06226179 RMS(Int)= 0.04490467 Iteration 2 RMS(Cart)= 0.05014161 RMS(Int)= 0.02122236 Iteration 3 RMS(Cart)= 0.04229231 RMS(Int)= 0.00422166 Iteration 4 RMS(Cart)= 0.00041627 RMS(Int)= 0.00420900 Iteration 5 RMS(Cart)= 0.00000335 RMS(Int)= 0.00420900 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00420900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81780 -0.01420 -0.03363 -0.04977 -0.08340 2.73440 R2 3.14510 -0.05813 -0.32343 -0.30712 -0.63351 2.51159 R3 3.72427 0.03481 0.20835 0.12344 0.32524 4.04951 R4 2.07713 -0.00840 -0.04609 0.00907 -0.03702 2.04010 R5 2.60671 0.02744 0.10441 -0.02904 0.07540 2.68211 R6 2.60452 0.02753 0.10359 -0.02790 0.07571 2.68023 R7 2.59040 0.02123 0.08878 -0.03498 0.05380 2.64420 R8 2.07205 -0.00550 -0.02161 -0.00559 -0.02720 2.04485 R9 2.59559 0.02477 0.10025 -0.03716 0.06306 2.65865 R10 2.06900 -0.00614 -0.02803 -0.00057 -0.02860 2.04040 R11 2.59737 0.02598 0.10272 -0.03561 0.06708 2.66446 R12 2.06919 -0.00589 -0.02711 -0.00021 -0.02732 2.04187 R13 2.59023 0.02034 0.08640 -0.03523 0.05116 2.64140 R14 2.06925 -0.00618 -0.02810 -0.00076 -0.02886 2.04039 R15 2.06724 -0.00493 -0.01900 -0.00528 -0.02428 2.04296 R16 2.85835 -0.00315 -0.01763 0.00303 -0.01459 2.84376 R17 2.07279 -0.00846 -0.04634 0.00935 -0.03699 2.03580 R18 3.66057 0.02117 0.11552 0.05012 0.17450 3.83508 R19 2.08581 -0.00623 -0.02992 0.00055 -0.02937 2.05644 R20 2.08597 -0.00519 -0.03010 0.00807 -0.02203 2.06393 R21 2.08401 -0.00636 -0.03234 0.00319 -0.02915 2.05486 A1 2.13891 0.00512 0.02358 0.03483 0.06598 2.20488 A2 1.97022 0.00307 0.03261 -0.00212 0.03278 2.00300 A3 2.08716 -0.00437 -0.02157 -0.03447 -0.06034 2.02682 A4 1.97098 -0.00137 -0.01607 0.02962 0.01121 1.98219 A5 1.94503 -0.00569 -0.03073 -0.05552 -0.08194 1.86310 A6 2.05783 -0.00320 -0.01875 -0.00088 -0.01968 2.03815 A7 2.15091 -0.00013 -0.00604 0.00660 0.00052 2.15142 A8 2.07444 0.00332 0.02478 -0.00575 0.01907 2.09351 A9 2.10805 -0.00250 -0.01697 0.00396 -0.01298 2.09507 A10 2.09508 0.00085 0.00913 -0.00817 0.00095 2.09602 A11 2.08006 0.00165 0.00784 0.00420 0.01203 2.09209 A12 2.09224 -0.00028 -0.00112 -0.00176 -0.00291 2.08933 A13 2.09315 -0.00040 -0.00558 0.00410 -0.00147 2.09168 A14 2.09779 0.00068 0.00670 -0.00234 0.00438 2.10217 A15 2.09118 0.00212 0.01068 0.00183 0.01245 2.10363 A16 2.09597 -0.00096 -0.00494 -0.00030 -0.00521 2.09076 A17 2.09603 -0.00116 -0.00574 -0.00153 -0.00724 2.08879 A18 2.09736 0.00013 -0.00076 0.00142 0.00064 2.09800 A19 2.09446 0.00060 0.00711 -0.00334 0.00379 2.09825 A20 2.09136 -0.00073 -0.00636 0.00192 -0.00443 2.08694 A21 2.10310 -0.00280 -0.01661 0.00030 -0.01629 2.08681 A22 2.11620 0.00122 0.00646 0.00059 0.00703 2.12322 A23 2.06389 0.00158 0.01015 -0.00089 0.00924 2.07313 A24 1.98194 0.00420 0.03958 0.05004 0.09376 2.07570 A25 1.99023 -0.00344 -0.02737 0.04200 0.01587 2.00610 A26 2.10422 -0.00119 -0.00994 -0.03767 -0.05858 2.04565 A27 2.00758 -0.00541 -0.01986 -0.01501 -0.05619 1.95139 A28 2.01839 -0.00268 -0.02711 -0.05371 -0.09554 1.92286 A29 1.92983 0.00170 0.00636 0.01351 0.01956 1.94940 A30 1.91313 -0.00363 -0.02242 -0.01554 -0.03779 1.87535 A31 1.93925 0.00228 0.01951 0.00086 0.02012 1.95938 A32 1.89553 0.00008 -0.00088 -0.00493 -0.00572 1.88981 A33 1.88572 -0.00079 -0.00345 0.00710 0.00301 1.88873 A34 1.89948 0.00035 0.00082 -0.00100 0.00005 1.89953 D1 -3.13039 0.00577 0.04863 0.01514 0.05600 -3.07438 D2 0.00694 0.00545 0.04587 0.00683 0.04508 0.05203 D3 1.88685 -0.00672 -0.02755 -0.03311 -0.04921 1.83764 D4 -1.25900 -0.00704 -0.03031 -0.04142 -0.06014 -1.31914 D5 -0.45368 0.00378 0.00755 0.09848 0.10213 -0.35155 D6 2.68366 0.00345 0.00479 0.09017 0.09120 2.77486 D7 2.62517 -0.00394 -0.04617 0.00540 -0.04273 2.58244 D8 0.12413 -0.00291 -0.04564 -0.05213 -0.09726 0.02687 D9 -0.07932 -0.00119 -0.00544 -0.05724 -0.07015 -0.14948 D10 -2.58037 -0.00016 -0.00491 -0.11478 -0.12468 -2.70505 D11 3.13727 -0.00040 -0.00172 -0.01276 -0.01446 3.12281 D12 -0.00415 -0.00029 -0.00110 -0.01013 -0.01124 -0.01540 D13 -0.00026 -0.00008 0.00096 -0.00485 -0.00388 -0.00414 D14 3.14151 0.00003 0.00158 -0.00223 -0.00066 3.14085 D15 -3.13751 0.00048 0.00230 0.01456 0.01696 -3.12055 D16 0.00365 0.00023 -0.00060 0.01175 0.01126 0.01492 D17 -0.00021 0.00013 -0.00054 0.00619 0.00561 0.00540 D18 3.14095 -0.00012 -0.00345 0.00338 -0.00008 3.14086 D19 0.00037 0.00004 -0.00038 0.00233 0.00192 0.00229 D20 -3.14084 0.00008 0.00034 0.00243 0.00275 -3.13809 D21 -3.14140 -0.00006 -0.00100 -0.00027 -0.00129 3.14050 D22 0.00058 -0.00002 -0.00028 -0.00018 -0.00046 0.00012 D23 -0.00001 -0.00006 -0.00063 -0.00107 -0.00172 -0.00173 D24 -3.14091 0.00003 0.00079 -0.00084 -0.00003 -3.14094 D25 3.14120 -0.00011 -0.00136 -0.00117 -0.00256 3.13864 D26 0.00029 -0.00002 0.00006 -0.00093 -0.00086 -0.00057 D27 -0.00046 0.00012 0.00103 0.00242 0.00349 0.00304 D28 -3.14078 0.00020 0.00265 0.00180 0.00451 -3.13627 D29 3.14045 0.00003 -0.00039 0.00219 0.00180 -3.14094 D30 0.00012 0.00011 0.00123 0.00156 0.00282 0.00294 D31 0.00057 -0.00016 -0.00045 -0.00504 -0.00542 -0.00485 D32 -3.14060 0.00009 0.00237 -0.00231 0.00012 -3.14049 D33 3.14090 -0.00024 -0.00206 -0.00442 -0.00642 3.13447 D34 -0.00028 0.00000 0.00076 -0.00169 -0.00089 -0.00117 D35 3.02609 0.00716 0.04293 -0.00877 0.03292 3.05902 D36 -1.16786 0.00601 0.03154 -0.01631 0.01383 -1.15403 D37 0.93223 0.00553 0.03050 -0.02720 0.00165 0.93388 D38 -0.80208 0.00534 0.03699 0.08808 0.12046 -0.68162 D39 1.28715 0.00420 0.02559 0.08054 0.10137 1.38852 D40 -2.89594 0.00372 0.02456 0.06965 0.08918 -2.80676 D41 1.74854 -0.01177 -0.07847 -0.11436 -0.18642 1.56212 D42 -2.44541 -0.01292 -0.08987 -0.12190 -0.20551 -2.65092 D43 -0.34532 -0.01340 -0.09091 -0.13279 -0.21770 -0.56301 Item Value Threshold Converged? Maximum Force 0.058131 0.000450 NO RMS Force 0.010317 0.000300 NO Maximum Displacement 0.346581 0.001800 NO RMS Displacement 0.120714 0.001200 NO Predicted change in Energy=-4.598679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172869 -0.039435 -0.042721 2 6 0 -0.127651 -0.021779 1.403445 3 6 0 1.158155 0.026601 2.002445 4 6 0 1.280687 0.068939 3.395676 5 6 0 0.124926 0.060510 4.197864 6 6 0 -1.155277 0.011853 3.609030 7 6 0 -1.288462 -0.032262 2.218323 8 1 0 -2.281021 -0.068069 1.791356 9 1 0 -2.039067 0.010559 4.229289 10 1 0 0.217994 0.093780 5.273845 11 1 0 2.260313 0.108967 3.847950 12 1 0 2.045360 0.033998 1.382985 13 6 0 -1.267027 -0.011387 -0.796699 14 6 0 -1.209372 0.667915 -2.138267 15 1 0 -2.140559 0.550362 -2.688993 16 1 0 -1.049441 1.733397 -1.959260 17 1 0 -0.398659 0.290280 -2.756769 18 1 0 -2.193392 0.054370 -0.250718 19 35 0 -0.652693 -1.942704 -0.902596 20 1 0 0.710514 0.317476 -0.550396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446981 0.000000 3 C 2.441043 1.419309 0.000000 4 C 3.734588 2.441440 1.399249 0.000000 5 C 4.252204 2.807017 2.426639 1.406898 0.000000 6 C 3.781936 2.433465 2.816611 2.445957 1.409970 7 C 2.521293 1.418316 2.456828 2.827885 2.434103 8 H 2.794452 2.188520 3.446948 3.908757 3.405348 9 H 4.662110 3.411738 3.896321 3.423316 2.164797 10 H 5.332579 3.887522 3.404478 2.158114 1.080511 11 H 4.591265 3.419805 2.151145 1.079731 2.164409 12 H 2.637910 2.173823 1.082090 2.153339 3.407685 13 C 1.329079 2.477684 3.703803 4.906456 5.185399 14 C 2.442538 3.766898 4.812688 6.097843 6.503526 15 H 3.349988 4.596433 5.758944 6.997135 7.266442 16 H 2.753984 3.903603 4.845796 6.072499 6.487516 17 H 2.743309 4.180694 5.014311 6.381361 6.978098 18 H 2.033366 2.647516 4.038612 5.036430 5.016425 19 Br 2.142907 3.046876 3.949253 5.124433 5.534642 20 H 1.079576 2.152930 2.608062 3.994790 4.791129 6 7 8 9 10 6 C 0.000000 7 C 1.397766 0.000000 8 H 2.139538 1.081090 0.000000 9 H 1.079726 2.146911 2.451172 0.000000 10 H 2.159675 3.409035 4.289406 2.488443 0.000000 11 H 3.425313 3.907613 4.988450 4.317380 2.490878 12 H 3.898698 3.437521 4.346810 4.978408 4.299027 13 C 4.407207 3.015170 2.780184 5.084987 6.250429 14 C 5.784873 4.413205 4.139086 6.454943 7.570100 15 H 6.397333 5.014705 4.525010 6.940052 8.317334 16 H 5.829302 4.541682 4.339260 6.499667 7.524131 17 H 6.416649 5.064318 4.935295 7.181517 8.056652 18 H 3.997142 2.631077 2.047617 4.482879 6.028029 19 Br 4.942434 3.714045 3.663753 5.663349 6.561539 20 H 4.568961 3.432787 3.818602 5.522661 5.849308 11 12 13 14 15 11 H 0.000000 12 H 2.475455 0.000000 13 C 5.833470 3.965474 0.000000 14 C 6.941608 4.836770 1.504852 0.000000 15 H 7.892663 5.862555 2.158564 1.088222 0.000000 16 H 6.878730 4.861723 2.107881 1.092187 1.767094 17 H 7.122171 4.814195 2.164933 1.087386 1.762512 18 H 6.052896 4.542733 1.077299 2.215305 2.488772 19 Br 5.938236 4.051016 2.029435 2.941446 3.408862 20 H 4.668061 2.366460 2.019773 2.515969 3.571617 16 17 18 19 20 16 H 0.000000 17 H 1.772604 0.000000 18 H 2.654594 3.091441 0.000000 19 Br 3.845473 2.913539 2.605188 0.000000 20 H 2.662174 2.469633 2.931161 2.662854 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.427890 0.515706 0.606672 2 6 0 -0.961147 0.302678 0.261784 3 6 0 -1.798222 -0.227635 1.277910 4 6 0 -3.158079 -0.439608 1.025415 5 6 0 -3.689367 -0.127461 -0.239362 6 6 0 -2.863013 0.398987 -1.253269 7 6 0 -1.503020 0.612999 -1.011674 8 1 0 -0.890915 1.018579 -1.805140 9 1 0 -3.276998 0.641385 -2.220568 10 1 0 -4.739397 -0.290051 -0.435586 11 1 0 -3.792680 -0.840146 1.801734 12 1 0 -1.387112 -0.465865 2.250100 13 6 0 1.356319 1.066048 -0.168952 14 6 0 2.461559 1.861755 0.471263 15 1 0 3.198413 2.187543 -0.260267 16 1 0 2.008997 2.748723 0.919982 17 1 0 2.977475 1.300454 1.246620 18 1 0 1.005714 1.396732 -1.132434 19 35 0 1.788792 -0.916004 -0.224113 20 1 0 0.651256 0.581954 1.660807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0151663 0.5146205 0.4885196 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 742.1384660185 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= 185 RedAO= T EigKep= 5.02D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992085 0.123006 0.002939 -0.025053 Ang= 14.43 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. 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) = -2920.38586074 A.U. after 15 cycles NFock= 15 Conv=0.46D-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 0.096009129 0.021925212 0.081993109 2 6 0.006966300 -0.000203241 0.001805429 3 6 -0.007483683 0.002008798 0.012891140 4 6 -0.009259634 -0.000588969 -0.007194469 5 6 -0.000554953 -0.000442606 -0.011543137 6 6 0.007681379 0.000133558 -0.009165372 7 6 0.008723251 -0.000588326 0.010047740 8 1 -0.002684895 -0.000381609 -0.001350729 9 1 -0.002744817 0.000155263 0.002493200 10 1 0.000248303 0.000146468 0.003624354 11 1 0.003106728 0.000126744 0.001960188 12 1 0.002043053 -0.000198382 -0.002220364 13 6 -0.089899313 0.009472637 -0.066998056 14 6 -0.008658022 -0.000874356 -0.002642953 15 1 -0.002558576 -0.000401651 -0.000981958 16 1 -0.000532451 0.004276208 -0.000138930 17 1 0.004582800 -0.000160103 -0.000408337 18 1 -0.012193375 -0.005277136 -0.003425891 19 35 -0.006152649 -0.022113451 -0.009065618 20 1 0.013361426 -0.007015056 0.000320654 ------------------------------------------------------------------- Cartesian Forces: Max 0.096009129 RMS 0.022791047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128822693 RMS 0.013888776 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.11D-02 DEPred=-4.60D-02 R= 4.60D-01 Trust test= 4.60D-01 RLast= 9.19D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00524 0.00739 0.01986 0.02376 0.02709 Eigenvalues --- 0.02819 0.02832 0.02835 0.02847 0.02856 Eigenvalues --- 0.02862 0.02864 0.02868 0.03790 0.05458 Eigenvalues --- 0.05964 0.07854 0.12361 0.14696 0.15672 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16032 0.19407 0.21439 Eigenvalues --- 0.21804 0.21999 0.22000 0.23525 0.24990 Eigenvalues --- 0.30339 0.30970 0.32047 0.32223 0.32246 Eigenvalues --- 0.32283 0.32325 0.33021 0.33240 0.33262 Eigenvalues --- 0.33294 0.33631 0.34717 0.50482 0.50648 Eigenvalues --- 0.56187 0.56538 0.56909 0.68952 RFO step: Lambda=-3.17669128D-02 EMin= 5.23710291D-03 Quartic linear search produced a step of -0.31838. Iteration 1 RMS(Cart)= 0.06909306 RMS(Int)= 0.01057575 Iteration 2 RMS(Cart)= 0.02132847 RMS(Int)= 0.00137560 Iteration 3 RMS(Cart)= 0.00012581 RMS(Int)= 0.00137275 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00137275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73440 0.00154 0.02655 -0.03543 -0.00887 2.72552 R2 2.51159 0.12882 0.20169 0.10307 0.30475 2.81635 R3 4.04951 0.02279 -0.10355 0.24402 0.14439 4.19390 R4 2.04010 0.00846 0.01179 -0.00302 0.00877 2.04887 R5 2.68211 -0.00455 -0.02400 0.02908 0.00507 2.68718 R6 2.68023 -0.00434 -0.02410 0.02943 0.00532 2.68554 R7 2.64420 -0.00992 -0.01713 0.01398 -0.00315 2.64105 R8 2.04485 0.00294 0.00866 -0.00768 0.00098 2.04584 R9 2.65865 -0.00776 -0.02008 0.02015 0.00008 2.65873 R10 2.04040 0.00364 0.00911 -0.00730 0.00181 2.04220 R11 2.66446 -0.00724 -0.02136 0.02243 0.00108 2.66553 R12 2.04187 0.00364 0.00870 -0.00672 0.00198 2.04385 R13 2.64140 -0.00997 -0.01629 0.01278 -0.00351 2.63788 R14 2.04039 0.00368 0.00919 -0.00736 0.00183 2.04222 R15 2.04296 0.00301 0.00773 -0.00622 0.00151 2.04448 R16 2.84376 0.00473 0.00465 0.00162 0.00626 2.85002 R17 2.03580 0.00843 0.01178 -0.00315 0.00863 2.04443 R18 3.83508 0.00432 -0.05556 0.09183 0.03203 3.86710 R19 2.05644 0.00273 0.00935 -0.00921 0.00014 2.05658 R20 2.06393 0.00407 0.00701 -0.00360 0.00342 2.06735 R21 2.05486 0.00370 0.00928 -0.00748 0.00180 2.05666 A1 2.20488 0.00820 -0.02101 0.05192 0.02711 2.23199 A2 2.00300 0.00954 -0.01044 0.04045 0.02720 2.03020 A3 2.02682 -0.00977 0.01921 -0.05234 -0.03405 1.99277 A4 1.98219 0.00507 -0.00357 0.04544 0.04045 2.02264 A5 1.86310 0.00270 0.02609 -0.07181 -0.04487 1.81823 A6 2.03815 0.00251 0.00627 -0.00473 0.00153 2.03968 A7 2.15142 0.00012 -0.00016 -0.00018 -0.00035 2.15108 A8 2.09351 -0.00263 -0.00607 0.00475 -0.00134 2.09217 A9 2.09507 0.00137 0.00413 -0.00307 0.00106 2.09613 A10 2.09602 -0.00136 -0.00030 -0.00341 -0.00371 2.09231 A11 2.09209 -0.00001 -0.00383 0.00648 0.00265 2.09474 A12 2.08933 -0.00033 0.00093 -0.00280 -0.00187 2.08747 A13 2.09168 0.00065 0.00047 0.00118 0.00164 2.09332 A14 2.10217 -0.00032 -0.00139 0.00162 0.00023 2.10240 A15 2.10363 0.00067 -0.00396 0.00699 0.00304 2.10667 A16 2.09076 -0.00027 0.00166 -0.00275 -0.00110 2.08966 A17 2.08879 -0.00040 0.00230 -0.00424 -0.00194 2.08685 A18 2.09800 0.00003 -0.00020 -0.00014 -0.00034 2.09766 A19 2.09825 -0.00050 -0.00121 0.00095 -0.00026 2.09799 A20 2.08694 0.00046 0.00141 -0.00081 0.00060 2.08753 A21 2.08681 0.00088 0.00519 -0.00575 -0.00058 2.08624 A22 2.12322 -0.00063 -0.00224 0.00159 -0.00064 2.12258 A23 2.07313 -0.00025 -0.00294 0.00413 0.00119 2.07433 A24 2.07570 0.01007 -0.02985 0.08052 0.04955 2.12525 A25 2.00610 0.00511 -0.00505 0.05339 0.04698 2.05308 A26 2.04565 -0.01094 0.01865 -0.06465 -0.04666 1.99899 A27 1.95139 0.00732 0.01789 -0.00808 0.01534 1.96673 A28 1.92286 0.00192 0.03042 -0.11123 -0.07629 1.84657 A29 1.94940 -0.00037 -0.00623 0.01037 0.00420 1.95359 A30 1.87535 0.00125 0.01203 -0.01904 -0.00706 1.86829 A31 1.95938 -0.00141 -0.00641 0.00810 0.00173 1.96111 A32 1.88981 -0.00063 0.00182 -0.00792 -0.00614 1.88367 A33 1.88873 0.00150 -0.00096 0.01093 0.01010 1.89882 A34 1.89953 -0.00035 -0.00002 -0.00361 -0.00368 1.89585 D1 -3.07438 -0.00737 -0.01783 0.00139 -0.01308 -3.08746 D2 0.05203 -0.00763 -0.01435 -0.01132 -0.02235 0.02967 D3 1.83764 0.00726 0.01567 0.02526 0.03726 1.87490 D4 -1.31914 0.00700 0.01915 0.01255 0.02798 -1.29116 D5 -0.35155 0.00344 -0.03251 0.13905 0.10690 -0.24465 D6 2.77486 0.00318 -0.02904 0.12634 0.09762 2.87248 D7 2.58244 0.00115 0.01360 -0.01642 0.00003 2.58247 D8 0.02687 -0.00221 0.03096 -0.11093 -0.08159 -0.05472 D9 -0.14948 -0.00635 0.02234 -0.13097 -0.10653 -0.25601 D10 -2.70505 -0.00972 0.03970 -0.22548 -0.18815 -2.89320 D11 3.12281 -0.00016 0.00460 -0.01395 -0.00935 3.11345 D12 -0.01540 -0.00027 0.00358 -0.01259 -0.00900 -0.02440 D13 -0.00414 0.00007 0.00124 -0.00165 -0.00041 -0.00455 D14 3.14085 -0.00005 0.00021 -0.00028 -0.00007 3.14078 D15 -3.12055 0.00030 -0.00540 0.01770 0.01227 -3.10828 D16 0.01492 0.00026 -0.00359 0.01245 0.00883 0.02374 D17 0.00540 0.00007 -0.00179 0.00452 0.00275 0.00815 D18 3.14086 0.00004 0.00003 -0.00073 -0.00069 3.14017 D19 0.00229 -0.00013 -0.00061 -0.00018 -0.00078 0.00151 D20 -3.13809 -0.00006 -0.00088 0.00143 0.00056 -3.13753 D21 3.14050 -0.00002 0.00041 -0.00156 -0.00114 3.13935 D22 0.00012 0.00005 0.00015 0.00005 0.00020 0.00032 D23 -0.00173 0.00007 0.00055 -0.00090 -0.00034 -0.00207 D24 -3.14094 0.00010 0.00001 0.00116 0.00116 -3.13978 D25 3.13864 -0.00001 0.00081 -0.00252 -0.00169 3.13695 D26 -0.00057 0.00002 0.00028 -0.00046 -0.00019 -0.00076 D27 0.00304 0.00008 -0.00111 0.00383 0.00271 0.00575 D28 -3.13627 0.00004 -0.00144 0.00466 0.00320 -3.13307 D29 -3.14094 0.00005 -0.00057 0.00179 0.00121 -3.13972 D30 0.00294 0.00001 -0.00090 0.00261 0.00170 0.00465 D31 -0.00485 -0.00015 0.00172 -0.00558 -0.00388 -0.00872 D32 -3.14049 -0.00011 -0.00004 -0.00047 -0.00053 -3.14101 D33 3.13447 -0.00012 0.00205 -0.00640 -0.00436 3.13011 D34 -0.00117 -0.00008 0.00028 -0.00129 -0.00101 -0.00218 D35 3.05902 -0.00636 -0.01048 -0.04428 -0.05474 3.00427 D36 -1.15403 -0.00657 -0.00440 -0.05987 -0.06422 -1.21825 D37 0.93388 -0.00703 -0.00052 -0.07187 -0.07229 0.86159 D38 -0.68162 0.00256 -0.03835 0.09257 0.05428 -0.62735 D39 1.38852 0.00236 -0.03227 0.07698 0.04479 1.43331 D40 -2.80676 0.00189 -0.02839 0.06497 0.03673 -2.77004 D41 1.56212 0.00242 0.05935 -0.13658 -0.07743 1.48470 D42 -2.65092 0.00221 0.06543 -0.15218 -0.08691 -2.73783 D43 -0.56301 0.00175 0.06931 -0.16418 -0.09498 -0.65799 Item Value Threshold Converged? Maximum Force 0.128823 0.000450 NO RMS Force 0.013889 0.000300 NO Maximum Displacement 0.310258 0.001800 NO RMS Displacement 0.087424 0.001200 NO Predicted change in Energy=-2.915309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115040 -0.022196 0.007290 2 6 0 -0.084552 -0.018639 1.449248 3 6 0 1.196914 0.012948 2.064807 4 6 0 1.304629 0.052270 3.457679 5 6 0 0.138646 0.058525 4.245032 6 6 0 -1.136802 0.028054 3.643428 7 6 0 -1.256320 -0.015760 2.253337 8 1 0 -2.245111 -0.037976 1.814834 9 1 0 -2.027212 0.041077 4.255721 10 1 0 0.219610 0.090633 5.323076 11 1 0 2.279780 0.080022 3.922646 12 1 0 2.089656 0.010000 1.452394 13 6 0 -1.309848 0.011392 -0.882900 14 6 0 -1.276854 0.686661 -2.231042 15 1 0 -2.184302 0.499298 -2.801848 16 1 0 -1.209911 1.763304 -2.048871 17 1 0 -0.418678 0.380873 -2.826448 18 1 0 -2.285016 -0.009926 -0.414900 19 35 0 -0.686199 -1.936110 -0.960220 20 1 0 0.829067 0.238920 -0.457474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442285 0.000000 3 C 2.440458 1.421993 0.000000 4 C 3.731781 2.443081 1.397584 0.000000 5 C 4.246096 2.805740 2.423920 1.406940 0.000000 6 C 3.777304 2.433893 2.817535 2.448606 1.410540 7 C 2.519383 1.421129 2.460635 2.830817 2.432755 8 H 2.793684 2.191357 3.451466 3.912510 3.405506 9 H 4.659354 3.413764 3.898190 3.426100 2.165955 10 H 5.327504 3.887286 3.402569 2.158342 1.081557 11 H 4.590820 3.423083 2.151433 1.080687 2.165375 12 H 2.636295 2.174399 1.082611 2.153885 3.406996 13 C 1.490346 2.634610 3.869474 5.067325 5.328793 14 C 2.619622 3.932375 5.002773 6.279176 6.658658 15 H 3.527755 4.769594 5.945880 7.180121 7.432959 16 H 2.935055 4.083944 5.077292 6.290679 6.658685 17 H 2.878320 4.307299 5.164289 6.524417 7.100728 18 H 2.210699 2.883950 4.274728 5.280746 5.252979 19 Br 2.219316 3.137548 4.061493 5.237831 5.635032 20 H 1.084216 2.129935 2.558959 3.948343 4.756341 6 7 8 9 10 6 C 0.000000 7 C 1.395907 0.000000 8 H 2.139267 1.081890 0.000000 9 H 1.080695 2.146403 2.451868 0.000000 10 H 2.159858 3.407783 4.289423 2.487954 0.000000 11 H 3.428366 3.911492 4.993139 4.320027 2.491107 12 H 3.900127 3.440600 4.350158 4.980784 4.299506 13 C 4.529665 3.136811 2.855683 5.188537 6.392156 14 C 5.912934 4.539105 4.222765 6.561853 7.723947 15 H 6.546825 5.165397 4.648238 7.074173 8.482935 16 H 5.951362 4.655773 4.386852 6.586496 7.693306 17 H 6.519163 5.163640 5.005277 7.270486 8.179632 18 H 4.217803 2.859674 2.230267 4.678008 6.261599 19 Br 5.025391 3.786783 3.705947 5.737040 6.663931 20 H 4.552637 3.429606 3.832835 5.514678 5.814480 11 12 13 14 15 11 H 0.000000 12 H 2.478547 0.000000 13 C 5.998617 4.124346 0.000000 14 C 7.133410 5.035768 1.508166 0.000000 15 H 8.082242 6.050182 2.164506 1.088295 0.000000 16 H 7.118314 5.120554 2.106816 1.093996 1.764687 17 H 7.274782 4.973709 2.169811 1.088338 1.769762 18 H 6.297599 4.756568 1.081865 2.190890 2.442739 19 Br 6.058399 4.160940 2.046382 2.973683 3.401047 20 H 4.616846 2.299801 2.192650 2.789430 3.826784 16 17 18 19 20 16 H 0.000000 17 H 1.772510 0.000000 18 H 2.640087 3.074330 0.000000 19 Br 3.891670 2.987103 2.561986 0.000000 20 H 3.002287 2.681242 3.124300 2.698062 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.355055 0.461924 0.673153 2 6 0 -1.023627 0.275947 0.292581 3 6 0 -1.886914 -0.298673 1.265521 4 6 0 -3.243285 -0.478146 0.980409 5 6 0 -3.747225 -0.088764 -0.274145 6 6 0 -2.898733 0.482676 -1.245300 7 6 0 -1.541501 0.662612 -0.973082 8 1 0 -0.910551 1.103475 -1.733364 9 1 0 -3.295915 0.786125 -2.203458 10 1 0 -4.796887 -0.225169 -0.496332 11 1 0 -3.897771 -0.911634 1.723120 12 1 0 -1.492381 -0.593970 2.229466 13 6 0 1.446548 1.093349 -0.121252 14 6 0 2.569606 1.854666 0.537309 15 1 0 3.346423 2.129110 -0.173762 16 1 0 2.139563 2.776982 0.938834 17 1 0 3.023516 1.298058 1.355009 18 1 0 1.212247 1.418370 -1.126188 19 35 0 1.827240 -0.912592 -0.258910 20 1 0 0.538797 0.365834 1.737356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949929 0.4919558 0.4673758 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 729.8764702933 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= 185 RedAO= T EigKep= 5.06D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999722 -0.023211 0.003084 0.002705 Ang= -2.70 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. 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) = -2920.40596854 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 -0.009825954 0.019144684 0.008436146 2 6 -0.002036150 -0.001135896 -0.004822463 3 6 -0.006482702 0.001129731 0.010744557 4 6 -0.008458439 -0.000203751 -0.007150084 5 6 -0.000588954 -0.000203790 -0.010081825 6 6 0.006786755 -0.000001414 -0.008517469 7 6 0.007352302 -0.000307760 0.010255250 8 1 -0.001503456 -0.000244254 -0.002213911 9 1 -0.002120293 0.000014524 0.002170016 10 1 0.000236699 0.000046369 0.002964362 11 1 0.002451599 0.000051333 0.001578051 12 1 0.002051658 -0.000241608 -0.001668822 13 6 0.012326281 -0.004523128 0.002254745 14 6 0.003586145 0.000792595 0.004705810 15 1 -0.002640736 -0.002512170 0.000382214 16 1 -0.000381370 0.003513157 -0.000790033 17 1 0.003452689 0.000466180 -0.000882875 18 1 -0.001677262 0.000065330 0.005291665 19 35 -0.004052730 -0.011865958 -0.006595982 20 1 0.001523920 -0.003984173 -0.006059349 ------------------------------------------------------------------- Cartesian Forces: Max 0.019144684 RMS 0.005483629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016694263 RMS 0.003321003 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.01D-02 DEPred=-2.92D-02 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 8.4853D-01 1.5104D+00 Trust test= 6.90D-01 RLast= 5.03D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.00738 0.01986 0.02186 0.02590 Eigenvalues --- 0.02819 0.02832 0.02835 0.02847 0.02856 Eigenvalues --- 0.02862 0.02864 0.02868 0.03650 0.05402 Eigenvalues --- 0.06017 0.07919 0.12295 0.15052 0.15776 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16026 0.19045 0.21256 Eigenvalues --- 0.21701 0.21998 0.22000 0.23527 0.24985 Eigenvalues --- 0.30477 0.31500 0.32177 0.32227 0.32246 Eigenvalues --- 0.32312 0.32617 0.33218 0.33243 0.33263 Eigenvalues --- 0.33299 0.33653 0.47123 0.50457 0.50662 Eigenvalues --- 0.56187 0.56507 0.56910 0.68782 RFO step: Lambda=-3.53233117D-03 EMin= 5.22232604D-03 Quartic linear search produced a step of -0.08880. Iteration 1 RMS(Cart)= 0.03387974 RMS(Int)= 0.00060972 Iteration 2 RMS(Cart)= 0.00069110 RMS(Int)= 0.00018714 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00018714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72552 -0.00679 0.00079 -0.01936 -0.01858 2.70695 R2 2.81635 -0.01669 -0.02706 0.00013 -0.02700 2.78935 R3 4.19390 0.01111 -0.01282 0.10004 0.08718 4.28108 R4 2.04887 0.00297 -0.00078 0.00977 0.00899 2.05787 R5 2.68718 -0.00461 -0.00045 -0.00321 -0.00366 2.68351 R6 2.68554 -0.00465 -0.00047 -0.00325 -0.00372 2.68182 R7 2.64105 -0.00954 0.00028 -0.01332 -0.01304 2.62801 R8 2.04584 0.00264 -0.00009 0.00741 0.00732 2.05316 R9 2.65873 -0.00680 -0.00001 -0.00798 -0.00798 2.65075 R10 2.04220 0.00289 -0.00016 0.00805 0.00789 2.05009 R11 2.66553 -0.00667 -0.00010 -0.00753 -0.00763 2.65791 R12 2.04385 0.00297 -0.00018 0.00830 0.00813 2.05197 R13 2.63788 -0.00958 0.00031 -0.01355 -0.01324 2.62464 R14 2.04222 0.00298 -0.00016 0.00830 0.00813 2.05035 R15 2.04448 0.00228 -0.00013 0.00652 0.00639 2.05086 R16 2.85002 -0.00195 -0.00056 -0.00437 -0.00492 2.84510 R17 2.04443 0.00380 -0.00077 0.01197 0.01120 2.05563 R18 3.86710 0.00209 -0.00284 0.00121 -0.00154 3.86556 R19 2.05658 0.00243 -0.00001 0.00652 0.00651 2.06309 R20 2.06735 0.00330 -0.00030 0.00947 0.00917 2.07652 R21 2.05666 0.00308 -0.00016 0.00860 0.00844 2.06510 A1 2.23199 -0.00271 -0.00241 -0.00644 -0.00901 2.22298 A2 2.03020 0.00054 -0.00242 0.00310 0.00088 2.03108 A3 1.99277 0.00532 0.00302 0.02276 0.02560 2.01838 A4 2.02264 -0.00226 -0.00359 -0.00052 -0.00444 2.01820 A5 1.81823 -0.00334 0.00398 -0.03702 -0.03296 1.78528 A6 2.03968 0.00215 -0.00014 0.00774 0.00760 2.04728 A7 2.15108 -0.00057 0.00003 -0.00281 -0.00278 2.14829 A8 2.09217 -0.00159 0.00012 -0.00501 -0.00489 2.08728 A9 2.09613 0.00042 -0.00009 0.00203 0.00194 2.09807 A10 2.09231 -0.00043 0.00033 -0.00271 -0.00238 2.08993 A11 2.09474 0.00002 -0.00024 0.00068 0.00044 2.09518 A12 2.08747 0.00006 0.00017 -0.00069 -0.00052 2.08694 A13 2.09332 0.00035 -0.00015 0.00246 0.00231 2.09563 A14 2.10240 -0.00041 -0.00002 -0.00177 -0.00179 2.10061 A15 2.10667 0.00063 -0.00027 0.00232 0.00205 2.10871 A16 2.08966 -0.00033 0.00010 -0.00116 -0.00106 2.08860 A17 2.08685 -0.00030 0.00017 -0.00115 -0.00098 2.08587 A18 2.09766 -0.00039 0.00003 -0.00230 -0.00228 2.09539 A19 2.09799 -0.00040 0.00002 -0.00215 -0.00213 2.09586 A20 2.08753 0.00079 -0.00005 0.00446 0.00441 2.09194 A21 2.08624 0.00087 0.00005 0.00365 0.00370 2.08994 A22 2.12258 -0.00188 0.00006 -0.01014 -0.01008 2.11250 A23 2.07433 0.00101 -0.00011 0.00649 0.00638 2.08071 A24 2.12525 -0.00564 -0.00440 -0.01785 -0.02294 2.10231 A25 2.05308 -0.00108 -0.00417 -0.01954 -0.02437 2.02871 A26 1.99899 0.00524 0.00414 0.00887 0.01215 2.01114 A27 1.96673 -0.00376 -0.00136 0.01267 0.01152 1.97824 A28 1.84657 -0.00126 0.00677 0.00018 0.00723 1.85381 A29 1.95359 -0.00408 -0.00037 -0.02420 -0.02455 1.92904 A30 1.86829 0.00253 0.00063 0.01553 0.01618 1.88448 A31 1.96111 0.00030 -0.00015 0.00143 0.00122 1.96233 A32 1.88367 0.00057 0.00055 0.00271 0.00337 1.88704 A33 1.89882 0.00184 -0.00090 0.00874 0.00778 1.90660 A34 1.89585 -0.00111 0.00033 -0.00370 -0.00342 1.89243 D1 -3.08746 -0.00027 0.00116 0.00600 0.00676 -3.08070 D2 0.02967 -0.00042 0.00199 0.00182 0.00340 0.03307 D3 1.87490 0.00130 -0.00331 0.04161 0.03845 1.91334 D4 -1.29116 0.00115 -0.00248 0.03743 0.03509 -1.25607 D5 -0.24465 0.00095 -0.00949 0.07104 0.06182 -0.18284 D6 2.87248 0.00080 -0.00867 0.06686 0.05845 2.93094 D7 2.58247 -0.00077 -0.00000 -0.02598 -0.02582 2.55665 D8 -0.05472 0.00099 0.00725 0.03477 0.04138 -0.01334 D9 -0.25601 -0.00309 0.00946 -0.09530 -0.08523 -0.34124 D10 -2.89320 -0.00134 0.01671 -0.03455 -0.01803 -2.91123 D11 3.11345 -0.00020 0.00083 -0.00469 -0.00387 3.10958 D12 -0.02440 -0.00024 0.00080 -0.00650 -0.00570 -0.03010 D13 -0.00455 -0.00006 0.00004 -0.00069 -0.00065 -0.00520 D14 3.14078 -0.00010 0.00001 -0.00250 -0.00249 3.13830 D15 -3.10828 0.00020 -0.00109 0.00562 0.00452 -3.10376 D16 0.02374 0.00019 -0.00078 0.00556 0.00476 0.02851 D17 0.00815 0.00009 -0.00024 0.00150 0.00126 0.00941 D18 3.14017 0.00009 0.00006 0.00143 0.00150 -3.14152 D19 0.00151 0.00001 0.00007 -0.00059 -0.00052 0.00099 D20 -3.13753 -0.00002 -0.00005 -0.00106 -0.00111 -3.13864 D21 3.13935 0.00005 0.00010 0.00122 0.00132 3.14067 D22 0.00032 0.00002 -0.00002 0.00074 0.00072 0.00104 D23 -0.00207 0.00003 0.00003 0.00111 0.00114 -0.00093 D24 -3.13978 -0.00003 -0.00010 -0.00038 -0.00048 -3.14026 D25 3.13695 0.00006 0.00015 0.00159 0.00174 3.13869 D26 -0.00076 -0.00000 0.00002 0.00011 0.00012 -0.00063 D27 0.00575 -0.00001 -0.00024 -0.00031 -0.00055 0.00520 D28 -3.13307 -0.00006 -0.00028 -0.00161 -0.00189 -3.13496 D29 -3.13972 0.00005 -0.00011 0.00117 0.00106 -3.13866 D30 0.00465 -0.00000 -0.00015 -0.00013 -0.00028 0.00437 D31 -0.00872 -0.00006 0.00034 -0.00100 -0.00066 -0.00938 D32 -3.14101 -0.00004 0.00005 -0.00085 -0.00081 3.14137 D33 3.13011 -0.00001 0.00039 0.00028 0.00067 3.13077 D34 -0.00218 0.00001 0.00009 0.00043 0.00052 -0.00166 D35 3.00427 0.00158 0.00486 -0.01948 -0.01449 2.98978 D36 -1.21825 0.00155 0.00570 -0.02017 -0.01443 -1.23268 D37 0.86159 0.00199 0.00642 -0.01390 -0.00740 0.85419 D38 -0.62735 -0.00169 -0.00482 -0.08580 -0.09065 -0.71800 D39 1.43331 -0.00172 -0.00398 -0.08649 -0.09058 1.34273 D40 -2.77004 -0.00128 -0.00326 -0.08022 -0.08356 -2.85359 D41 1.48470 -0.00234 0.00688 -0.06886 -0.06195 1.42275 D42 -2.73783 -0.00237 0.00772 -0.06954 -0.06188 -2.79971 D43 -0.65799 -0.00193 0.00843 -0.06328 -0.05485 -0.71285 Item Value Threshold Converged? Maximum Force 0.016694 0.000450 NO RMS Force 0.003321 0.000300 NO Maximum Displacement 0.120987 0.001800 NO RMS Displacement 0.034078 0.001200 NO Predicted change in Energy=-2.298607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110749 -0.033473 0.003549 2 6 0 -0.078917 -0.025242 1.435626 3 6 0 1.196394 0.021230 2.058503 4 6 0 1.296768 0.070046 3.444698 5 6 0 0.130202 0.071874 4.223627 6 6 0 -1.139382 0.026082 3.620044 7 6 0 -1.250403 -0.027982 2.236643 8 1 0 -2.236764 -0.063110 1.785346 9 1 0 -2.034024 0.034257 4.233861 10 1 0 0.206751 0.111215 5.306068 11 1 0 2.272152 0.108262 3.918079 12 1 0 2.094953 0.020326 1.447729 13 6 0 -1.303054 -0.006929 -0.866199 14 6 0 -1.262941 0.700449 -2.194628 15 1 0 -2.168795 0.491540 -2.767063 16 1 0 -1.222116 1.781513 -2.002011 17 1 0 -0.389151 0.422220 -2.789021 18 1 0 -2.266399 0.009160 -0.361223 19 35 0 -0.749326 -1.972965 -0.977700 20 1 0 0.837261 0.174896 -0.490138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432455 0.000000 3 C 2.436073 1.420054 0.000000 4 C 3.719318 2.436792 1.390681 0.000000 5 C 4.228264 2.797519 2.413937 1.402716 0.000000 6 C 3.760408 2.428765 2.809676 2.442847 1.406504 7 C 2.507100 1.419160 2.453767 2.820831 2.421601 8 H 2.774098 2.186331 3.445040 3.906024 3.400877 9 H 4.647485 3.414103 3.894606 3.423191 2.164577 10 H 5.313987 3.883368 3.396199 2.157436 1.085857 11 H 4.584960 3.421684 2.150082 1.084862 2.163940 12 H 2.636982 2.174381 1.086487 2.151152 3.401252 13 C 1.476061 2.607153 3.847325 5.034762 5.288361 14 C 2.588082 3.886809 4.959716 6.225071 6.597723 15 H 3.491057 4.721996 5.901844 7.125570 7.370974 16 H 2.924308 4.048286 5.043368 6.240235 6.596226 17 H 2.843169 4.259591 5.115978 6.467271 7.040576 18 H 2.186710 2.831065 4.224471 5.213914 5.173826 19 Br 2.265449 3.172888 4.120822 5.283748 5.657627 20 H 1.088975 2.141963 2.578403 3.962963 4.767613 6 7 8 9 10 6 C 0.000000 7 C 1.388901 0.000000 8 H 2.139700 1.085269 0.000000 9 H 1.085000 2.146349 2.458822 0.000000 10 H 2.159166 3.400595 4.289130 2.485281 0.000000 11 H 3.425513 3.905661 4.990816 4.318374 2.488455 12 H 3.896139 3.437459 4.345655 4.981082 4.296551 13 C 4.489348 3.103360 2.811701 5.152342 6.355340 14 C 5.854950 4.490760 4.167919 6.508752 7.666005 15 H 6.486252 5.113748 4.586577 7.017136 8.423972 16 H 5.890321 4.608824 4.333154 6.526729 7.631486 17 H 6.464973 5.118763 4.957223 7.223365 8.122948 18 H 4.137745 2.789719 2.147990 4.601024 6.184260 19 Br 5.028676 3.790256 3.673479 5.730599 6.689068 20 H 4.563206 3.440180 3.831985 5.529939 5.830746 11 12 13 14 15 11 H 0.000000 12 H 2.478257 0.000000 13 C 5.973666 4.111138 0.000000 14 C 7.086096 5.000478 1.505562 0.000000 15 H 8.034926 6.013822 2.147385 1.091740 0.000000 16 H 7.075107 5.099553 2.120176 1.098848 1.773566 17 H 7.222623 4.927712 2.171781 1.092806 1.781129 18 H 6.238645 4.721634 1.087793 2.201405 2.455663 19 Br 6.117965 4.236253 2.045568 2.981922 3.360133 20 H 4.636349 2.315386 2.180695 2.755420 3.784312 16 17 18 19 20 16 H 0.000000 17 H 1.777890 0.000000 18 H 2.631340 3.096593 0.000000 19 Br 3.920313 3.024487 2.571065 0.000000 20 H 3.017948 2.617273 3.110754 2.714458 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.332794 0.529521 0.644097 2 6 0 -1.031564 0.294562 0.276336 3 6 0 -1.910753 -0.162870 1.293359 4 6 0 -3.256299 -0.373885 1.012334 5 6 0 -3.739137 -0.133108 -0.282465 6 6 0 -2.879621 0.320030 -1.299397 7 6 0 -1.533148 0.529018 -1.030362 8 1 0 -0.882176 0.878623 -1.825234 9 1 0 -3.267094 0.508346 -2.295201 10 1 0 -4.789726 -0.296166 -0.503282 11 1 0 -3.926509 -0.720749 1.791711 12 1 0 -1.528744 -0.346106 2.293832 13 6 0 1.410166 1.069364 -0.208309 14 6 0 2.490712 1.934464 0.383922 15 1 0 3.280035 2.115928 -0.348155 16 1 0 2.042677 2.901828 0.650265 17 1 0 2.928507 1.496863 1.284514 18 1 0 1.138839 1.304301 -1.235188 19 35 0 1.861766 -0.925515 -0.178932 20 1 0 0.543466 0.507561 1.712274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852014 0.4903670 0.4664731 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 729.0816947782 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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998783 0.049016 0.002478 -0.004809 Ang= 5.65 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. 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) = -2920.40916277 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.001817298 0.015321631 0.007934014 2 6 -0.000139489 -0.000824692 -0.004770752 3 6 -0.001016955 0.000507107 0.004672069 4 6 -0.001947890 0.000086121 -0.002695710 5 6 0.000060169 -0.000078463 -0.002667264 6 6 0.001091166 -0.000070453 -0.003382910 7 6 0.001266038 0.000123310 0.005074389 8 1 0.000289694 -0.000289010 -0.000129807 9 1 0.000173216 -0.000047535 0.000221876 10 1 0.000010586 -0.000010278 0.000082381 11 1 -0.000090723 0.000009204 0.000196779 12 1 -0.000129720 -0.000146395 -0.000222783 13 6 0.007083975 -0.002320632 0.004043697 14 6 0.000434052 0.000009564 0.000272217 15 1 0.000136535 -0.000582316 -0.000717009 16 1 -0.000950182 -0.000219958 -0.000092636 17 1 0.000560515 0.000467906 0.000457915 18 1 0.000703842 -0.000626752 0.000301512 19 35 -0.004944911 -0.007932499 -0.006326550 20 1 -0.000772622 -0.003375861 -0.002251429 ------------------------------------------------------------------- Cartesian Forces: Max 0.015321631 RMS 0.003231074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009980249 RMS 0.001692036 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.19D-03 DEPred=-2.30D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.4270D+00 7.8846D-01 Trust test= 1.39D+00 RLast= 2.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00730 0.01799 0.01985 0.02476 Eigenvalues --- 0.02817 0.02833 0.02835 0.02848 0.02856 Eigenvalues --- 0.02862 0.02864 0.02868 0.03808 0.05501 Eigenvalues --- 0.05968 0.06121 0.12144 0.13868 0.15297 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16024 0.16689 0.18530 0.21335 Eigenvalues --- 0.21687 0.21999 0.22030 0.23469 0.25148 Eigenvalues --- 0.30502 0.31534 0.32177 0.32208 0.32246 Eigenvalues --- 0.32322 0.32863 0.33240 0.33261 0.33294 Eigenvalues --- 0.33619 0.35511 0.43639 0.50467 0.50649 Eigenvalues --- 0.56178 0.56221 0.56912 0.67252 RFO step: Lambda=-3.31513695D-03 EMin= 4.83640499D-03 Quartic linear search produced a step of 1.10916. Iteration 1 RMS(Cart)= 0.05630010 RMS(Int)= 0.00420683 Iteration 2 RMS(Cart)= 0.00562875 RMS(Int)= 0.00098012 Iteration 3 RMS(Cart)= 0.00002845 RMS(Int)= 0.00097958 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70695 -0.00364 -0.02060 -0.02031 -0.04092 2.66603 R2 2.78935 -0.00652 -0.02994 -0.01475 -0.04431 2.74504 R3 4.28108 0.00998 0.09670 0.14603 0.24111 4.52219 R4 2.05787 -0.00030 0.00998 -0.00746 0.00251 2.06038 R5 2.68351 -0.00088 -0.00406 0.00917 0.00511 2.68862 R6 2.68182 -0.00036 -0.00413 0.01110 0.00698 2.68881 R7 2.62801 -0.00399 -0.01447 -0.00147 -0.01594 2.61207 R8 2.05316 0.00002 0.00812 -0.00533 0.00279 2.05595 R9 2.65075 -0.00248 -0.00885 0.00299 -0.00587 2.64488 R10 2.05009 0.00000 0.00875 -0.00583 0.00292 2.05301 R11 2.65791 -0.00219 -0.00846 0.00445 -0.00402 2.65389 R12 2.05197 0.00008 0.00901 -0.00534 0.00367 2.05564 R13 2.62464 -0.00428 -0.01469 -0.00274 -0.01743 2.60721 R14 2.05035 -0.00002 0.00902 -0.00609 0.00293 2.05328 R15 2.05086 -0.00020 0.00708 -0.00577 0.00131 2.05217 R16 2.84510 -0.00008 -0.00546 0.00231 -0.00315 2.84195 R17 2.05563 -0.00049 0.01243 -0.00979 0.00263 2.05826 R18 3.86556 -0.00075 -0.00171 -0.01401 -0.01410 3.85147 R19 2.06309 0.00037 0.00722 -0.00343 0.00379 2.06688 R20 2.07652 -0.00027 0.01017 -0.00752 0.00265 2.07917 R21 2.06510 0.00008 0.00936 -0.00585 0.00351 2.06862 A1 2.22298 0.00094 -0.00999 0.02595 0.01194 2.23493 A2 2.03108 0.00236 0.00098 0.00507 0.00734 2.03842 A3 2.01838 0.00146 0.02840 -0.00312 0.02120 2.03957 A4 2.01820 -0.00204 -0.00493 -0.00170 -0.01161 2.00659 A5 1.78528 -0.00232 -0.03655 -0.04341 -0.07848 1.70679 A6 2.04728 0.00036 0.00843 -0.00266 0.00575 2.05303 A7 2.14829 0.00084 -0.00309 0.00702 0.00391 2.15220 A8 2.08728 -0.00120 -0.00542 -0.00448 -0.00991 2.07737 A9 2.09807 0.00043 0.00215 0.00253 0.00468 2.10275 A10 2.08993 -0.00048 -0.00264 -0.00477 -0.00741 2.08252 A11 2.09518 0.00006 0.00049 0.00224 0.00273 2.09791 A12 2.08694 -0.00001 -0.00058 -0.00149 -0.00208 2.08486 A13 2.09563 0.00023 0.00257 0.00231 0.00487 2.10051 A14 2.10061 -0.00022 -0.00198 -0.00081 -0.00279 2.09781 A15 2.10871 0.00041 0.00227 0.00257 0.00483 2.11354 A16 2.08860 -0.00021 -0.00118 -0.00118 -0.00235 2.08625 A17 2.08587 -0.00020 -0.00108 -0.00139 -0.00247 2.08340 A18 2.09539 -0.00006 -0.00252 -0.00044 -0.00297 2.09242 A19 2.09586 -0.00025 -0.00236 -0.00139 -0.00375 2.09211 A20 2.09194 0.00032 0.00489 0.00183 0.00672 2.09866 A21 2.08994 0.00044 0.00410 0.00133 0.00543 2.09537 A22 2.11250 -0.00047 -0.01118 0.00012 -0.01108 2.10142 A23 2.08071 0.00003 0.00708 -0.00138 0.00568 2.08639 A24 2.10231 -0.00275 -0.02544 0.00887 -0.01901 2.08330 A25 2.02871 0.00040 -0.02703 0.01510 -0.01351 2.01520 A26 2.01114 0.00169 0.01347 -0.01967 -0.00831 2.00283 A27 1.97824 -0.00376 0.01278 -0.02589 -0.01468 1.96357 A28 1.85381 -0.00048 0.00802 -0.03299 -0.02472 1.82909 A29 1.92904 0.00041 -0.02723 0.01893 -0.00829 1.92075 A30 1.88448 0.00006 0.01795 -0.00986 0.00813 1.89261 A31 1.96233 -0.00039 0.00135 -0.00484 -0.00357 1.95875 A32 1.88704 -0.00019 0.00374 -0.00385 0.00003 1.88706 A33 1.90660 -0.00002 0.00863 -0.00337 0.00516 1.91177 A34 1.89243 0.00013 -0.00379 0.00264 -0.00121 1.89122 D1 -3.08070 -0.00057 0.00749 -0.01377 -0.00783 -3.08854 D2 0.03307 -0.00068 0.00377 -0.01907 -0.01692 0.01615 D3 1.91334 0.00097 0.04265 0.03370 0.07700 1.99035 D4 -1.25607 0.00086 0.03892 0.02840 0.06792 -1.18815 D5 -0.18284 0.00098 0.06856 0.09278 0.16233 -0.02050 D6 2.93094 0.00087 0.06484 0.08748 0.15325 3.08418 D7 2.55665 0.00028 -0.02864 0.02623 -0.00253 2.55412 D8 -0.01334 0.00092 0.04590 0.02461 0.06928 0.05594 D9 -0.34124 -0.00169 -0.09453 -0.08015 -0.17384 -0.51508 D10 -2.91123 -0.00105 -0.02000 -0.08176 -0.10203 -3.01326 D11 3.10958 -0.00018 -0.00429 -0.00976 -0.01406 3.09552 D12 -0.03010 -0.00013 -0.00633 -0.00632 -0.01265 -0.04275 D13 -0.00520 -0.00010 -0.00072 -0.00485 -0.00559 -0.01080 D14 3.13830 -0.00006 -0.00276 -0.00141 -0.00418 3.13412 D15 -3.10376 0.00012 0.00502 0.00542 0.01041 -3.09334 D16 0.02851 0.00024 0.00528 0.01326 0.01847 0.04698 D17 0.00941 0.00003 0.00139 0.00005 0.00145 0.01085 D18 -3.14152 0.00015 0.00166 0.00788 0.00951 -3.13201 D19 0.00099 0.00010 -0.00057 0.00571 0.00516 0.00615 D20 -3.13864 0.00005 -0.00123 0.00284 0.00161 -3.13703 D21 3.14067 0.00005 0.00146 0.00226 0.00372 -3.13879 D22 0.00104 -0.00000 0.00080 -0.00062 0.00018 0.00122 D23 -0.00093 -0.00002 0.00126 -0.00181 -0.00053 -0.00146 D24 -3.14026 -0.00006 -0.00053 -0.00323 -0.00377 3.13916 D25 3.13869 0.00004 0.00193 0.00107 0.00301 -3.14148 D26 -0.00063 -0.00000 0.00014 -0.00035 -0.00022 -0.00085 D27 0.00520 -0.00006 -0.00061 -0.00299 -0.00362 0.00158 D28 -3.13496 -0.00007 -0.00210 -0.00310 -0.00522 -3.14018 D29 -3.13866 -0.00001 0.00118 -0.00157 -0.00039 -3.13905 D30 0.00437 -0.00003 -0.00031 -0.00168 -0.00200 0.00237 D31 -0.00938 0.00005 -0.00073 0.00381 0.00305 -0.00633 D32 3.14137 -0.00007 -0.00089 -0.00389 -0.00484 3.13652 D33 3.13077 0.00006 0.00074 0.00391 0.00465 3.13543 D34 -0.00166 -0.00005 0.00058 -0.00378 -0.00324 -0.00490 D35 2.98978 0.00091 -0.01608 -0.04495 -0.06039 2.92939 D36 -1.23268 0.00095 -0.01600 -0.04477 -0.06026 -1.29293 D37 0.85419 0.00091 -0.00821 -0.05093 -0.05858 0.79561 D38 -0.71800 -0.00010 -0.10054 -0.03274 -0.13329 -0.85129 D39 1.34273 -0.00006 -0.10047 -0.03255 -0.13315 1.20958 D40 -2.85359 -0.00010 -0.09268 -0.03871 -0.13148 -2.98507 D41 1.42275 -0.00253 -0.06871 -0.11571 -0.18485 1.23790 D42 -2.79971 -0.00249 -0.06864 -0.11552 -0.18471 -2.98442 D43 -0.71285 -0.00253 -0.06084 -0.12169 -0.18303 -0.89588 Item Value Threshold Converged? Maximum Force 0.009980 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.314278 0.001800 NO RMS Displacement 0.058627 0.001200 NO Predicted change in Energy=-3.190693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120204 -0.019113 0.014991 2 6 0 -0.082646 -0.021274 1.425293 3 6 0 1.193257 0.043655 2.051470 4 6 0 1.296276 0.099951 3.428722 5 6 0 0.133130 0.085176 4.207044 6 6 0 -1.137027 0.015861 3.611916 7 6 0 -1.250349 -0.040816 2.238068 8 1 0 -2.235099 -0.099072 1.783990 9 1 0 -2.026922 0.006914 4.235294 10 1 0 0.212789 0.127130 5.291111 11 1 0 2.271473 0.153757 3.904514 12 1 0 2.089554 0.051763 1.434825 13 6 0 -1.287498 -0.016920 -0.849594 14 6 0 -1.230228 0.711475 -2.164077 15 1 0 -2.092323 0.441101 -2.780490 16 1 0 -1.277339 1.792574 -1.965197 17 1 0 -0.307062 0.501929 -2.713753 18 1 0 -2.248138 0.038023 -0.339223 19 35 0 -0.915635 -2.011171 -1.045969 20 1 0 0.836447 0.052428 -0.503146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410803 0.000000 3 C 2.424121 1.422759 0.000000 4 C 3.697857 2.435128 1.382246 0.000000 5 C 4.200995 2.792137 2.402518 1.399611 0.000000 6 C 3.738050 2.427842 2.804636 2.441637 1.404379 7 C 2.493947 1.422855 2.452176 2.814742 2.409721 8 H 2.758357 2.183523 3.441736 3.900687 3.393177 9 H 4.631113 3.417179 3.891014 3.420944 2.161654 10 H 5.288639 3.879929 3.385788 2.154803 1.087799 11 H 4.569287 3.423309 2.146728 1.086408 2.160726 12 H 2.627542 2.173448 1.087964 2.146448 3.393215 13 C 1.452614 2.574257 3.817589 4.999353 5.253398 14 C 2.552303 3.838937 4.908166 6.167380 6.545393 15 H 3.451922 4.684144 5.856692 7.081899 7.341999 16 H 2.922725 4.026507 5.029531 6.211508 6.557529 17 H 2.784321 4.178015 5.016804 6.360996 6.947293 18 H 2.157971 2.793992 4.190304 5.173404 5.132368 19 Br 2.393040 3.280350 4.273624 5.419616 5.752280 20 H 1.090305 2.137531 2.579429 3.958950 4.762521 6 7 8 9 10 6 C 0.000000 7 C 1.379678 0.000000 8 H 2.135483 1.085962 0.000000 9 H 1.086551 2.143421 2.462410 0.000000 10 H 2.157331 3.389697 4.282899 2.479013 0.000000 11 H 3.423814 3.901043 4.986957 4.313604 2.482245 12 H 3.892536 3.436383 4.341347 4.978957 4.289390 13 C 4.464167 3.087978 2.800082 5.138424 6.322963 14 C 5.818475 4.466008 4.153791 6.487147 7.616008 15 H 6.477366 5.111467 4.598548 7.029511 8.400170 16 H 5.854962 4.585792 4.307207 6.495887 7.592640 17 H 6.398374 5.070000 4.930337 7.175808 8.030477 18 H 4.104456 2.764820 2.127674 4.579969 6.145304 19 Br 5.084660 3.844377 3.661390 5.761889 6.782643 20 H 4.563953 3.446399 3.832536 5.536584 5.828202 11 12 13 14 15 11 H 0.000000 12 H 2.478479 0.000000 13 C 5.941123 4.077716 0.000000 14 C 7.028567 4.940472 1.503896 0.000000 15 H 7.988402 5.950509 2.141468 1.093744 0.000000 16 H 7.052184 5.091811 2.125780 1.100249 1.776339 17 H 7.111365 4.812184 2.169228 1.094664 1.787544 18 H 6.200773 4.686471 1.089186 2.195397 2.479221 19 Br 6.273105 4.409217 2.038108 2.960056 3.225956 20 H 4.636489 2.307814 2.153132 2.732065 3.730289 16 17 18 19 20 16 H 0.000000 17 H 1.779758 0.000000 18 H 2.581606 3.101835 0.000000 19 Br 3.929922 3.076936 2.544455 0.000000 20 H 3.103835 2.529120 3.088971 2.760958 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.261918 0.709341 0.508801 2 6 0 -1.068906 0.352183 0.205964 3 6 0 -1.976250 0.205845 1.292037 4 6 0 -3.306463 -0.089165 1.059427 5 6 0 -3.755645 -0.251007 -0.256230 6 6 0 -2.877673 -0.116930 -1.344104 7 6 0 -1.548103 0.177280 -1.122304 8 1 0 -0.873137 0.275025 -1.967396 9 1 0 -3.248093 -0.245467 -2.357446 10 1 0 -4.801749 -0.485439 -0.440660 11 1 0 -3.998389 -0.196268 1.890120 12 1 0 -1.613456 0.331620 2.309989 13 6 0 1.349972 0.975923 -0.415949 14 6 0 2.384568 2.007602 -0.059643 15 1 0 3.236239 1.935865 -0.742127 16 1 0 1.935676 3.005319 -0.176281 17 1 0 2.733255 1.904974 0.972914 18 1 0 1.086191 0.940402 -1.472114 19 35 0 1.950315 -0.918907 0.034707 20 1 0 0.501919 0.869307 1.560264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946998 0.4777846 0.4562788 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 724.8346558910 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= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.991575 0.129130 0.003311 -0.009687 Ang= 14.89 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. 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) = -2920.41267024 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.010519329 0.003444180 0.006639253 2 6 0.000471849 0.001108273 0.000891151 3 6 0.002676100 -0.000393437 -0.001788620 4 6 0.002558775 0.000230596 0.001498539 5 6 0.000316279 0.000122102 0.002867424 6 6 -0.002187605 -0.000247764 0.001636853 7 6 -0.002769220 0.000733113 -0.001549129 8 1 0.000504519 -0.000156126 0.000609221 9 1 0.000818119 -0.000130972 -0.000750301 10 1 -0.000071808 0.000013064 -0.001049976 11 1 -0.000922649 -0.000034300 -0.000527461 12 1 -0.000799379 0.000051583 0.000483989 13 6 -0.007390378 -0.004453554 -0.001041533 14 6 -0.000418816 0.002189401 -0.002585649 15 1 0.001452318 0.000322767 -0.000627796 16 1 -0.000695383 -0.001474403 -0.000247966 17 1 -0.000995102 -0.000099211 0.000363431 18 1 0.000688965 0.001000623 -0.001240440 19 35 -0.003122218 -0.003127890 -0.004089645 20 1 -0.000633696 0.000901954 0.000508657 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519329 RMS 0.002429277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009809457 RMS 0.001510015 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.51D-03 DEPred=-3.19D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 1.4270D+00 1.7606D+00 Trust test= 1.10D+00 RLast= 5.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00757 0.01676 0.01978 0.02528 Eigenvalues --- 0.02816 0.02833 0.02834 0.02849 0.02856 Eigenvalues --- 0.02862 0.02864 0.02868 0.03682 0.05025 Eigenvalues --- 0.05571 0.05978 0.11788 0.13423 0.15294 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16031 0.16682 0.18252 0.21339 Eigenvalues --- 0.21819 0.22000 0.22027 0.23522 0.25135 Eigenvalues --- 0.30532 0.31612 0.32177 0.32221 0.32248 Eigenvalues --- 0.32325 0.32859 0.33240 0.33261 0.33294 Eigenvalues --- 0.33620 0.35385 0.49034 0.50465 0.50645 Eigenvalues --- 0.56183 0.56236 0.56915 0.70538 RFO step: Lambda=-1.15304352D-03 EMin= 4.64197992D-03 Quartic linear search produced a step of 0.27258. Iteration 1 RMS(Cart)= 0.03158239 RMS(Int)= 0.00100181 Iteration 2 RMS(Cart)= 0.00100476 RMS(Int)= 0.00030914 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00030914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66603 0.00233 -0.01115 0.00005 -0.01110 2.65493 R2 2.74504 0.00981 -0.01208 0.02272 0.01094 2.75598 R3 4.52219 0.00677 0.06572 0.07906 0.14409 4.66628 R4 2.06038 -0.00074 0.00068 -0.00011 0.00058 2.06095 R5 2.68862 0.00201 0.00139 0.00326 0.00465 2.69328 R6 2.68881 0.00198 0.00190 0.00305 0.00496 2.69377 R7 2.61207 0.00190 -0.00434 -0.00007 -0.00441 2.60765 R8 2.05595 -0.00093 0.00076 -0.00162 -0.00086 2.05510 R9 2.64488 0.00180 -0.00160 0.00114 -0.00046 2.64442 R10 2.05301 -0.00106 0.00080 -0.00172 -0.00092 2.05209 R11 2.65389 0.00201 -0.00109 0.00175 0.00065 2.65455 R12 2.05564 -0.00105 0.00100 -0.00159 -0.00059 2.05505 R13 2.60721 0.00180 -0.00475 -0.00032 -0.00507 2.60214 R14 2.05328 -0.00110 0.00080 -0.00178 -0.00098 2.05231 R15 2.05217 -0.00070 0.00036 -0.00093 -0.00057 2.05160 R16 2.84195 0.00314 -0.00086 0.01049 0.00964 2.85159 R17 2.05826 -0.00114 0.00072 -0.00067 0.00005 2.05832 R18 3.85147 -0.00204 -0.00384 -0.00872 -0.01193 3.83954 R19 2.06688 -0.00087 0.00103 -0.00171 -0.00068 2.06620 R20 2.07917 -0.00146 0.00072 -0.00232 -0.00160 2.07757 R21 2.06862 -0.00100 0.00096 -0.00129 -0.00033 2.06828 A1 2.23493 0.00126 0.00326 0.00181 0.00393 2.23885 A2 2.03842 0.00319 0.00200 0.02069 0.02291 2.06133 A3 2.03957 -0.00083 0.00578 0.00641 0.01096 2.05053 A4 2.00659 -0.00044 -0.00317 -0.00876 -0.01329 1.99330 A5 1.70679 -0.00010 -0.02139 0.00672 -0.01448 1.69231 A6 2.05303 -0.00054 0.00157 -0.00064 0.00092 2.05395 A7 2.15220 0.00026 0.00107 0.00002 0.00108 2.15328 A8 2.07737 0.00028 -0.00270 0.00063 -0.00207 2.07530 A9 2.10275 -0.00008 0.00128 -0.00021 0.00106 2.10382 A10 2.08252 -0.00001 -0.00202 -0.00087 -0.00289 2.07963 A11 2.09791 0.00010 0.00074 0.00107 0.00182 2.09972 A12 2.08486 -0.00008 -0.00057 -0.00063 -0.00120 2.08366 A13 2.10051 -0.00003 0.00133 0.00035 0.00168 2.10219 A14 2.09781 0.00011 -0.00076 0.00028 -0.00048 2.09733 A15 2.11354 0.00003 0.00132 0.00100 0.00231 2.11585 A16 2.08625 -0.00002 -0.00064 -0.00053 -0.00117 2.08507 A17 2.08340 -0.00001 -0.00067 -0.00047 -0.00114 2.08226 A18 2.09242 0.00022 -0.00081 0.00058 -0.00023 2.09220 A19 2.09211 0.00005 -0.00102 -0.00001 -0.00104 2.09107 A20 2.09866 -0.00027 0.00183 -0.00057 0.00126 2.09992 A21 2.09537 -0.00037 0.00148 -0.00136 0.00011 2.09548 A22 2.10142 0.00053 -0.00302 0.00056 -0.00248 2.09894 A23 2.08639 -0.00016 0.00155 0.00080 0.00233 2.08872 A24 2.08330 -0.00049 -0.00518 -0.00643 -0.01259 2.07071 A25 2.01520 0.00105 -0.00368 -0.00059 -0.00494 2.01026 A26 2.00283 -0.00072 -0.00227 -0.00927 -0.01211 1.99072 A27 1.96357 -0.00181 -0.00400 -0.00748 -0.01231 1.95126 A28 1.82909 0.00107 -0.00674 0.00468 -0.00222 1.82686 A29 1.92075 0.00157 -0.00226 0.00283 0.00056 1.92131 A30 1.89261 -0.00019 0.00222 0.00420 0.00641 1.89902 A31 1.95875 -0.00035 -0.00097 -0.00180 -0.00278 1.95597 A32 1.88706 -0.00053 0.00001 -0.00166 -0.00165 1.88541 A33 1.91177 -0.00091 0.00141 -0.00628 -0.00489 1.90688 A34 1.89122 0.00038 -0.00033 0.00282 0.00249 1.89371 D1 -3.08854 -0.00059 -0.00214 -0.02067 -0.02326 -3.11179 D2 0.01615 -0.00057 -0.00461 -0.02067 -0.02575 -0.00960 D3 1.99035 0.00099 0.02099 0.00043 0.02161 2.01196 D4 -1.18815 0.00101 0.01851 0.00043 0.01912 -1.16903 D5 -0.02050 -0.00077 0.04425 -0.03043 0.01410 -0.00640 D6 3.08418 -0.00075 0.04177 -0.03043 0.01161 3.09579 D7 2.55412 -0.00029 -0.00069 -0.01761 -0.01864 2.53549 D8 0.05594 0.00019 0.01889 0.01107 0.02977 0.08571 D9 -0.51508 -0.00010 -0.04739 -0.00854 -0.05581 -0.57089 D10 -3.01326 0.00038 -0.02781 0.02014 -0.00741 -3.02067 D11 3.09552 0.00000 -0.00383 -0.00139 -0.00523 3.09029 D12 -0.04275 0.00007 -0.00345 0.00118 -0.00227 -0.04502 D13 -0.01080 -0.00002 -0.00153 -0.00138 -0.00292 -0.01371 D14 3.13412 0.00005 -0.00114 0.00120 0.00004 3.13416 D15 -3.09334 -0.00013 0.00284 -0.00388 -0.00105 -3.09439 D16 0.04698 0.00011 0.00503 0.00514 0.01014 0.05712 D17 0.01085 -0.00013 0.00039 -0.00391 -0.00351 0.00734 D18 -3.13201 0.00012 0.00259 0.00512 0.00768 -3.12433 D19 0.00615 0.00010 0.00141 0.00398 0.00539 0.01154 D20 -3.13703 0.00005 0.00044 0.00201 0.00245 -3.13457 D21 -3.13879 0.00003 0.00101 0.00138 0.00239 -3.13640 D22 0.00122 -0.00002 0.00005 -0.00059 -0.00055 0.00067 D23 -0.00146 -0.00004 -0.00015 -0.00144 -0.00158 -0.00305 D24 3.13916 -0.00005 -0.00103 -0.00232 -0.00335 3.13581 D25 -3.14148 0.00000 0.00082 0.00053 0.00135 -3.14013 D26 -0.00085 -0.00001 -0.00006 -0.00036 -0.00042 -0.00128 D27 0.00158 -0.00010 -0.00099 -0.00384 -0.00483 -0.00326 D28 -3.14018 -0.00008 -0.00142 -0.00353 -0.00497 3.13803 D29 -3.13905 -0.00009 -0.00011 -0.00295 -0.00306 3.14107 D30 0.00237 -0.00007 -0.00054 -0.00265 -0.00320 -0.00083 D31 -0.00633 0.00018 0.00083 0.00645 0.00728 0.00094 D32 3.13652 -0.00006 -0.00132 -0.00249 -0.00385 3.13267 D33 3.13543 0.00016 0.00127 0.00615 0.00741 -3.14034 D34 -0.00490 -0.00008 -0.00088 -0.00280 -0.00371 -0.00861 D35 2.92939 -0.00033 -0.01646 -0.02673 -0.04304 2.88635 D36 -1.29293 -0.00018 -0.01642 -0.02462 -0.04090 -1.33383 D37 0.79561 -0.00004 -0.01597 -0.01946 -0.03528 0.76033 D38 -0.85129 -0.00019 -0.03633 -0.05218 -0.08841 -0.93969 D39 1.20958 -0.00003 -0.03630 -0.05007 -0.08627 1.12331 D40 -2.98507 0.00010 -0.03584 -0.04491 -0.08065 -3.06572 D41 1.23790 -0.00069 -0.05039 -0.05857 -0.10921 1.12869 D42 -2.98442 -0.00054 -0.05035 -0.05647 -0.10707 -3.09149 D43 -0.89588 -0.00040 -0.04989 -0.05130 -0.10145 -0.99733 Item Value Threshold Converged? Maximum Force 0.009809 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.137644 0.001800 NO RMS Displacement 0.031762 0.001200 NO Predicted change in Energy=-8.091997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116065 -0.020034 0.022926 2 6 0 -0.079328 -0.020496 1.427375 3 6 0 1.198172 0.040082 2.056326 4 6 0 1.300645 0.103848 3.430948 5 6 0 0.136510 0.094591 4.207433 6 6 0 -1.134574 0.025252 3.613472 7 6 0 -1.248788 -0.031217 2.242384 8 1 0 -2.232409 -0.093134 1.787068 9 1 0 -2.022748 0.016163 4.238399 10 1 0 0.215927 0.139322 5.291093 11 1 0 2.274605 0.156516 3.908287 12 1 0 2.093254 0.041419 1.438664 13 6 0 -1.283987 -0.040791 -0.850265 14 6 0 -1.225552 0.715900 -2.154516 15 1 0 -2.046376 0.404584 -2.806300 16 1 0 -1.343986 1.789072 -1.947239 17 1 0 -0.274500 0.565563 -2.674903 18 1 0 -2.244550 0.025539 -0.341046 19 35 0 -0.980295 -2.031734 -1.118807 20 1 0 0.836501 0.032924 -0.505510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404929 0.000000 3 C 2.421889 1.425221 0.000000 4 C 3.692835 2.436000 1.379911 0.000000 5 C 4.193689 2.790798 2.399450 1.399366 0.000000 6 C 3.732483 2.427892 2.804751 2.443315 1.404725 7 C 2.491823 1.425479 2.455058 2.816121 2.407549 8 H 2.756167 2.184128 3.443709 3.901745 3.391929 9 H 4.626766 3.417613 3.890545 3.421200 2.160903 10 H 5.281022 3.878277 3.382067 2.153604 1.087487 11 H 4.565359 3.424508 2.145233 1.085920 2.159809 12 H 2.624725 2.173493 1.087511 2.145070 3.390834 13 C 1.458402 2.576676 3.823078 5.003003 5.255135 14 C 2.552217 3.832238 4.905339 6.160657 6.535719 15 H 3.451220 4.687640 5.857054 7.084932 7.352110 16 H 2.943163 4.032607 5.054707 6.225669 6.553100 17 H 2.765195 4.148523 4.982912 6.322633 6.910664 18 H 2.159862 2.796001 4.195228 5.177112 5.134479 19 Br 2.469288 3.367471 4.372597 5.519390 5.842717 20 H 1.090610 2.139542 2.587249 3.964361 4.765041 6 7 8 9 10 6 C 0.000000 7 C 1.376995 0.000000 8 H 2.134246 1.085660 0.000000 9 H 1.086033 2.141339 2.462707 0.000000 10 H 2.156683 3.386606 4.280955 2.476892 0.000000 11 H 3.424420 3.901893 4.987491 4.312298 2.480041 12 H 3.892162 3.438093 4.341757 4.978014 4.286625 13 C 4.466725 3.092865 2.803172 5.142326 6.324434 14 C 5.809901 4.459983 4.147816 6.480317 7.605747 15 H 6.495286 5.129842 4.623998 7.055438 8.411668 16 H 5.837501 4.568967 4.275167 6.470398 7.586070 17 H 6.369876 5.048276 4.916958 7.152059 7.992452 18 H 4.107342 2.769274 2.131455 4.584823 6.147185 19 Br 5.162311 3.920684 3.710804 5.829258 6.872500 20 H 4.566312 3.450140 3.832755 5.538976 5.830698 11 12 13 14 15 11 H 0.000000 12 H 2.478946 0.000000 13 C 5.945278 4.080651 0.000000 14 C 7.022933 4.937645 1.508995 0.000000 15 H 7.988622 5.940382 2.146082 1.093386 0.000000 16 H 7.074364 5.131593 2.134327 1.099404 1.774301 17 H 7.071325 4.775187 2.171643 1.094488 1.784019 18 H 6.204575 4.688728 1.089213 2.191718 2.502084 19 Br 6.376087 4.503923 2.031796 2.946580 3.149572 20 H 4.643815 2.315018 2.149596 2.727222 3.707121 16 17 18 19 20 16 H 0.000000 17 H 1.780525 0.000000 18 H 2.549691 3.101550 0.000000 19 Br 3.926465 3.108944 2.536854 0.000000 20 H 3.149153 2.494854 3.085447 2.817747 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.215397 0.741775 0.477760 2 6 0 -1.104887 0.356263 0.191303 3 6 0 -2.020611 0.270424 1.280034 4 6 0 -3.345906 -0.043675 1.058470 5 6 0 -3.783663 -0.292117 -0.247237 6 6 0 -2.899892 -0.224168 -1.337001 7 6 0 -1.576932 0.095709 -1.128271 8 1 0 -0.894905 0.139165 -1.971840 9 1 0 -3.263706 -0.424597 -2.340463 10 1 0 -4.826656 -0.545084 -0.422739 11 1 0 -4.043716 -0.102290 1.888439 12 1 0 -1.663248 0.461561 2.289211 13 6 0 1.321967 0.935466 -0.452251 14 6 0 2.327889 2.022512 -0.163255 15 1 0 3.218669 1.883879 -0.781951 16 1 0 1.883034 2.994480 -0.420300 17 1 0 2.620339 2.042384 0.891250 18 1 0 1.064213 0.837698 -1.506002 19 35 0 2.018397 -0.897704 0.079413 20 1 0 0.461895 0.959310 1.517639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060268 0.4655259 0.4455632 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 720.4260702919 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= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 0.028543 0.000572 -0.006399 Ang= 3.35 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. 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) = -2920.41373607 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.007107267 0.001103401 0.002496315 2 6 0.000587959 0.001098320 0.000458270 3 6 0.002838195 -0.000047663 -0.003064807 4 6 0.003069070 0.000025421 0.002011776 5 6 0.000009941 0.000095323 0.003438495 6 6 -0.002320294 -0.000031639 0.002795207 7 6 -0.003001750 -0.000298502 -0.003275897 8 1 0.000380452 0.000158902 0.000547871 9 1 0.000505511 -0.000001476 -0.000578615 10 1 -0.000074841 0.000032385 -0.000756698 11 1 -0.000607589 -0.000040916 -0.000424138 12 1 -0.000524742 0.000060061 0.000401153 13 6 -0.007267927 -0.003498371 -0.000980169 14 6 0.000087105 0.001936339 -0.001492477 15 1 0.000861181 0.000208833 -0.000233374 16 1 -0.000120891 -0.001263723 0.000000546 17 1 -0.000838208 -0.000341628 0.000125246 18 1 0.000624164 0.000778623 -0.001073619 19 35 -0.001285500 -0.000651174 -0.001984550 20 1 -0.000029102 0.000677485 0.001589467 ------------------------------------------------------------------- Cartesian Forces: Max 0.007267927 RMS 0.001934668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007428706 RMS 0.001212157 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.07D-03 DEPred=-8.09D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 2.4000D+00 9.0231D-01 Trust test= 1.32D+00 RLast= 3.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00757 0.01508 0.01977 0.02482 Eigenvalues --- 0.02819 0.02834 0.02837 0.02855 0.02862 Eigenvalues --- 0.02864 0.02866 0.02869 0.03321 0.04703 Eigenvalues --- 0.05603 0.05934 0.11438 0.13215 0.15436 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16025 0.16650 0.17785 0.21139 Eigenvalues --- 0.21852 0.21995 0.22008 0.23481 0.25147 Eigenvalues --- 0.30438 0.31611 0.32178 0.32224 0.32244 Eigenvalues --- 0.32320 0.32851 0.33240 0.33262 0.33294 Eigenvalues --- 0.33616 0.35121 0.42067 0.50412 0.50630 Eigenvalues --- 0.56208 0.56316 0.56922 0.67714 RFO step: Lambda=-3.36286445D-04 EMin= 4.84459789D-03 Quartic linear search produced a step of 0.73226. Iteration 1 RMS(Cart)= 0.02365546 RMS(Int)= 0.00051566 Iteration 2 RMS(Cart)= 0.00054690 RMS(Int)= 0.00015044 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65493 0.00157 -0.00813 0.00125 -0.00688 2.64805 R2 2.75598 0.00743 0.00801 0.01330 0.02144 2.77742 R3 4.66628 0.00344 0.10551 0.01192 0.11721 4.78348 R4 2.06095 -0.00076 0.00042 -0.00185 -0.00143 2.05953 R5 2.69328 0.00235 0.00341 0.00373 0.00714 2.70042 R6 2.69377 0.00207 0.00363 0.00280 0.00643 2.70020 R7 2.60765 0.00315 -0.00323 0.00592 0.00269 2.61034 R8 2.05510 -0.00066 -0.00063 -0.00129 -0.00192 2.05318 R9 2.64442 0.00287 -0.00034 0.00535 0.00501 2.64943 R10 2.05209 -0.00073 -0.00068 -0.00124 -0.00191 2.05018 R11 2.65455 0.00259 0.00048 0.00429 0.00477 2.65932 R12 2.05505 -0.00076 -0.00043 -0.00136 -0.00180 2.05326 R13 2.60214 0.00336 -0.00371 0.00672 0.00300 2.60515 R14 2.05231 -0.00075 -0.00072 -0.00121 -0.00192 2.05038 R15 2.05160 -0.00058 -0.00042 -0.00133 -0.00174 2.04986 R16 2.85159 0.00165 0.00706 0.00243 0.00948 2.86107 R17 2.05832 -0.00100 0.00004 -0.00204 -0.00200 2.05631 R18 3.83954 -0.00179 -0.00873 -0.00526 -0.01380 3.82574 R19 2.06620 -0.00057 -0.00050 -0.00092 -0.00142 2.06478 R20 2.07757 -0.00122 -0.00117 -0.00265 -0.00382 2.07375 R21 2.06828 -0.00074 -0.00024 -0.00126 -0.00150 2.06678 A1 2.23885 0.00060 0.00288 -0.00097 0.00175 2.24060 A2 2.06133 0.00196 0.01678 0.00653 0.02316 2.08449 A3 2.05053 -0.00160 0.00802 -0.01158 -0.00384 2.04669 A4 1.99330 0.00099 -0.00973 0.01261 0.00258 1.99588 A5 1.69231 0.00046 -0.01060 0.00381 -0.00676 1.68555 A6 2.05395 -0.00045 0.00067 -0.00103 -0.00036 2.05359 A7 2.15328 -0.00024 0.00079 -0.00247 -0.00168 2.15159 A8 2.07530 0.00069 -0.00152 0.00369 0.00217 2.07747 A9 2.10382 -0.00029 0.00078 -0.00217 -0.00139 2.10242 A10 2.07963 0.00018 -0.00212 0.00154 -0.00058 2.07905 A11 2.09972 0.00011 0.00133 0.00065 0.00198 2.10170 A12 2.08366 -0.00004 -0.00088 0.00026 -0.00063 2.08303 A13 2.10219 -0.00010 0.00123 -0.00094 0.00029 2.10248 A14 2.09733 0.00014 -0.00035 0.00069 0.00034 2.09767 A15 2.11585 -0.00006 0.00169 0.00012 0.00180 2.11765 A16 2.08507 0.00005 -0.00086 0.00018 -0.00068 2.08439 A17 2.08226 0.00001 -0.00083 -0.00029 -0.00112 2.08114 A18 2.09220 0.00011 -0.00017 0.00044 0.00027 2.09247 A19 2.09107 0.00013 -0.00076 0.00096 0.00020 2.09127 A20 2.09992 -0.00024 0.00092 -0.00140 -0.00048 2.09944 A21 2.09548 -0.00041 0.00008 -0.00229 -0.00222 2.09326 A22 2.09894 0.00056 -0.00182 0.00289 0.00106 2.10000 A23 2.08872 -0.00014 0.00171 -0.00053 0.00116 2.08988 A24 2.07071 -0.00066 -0.00922 -0.00688 -0.01684 2.05386 A25 2.01026 0.00105 -0.00362 0.00402 -0.00037 2.00989 A26 1.99072 -0.00051 -0.00887 -0.00237 -0.01184 1.97888 A27 1.95126 -0.00088 -0.00902 -0.00279 -0.01226 1.93900 A28 1.82686 0.00098 -0.00163 0.00757 0.00582 1.83269 A29 1.92131 0.00082 0.00041 -0.00014 0.00026 1.92158 A30 1.89902 -0.00038 0.00470 -0.00126 0.00343 1.90245 A31 1.95597 -0.00018 -0.00204 -0.00049 -0.00254 1.95343 A32 1.88541 -0.00009 -0.00121 0.00238 0.00116 1.88657 A33 1.90688 -0.00056 -0.00358 -0.00346 -0.00706 1.89982 A34 1.89371 0.00039 0.00182 0.00316 0.00498 1.89869 D1 -3.11179 -0.00039 -0.01703 -0.00699 -0.02411 -3.13590 D2 -0.00960 -0.00029 -0.01886 -0.00108 -0.02003 -0.02963 D3 2.01196 0.00048 0.01583 -0.00369 0.01220 2.02416 D4 -1.16903 0.00058 0.01400 0.00222 0.01628 -1.15275 D5 -0.00640 -0.00046 0.01033 -0.00474 0.00561 -0.00079 D6 3.09579 -0.00037 0.00850 0.00117 0.00969 3.10548 D7 2.53549 -0.00023 -0.01365 -0.00339 -0.01722 2.51826 D8 0.08571 0.00012 0.02180 0.00476 0.02654 0.11225 D9 -0.57089 -0.00012 -0.04087 -0.00517 -0.04611 -0.61701 D10 -3.02067 0.00023 -0.00542 0.00298 -0.00235 -3.02302 D11 3.09029 0.00013 -0.00383 0.00804 0.00421 3.09451 D12 -0.04502 0.00009 -0.00166 0.00425 0.00258 -0.04243 D13 -0.01371 0.00006 -0.00214 0.00254 0.00040 -0.01331 D14 3.13416 0.00002 0.00003 -0.00125 -0.00123 3.13293 D15 -3.09439 -0.00010 -0.00077 -0.00300 -0.00377 -3.09816 D16 0.05712 -0.00012 0.00743 -0.01054 -0.00312 0.05400 D17 0.00734 -0.00002 -0.00257 0.00288 0.00031 0.00765 D18 -3.12433 -0.00005 0.00563 -0.00466 0.00096 -3.12337 D19 0.01154 -0.00006 0.00395 -0.00526 -0.00131 0.01023 D20 -3.13457 -0.00002 0.00180 -0.00204 -0.00024 -3.13481 D21 -3.13640 -0.00002 0.00175 -0.00141 0.00033 -3.13607 D22 0.00067 0.00002 -0.00040 0.00181 0.00140 0.00207 D23 -0.00305 0.00002 -0.00116 0.00267 0.00151 -0.00154 D24 3.13581 0.00006 -0.00246 0.00451 0.00205 3.13786 D25 -3.14013 -0.00002 0.00099 -0.00054 0.00044 -3.13969 D26 -0.00128 0.00002 -0.00031 0.00130 0.00099 -0.00029 D27 -0.00326 0.00001 -0.00354 0.00273 -0.00081 -0.00407 D28 3.13803 0.00002 -0.00364 0.00244 -0.00120 3.13683 D29 3.14107 -0.00002 -0.00224 0.00089 -0.00135 3.13971 D30 -0.00083 -0.00002 -0.00234 0.00060 -0.00175 -0.00258 D31 0.00094 -0.00001 0.00533 -0.00543 -0.00010 0.00084 D32 3.13267 0.00002 -0.00282 0.00208 -0.00075 3.13193 D33 -3.14034 -0.00002 0.00543 -0.00514 0.00029 -3.14005 D34 -0.00861 0.00001 -0.00272 0.00237 -0.00036 -0.00897 D35 2.88635 -0.00042 -0.03151 0.00850 -0.02309 2.86326 D36 -1.33383 -0.00028 -0.02995 0.01055 -0.01947 -1.35330 D37 0.76033 -0.00017 -0.02583 0.01335 -0.01257 0.74776 D38 -0.93969 -0.00018 -0.06474 0.00288 -0.06172 -1.00141 D39 1.12331 -0.00004 -0.06317 0.00493 -0.05810 1.06521 D40 -3.06572 0.00008 -0.05906 0.00773 -0.05119 -3.11691 D41 1.12869 0.00010 -0.07997 0.00903 -0.07100 1.05769 D42 -3.09149 0.00024 -0.07840 0.01108 -0.06738 3.12432 D43 -0.99733 0.00036 -0.07429 0.01388 -0.06047 -1.05781 Item Value Threshold Converged? Maximum Force 0.007429 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.127284 0.001800 NO RMS Displacement 0.023780 0.001200 NO Predicted change in Energy=-3.913890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112049 -0.019583 0.028376 2 6 0 -0.075523 -0.015422 1.429182 3 6 0 1.205825 0.041106 2.059254 4 6 0 1.307291 0.104122 3.435413 5 6 0 0.139648 0.099685 4.211454 6 6 0 -1.134054 0.034167 3.616694 7 6 0 -1.249227 -0.022407 2.244094 8 1 0 -2.231862 -0.081943 1.788532 9 1 0 -2.021411 0.027758 4.241045 10 1 0 0.218095 0.145679 5.294178 11 1 0 2.279914 0.153370 3.913543 12 1 0 2.099479 0.038279 1.441317 13 6 0 -1.286828 -0.065406 -0.853637 14 6 0 -1.225376 0.717535 -2.148033 15 1 0 -2.014359 0.384051 -2.826373 16 1 0 -1.389555 1.780590 -1.930755 17 1 0 -0.258970 0.605312 -2.647664 18 1 0 -2.247713 0.009957 -0.348566 19 35 0 -1.023295 -2.044937 -1.186163 20 1 0 0.842425 0.021457 -0.496104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401289 0.000000 3 C 2.421764 1.429000 0.000000 4 C 3.692930 2.439555 1.381333 0.000000 5 C 4.192341 2.792953 2.402526 1.402016 0.000000 6 C 3.731408 2.430669 2.810819 2.449066 1.407249 7 C 2.490500 1.428884 2.462820 2.823303 2.411304 8 H 2.756020 2.187088 3.450525 3.907998 3.395232 9 H 4.625418 3.419783 3.895567 3.425658 2.162458 10 H 5.278729 3.879479 3.383974 2.154782 1.086536 11 H 4.565734 3.427627 2.145847 1.084909 2.161567 12 H 2.624997 2.175699 1.086495 2.146699 3.393872 13 C 1.469745 2.584767 3.835309 5.015391 5.264716 14 C 2.553349 3.828296 4.906073 6.161619 6.533613 15 H 3.454170 4.693443 5.861446 7.093778 7.365570 16 H 2.951413 4.030077 5.067739 6.235326 6.549095 17 H 2.751957 4.127910 4.961757 6.301444 6.889271 18 H 2.168875 2.807034 4.210166 5.192824 5.147944 19 Br 2.531311 3.443433 4.455702 5.604378 5.923353 20 H 1.089855 2.133240 2.581143 3.959768 4.760369 6 7 8 9 10 6 C 0.000000 7 C 1.378585 0.000000 8 H 2.135612 1.084737 0.000000 9 H 1.085015 2.141635 2.463970 0.000000 10 H 2.157474 3.388849 4.282950 2.477575 0.000000 11 H 3.428922 3.908042 4.992712 4.315603 2.481393 12 H 3.897181 3.444121 4.346899 4.982000 4.289019 13 C 4.474049 3.098258 2.806139 5.148211 6.332849 14 C 5.805808 4.454083 4.141101 6.475321 7.602442 15 H 6.512332 5.143955 4.643469 7.076397 8.425202 16 H 5.821466 4.549709 4.244008 6.446920 7.580048 17 H 6.350918 5.030302 4.903515 7.134009 7.969424 18 H 4.118751 2.778472 2.139131 4.595222 6.159480 19 Br 5.234727 3.988525 3.763348 5.894649 6.952314 20 H 4.563084 3.447552 3.831644 5.535538 5.825168 11 12 13 14 15 11 H 0.000000 12 H 2.481472 0.000000 13 C 5.957811 4.092022 0.000000 14 C 7.024816 4.939583 1.514012 0.000000 15 H 7.995027 5.937710 2.150116 1.092636 0.000000 16 H 7.090040 5.155568 2.139729 1.097383 1.772804 17 H 7.049796 4.754322 2.173681 1.093693 1.778281 18 H 6.219771 4.701336 1.088153 2.187217 2.516729 19 Br 6.461481 4.582047 2.024492 2.932113 3.093943 20 H 4.639910 2.309560 2.160808 2.736639 3.704436 16 17 18 19 20 16 H 0.000000 17 H 1.781421 0.000000 18 H 2.524856 3.097644 0.000000 19 Br 3.914489 3.121538 2.534435 0.000000 20 H 3.183474 2.486598 3.093679 2.868288 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.177843 0.757126 0.462433 2 6 0 -1.136623 0.358868 0.184624 3 6 0 -2.057270 0.301883 1.276047 4 6 0 -3.380649 -0.029416 1.059276 5 6 0 -3.811403 -0.322141 -0.242420 6 6 0 -2.923140 -0.283517 -1.333221 7 6 0 -1.601382 0.052155 -1.131293 8 1 0 -0.916764 0.072411 -1.972448 9 1 0 -3.281895 -0.518861 -2.329798 10 1 0 -4.851301 -0.586300 -0.413866 11 1 0 -4.081043 -0.066571 1.886981 12 1 0 -1.703591 0.526896 2.278420 13 6 0 1.303688 0.902939 -0.471036 14 6 0 2.284758 2.028260 -0.219270 15 1 0 3.201668 1.861654 -0.789683 16 1 0 1.839784 2.972613 -0.557570 17 1 0 2.539355 2.118585 0.840535 18 1 0 1.052484 0.776116 -1.522173 19 35 0 2.075677 -0.878685 0.102040 20 1 0 0.417668 1.000460 1.497352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0172722 0.4546144 0.4363194 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 716.4515940088 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= 185 RedAO= T EigKep= 4.85D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999875 0.014966 0.000206 -0.005001 Ang= 1.81 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. 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) = -2920.41418604 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.001476214 -0.001069278 -0.000240303 2 6 0.000075059 0.000845474 0.000446468 3 6 0.000739866 0.000027761 -0.000788594 4 6 0.000975995 -0.000049674 0.000431907 5 6 -0.000232363 0.000043688 0.000925070 6 6 -0.000611753 -0.000042430 0.001016955 7 6 -0.000681404 -0.000276772 -0.001064158 8 1 0.000031138 0.000209314 0.000166299 9 1 0.000028178 0.000019556 -0.000081823 10 1 0.000002790 0.000004124 -0.000088288 11 1 -0.000050561 -0.000038537 -0.000051594 12 1 -0.000008709 0.000114631 0.000090773 13 6 -0.002230269 -0.001609055 -0.000611615 14 6 0.000330438 0.000808496 -0.000337383 15 1 0.000001229 0.000100822 -0.000047214 16 1 0.000216763 -0.000195696 0.000064929 17 1 -0.000216086 -0.000216453 -0.000065490 18 1 0.000302099 0.000191362 -0.000057993 19 35 -0.000110123 0.000460287 -0.000169536 20 1 -0.000038504 0.000672382 0.000461590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230269 RMS 0.000588608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659049 RMS 0.000359670 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.50D-04 DEPred=-3.91D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 2.4000D+00 6.3567D-01 Trust test= 1.15D+00 RLast= 2.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00549 0.00758 0.01528 0.01977 0.02349 Eigenvalues --- 0.02816 0.02833 0.02839 0.02854 0.02862 Eigenvalues --- 0.02863 0.02866 0.02868 0.02956 0.04922 Eigenvalues --- 0.05633 0.05905 0.11313 0.12988 0.15407 Eigenvalues --- 0.15977 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16022 0.16622 0.17267 0.20943 Eigenvalues --- 0.21991 0.22006 0.22028 0.23462 0.25150 Eigenvalues --- 0.30291 0.31562 0.32178 0.32223 0.32246 Eigenvalues --- 0.32321 0.32837 0.33240 0.33262 0.33294 Eigenvalues --- 0.33617 0.35004 0.39965 0.50413 0.50660 Eigenvalues --- 0.56209 0.56295 0.56937 0.65900 RFO step: Lambda=-7.12798559D-05 EMin= 5.49178119D-03 Quartic linear search produced a step of 0.14695. Iteration 1 RMS(Cart)= 0.00705873 RMS(Int)= 0.00004976 Iteration 2 RMS(Cart)= 0.00006030 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64805 0.00101 -0.00101 0.00330 0.00229 2.65034 R2 2.77742 0.00166 0.00315 0.00365 0.00680 2.78421 R3 4.78348 0.00054 0.01722 -0.00175 0.01547 4.79895 R4 2.05953 -0.00023 -0.00021 -0.00026 -0.00047 2.05905 R5 2.70042 0.00082 0.00105 0.00019 0.00124 2.70166 R6 2.70020 0.00067 0.00095 -0.00007 0.00088 2.70108 R7 2.61034 0.00095 0.00039 0.00048 0.00088 2.61122 R8 2.05318 -0.00006 -0.00028 0.00010 -0.00018 2.05299 R9 2.64943 0.00103 0.00074 0.00055 0.00129 2.65072 R10 2.05018 -0.00007 -0.00028 0.00014 -0.00014 2.05004 R11 2.65932 0.00069 0.00070 -0.00008 0.00063 2.65994 R12 2.05326 -0.00009 -0.00026 0.00009 -0.00018 2.05308 R13 2.60515 0.00120 0.00044 0.00096 0.00140 2.60655 R14 2.05038 -0.00007 -0.00028 0.00014 -0.00014 2.05024 R15 2.04986 -0.00011 -0.00026 -0.00009 -0.00035 2.04950 R16 2.86107 0.00060 0.00139 0.00188 0.00327 2.86434 R17 2.05631 -0.00028 -0.00029 -0.00036 -0.00066 2.05566 R18 3.82574 -0.00078 -0.00203 -0.00374 -0.00576 3.81998 R19 2.06478 -0.00000 -0.00021 0.00036 0.00015 2.06493 R20 2.07375 -0.00021 -0.00056 -0.00013 -0.00069 2.07306 R21 2.06678 -0.00014 -0.00022 -0.00004 -0.00026 2.06652 A1 2.24060 0.00029 0.00026 0.00009 0.00033 2.24093 A2 2.08449 0.00057 0.00340 0.00528 0.00865 2.09315 A3 2.04669 -0.00046 -0.00056 0.00061 -0.00002 2.04667 A4 1.99588 0.00017 0.00038 -0.00079 -0.00046 1.99542 A5 1.68555 0.00031 -0.00099 0.00788 0.00686 1.69241 A6 2.05359 -0.00008 -0.00005 -0.00006 -0.00011 2.05348 A7 2.15159 -0.00000 -0.00025 0.00025 0.00000 2.15160 A8 2.07747 0.00009 0.00032 -0.00011 0.00021 2.07768 A9 2.10242 -0.00005 -0.00020 0.00002 -0.00018 2.10224 A10 2.07905 0.00010 -0.00009 0.00049 0.00041 2.07946 A11 2.10170 -0.00005 0.00029 -0.00051 -0.00022 2.10148 A12 2.08303 0.00001 -0.00009 0.00010 0.00001 2.08303 A13 2.10248 -0.00003 0.00004 -0.00010 -0.00006 2.10242 A14 2.09767 0.00002 0.00005 0.00000 0.00005 2.09773 A15 2.11765 -0.00001 0.00027 -0.00009 0.00018 2.11783 A16 2.08439 -0.00000 -0.00010 -0.00004 -0.00014 2.08425 A17 2.08114 0.00002 -0.00016 0.00013 -0.00003 2.08110 A18 2.09247 -0.00003 0.00004 -0.00015 -0.00011 2.09236 A19 2.09127 0.00007 0.00003 0.00026 0.00029 2.09156 A20 2.09944 -0.00003 -0.00007 -0.00011 -0.00018 2.09926 A21 2.09326 -0.00001 -0.00033 0.00025 -0.00008 2.09317 A22 2.10000 0.00015 0.00016 0.00072 0.00088 2.10088 A23 2.08988 -0.00014 0.00017 -0.00095 -0.00078 2.08910 A24 2.05386 -0.00066 -0.00248 -0.00418 -0.00673 2.04713 A25 2.00989 0.00019 -0.00005 -0.00179 -0.00194 2.00795 A26 1.97888 0.00024 -0.00174 0.00167 -0.00015 1.97873 A27 1.93900 0.00006 -0.00180 0.00217 0.00036 1.93935 A28 1.83269 0.00016 0.00086 0.00374 0.00460 1.83728 A29 1.92158 0.00016 0.00004 0.00081 0.00085 1.92242 A30 1.90245 -0.00012 0.00050 -0.00027 0.00023 1.90268 A31 1.95343 -0.00005 -0.00037 -0.00057 -0.00095 1.95248 A32 1.88657 0.00004 0.00017 0.00067 0.00084 1.88742 A33 1.89982 -0.00011 -0.00104 -0.00074 -0.00178 1.89804 A34 1.89869 0.00008 0.00073 0.00014 0.00088 1.89956 D1 -3.13590 0.00003 -0.00354 0.00427 0.00072 -3.13518 D2 -0.02963 0.00009 -0.00294 0.00711 0.00415 -0.02548 D3 2.02416 0.00016 0.00179 0.00208 0.00390 2.02807 D4 -1.15275 0.00022 0.00239 0.00491 0.00733 -1.14542 D5 -0.00079 -0.00036 0.00083 -0.01419 -0.01339 -0.01418 D6 3.10548 -0.00030 0.00142 -0.01136 -0.00996 3.09552 D7 2.51826 -0.00029 -0.00253 -0.00804 -0.01057 2.50769 D8 0.11225 -0.00010 0.00390 -0.00322 0.00067 0.11292 D9 -0.61701 0.00009 -0.00678 0.00998 0.00319 -0.61381 D10 -3.02302 0.00028 -0.00035 0.01480 0.01444 -3.00859 D11 3.09451 0.00013 0.00062 0.00490 0.00552 3.10003 D12 -0.04243 0.00011 0.00038 0.00416 0.00454 -0.03789 D13 -0.01331 0.00007 0.00006 0.00218 0.00224 -0.01107 D14 3.13293 0.00005 -0.00018 0.00144 0.00126 3.13419 D15 -3.09816 -0.00010 -0.00055 -0.00397 -0.00452 -3.10268 D16 0.05400 -0.00016 -0.00046 -0.00607 -0.00653 0.04747 D17 0.00765 -0.00004 0.00005 -0.00110 -0.00105 0.00660 D18 -3.12337 -0.00010 0.00014 -0.00320 -0.00306 -3.12643 D19 0.01023 -0.00006 -0.00019 -0.00174 -0.00193 0.00831 D20 -3.13481 -0.00004 -0.00004 -0.00140 -0.00144 -3.13625 D21 -3.13607 -0.00003 0.00005 -0.00098 -0.00093 -3.13700 D22 0.00207 -0.00001 0.00021 -0.00065 -0.00044 0.00163 D23 -0.00154 0.00001 0.00022 0.00021 0.00044 -0.00110 D24 3.13786 0.00003 0.00030 0.00072 0.00102 3.13888 D25 -3.13969 -0.00001 0.00007 -0.00012 -0.00005 -3.13974 D26 -0.00029 0.00001 0.00014 0.00038 0.00053 0.00024 D27 -0.00407 0.00003 -0.00012 0.00087 0.00075 -0.00332 D28 3.13683 0.00004 -0.00018 0.00122 0.00104 3.13787 D29 3.13971 0.00001 -0.00020 0.00036 0.00016 3.13988 D30 -0.00258 0.00002 -0.00026 0.00071 0.00046 -0.00212 D31 0.00084 -0.00001 -0.00002 -0.00039 -0.00041 0.00044 D32 3.13193 0.00005 -0.00011 0.00171 0.00160 3.13353 D33 -3.14005 -0.00002 0.00004 -0.00075 -0.00070 -3.14075 D34 -0.00897 0.00004 -0.00005 0.00136 0.00130 -0.00766 D35 2.86326 0.00007 -0.00339 0.02100 0.01759 2.88085 D36 -1.35330 0.00014 -0.00286 0.02213 0.01925 -1.33405 D37 0.74776 0.00013 -0.00185 0.02177 0.01990 0.76766 D38 -1.00141 -0.00013 -0.00907 0.01492 0.00587 -0.99554 D39 1.06521 -0.00006 -0.00854 0.01605 0.00753 1.07275 D40 -3.11691 -0.00007 -0.00752 0.01569 0.00818 -3.10873 D41 1.05769 0.00028 -0.01043 0.02232 0.01189 1.06958 D42 3.12432 0.00035 -0.00990 0.02345 0.01355 3.13787 D43 -1.05781 0.00034 -0.00889 0.02308 0.01420 -1.04361 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.032244 0.001800 NO RMS Displacement 0.007063 0.001200 NO Predicted change in Energy=-4.328815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112356 -0.025599 0.027798 2 6 0 -0.075710 -0.015362 1.429783 3 6 0 1.206311 0.044533 2.059665 4 6 0 1.307934 0.106999 3.436305 5 6 0 0.139837 0.101010 4.212885 6 6 0 -1.134272 0.033975 3.618382 7 6 0 -1.249695 -0.023493 2.245096 8 1 0 -2.232607 -0.082659 1.790526 9 1 0 -2.021575 0.027358 4.242680 10 1 0 0.218509 0.147518 5.295476 11 1 0 2.280519 0.157443 3.914220 12 1 0 2.099917 0.043788 1.441823 13 6 0 -1.289783 -0.075075 -0.856483 14 6 0 -1.223749 0.717615 -2.146740 15 1 0 -2.019042 0.399308 -2.825130 16 1 0 -1.372492 1.780811 -1.921056 17 1 0 -0.261326 0.595047 -2.651306 18 1 0 -2.249471 0.003485 -0.350372 19 35 0 -1.029685 -2.049907 -1.200909 20 1 0 0.841193 0.026575 -0.496854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402501 0.000000 3 C 2.423279 1.429656 0.000000 4 C 3.694959 2.440403 1.381798 0.000000 5 C 4.194590 2.793861 2.403521 1.402699 0.000000 6 C 3.733651 2.431656 2.812124 2.450073 1.407580 7 C 2.491978 1.429350 2.463935 2.824442 2.412155 8 H 2.757885 2.187892 3.451778 3.908962 3.395592 9 H 4.627434 3.420614 3.896806 3.426691 2.162871 10 H 5.280897 3.880293 3.384795 2.155228 1.086442 11 H 4.567673 3.428426 2.146171 1.084837 2.162154 12 H 2.626486 2.176464 1.086398 2.146902 3.394698 13 C 1.473341 2.589315 3.840405 5.020887 5.270039 14 C 2.552680 3.827109 4.904291 6.160572 6.533329 15 H 3.457628 4.696038 5.864297 7.096462 7.367726 16 H 2.940935 4.016965 5.050845 6.219940 6.537133 17 H 2.754087 4.130659 4.964904 6.305535 6.893629 18 H 2.170511 2.809723 4.213359 5.196611 5.151855 19 Br 2.539495 3.459767 4.474114 5.623207 5.941666 20 H 1.089604 2.134104 2.582522 3.961572 4.762256 6 7 8 9 10 6 C 0.000000 7 C 1.379325 0.000000 8 H 2.135649 1.084551 0.000000 9 H 1.084941 2.142131 2.463675 0.000000 10 H 2.157674 3.389644 4.283179 2.478062 0.000000 11 H 3.429806 3.909108 4.993600 4.316575 2.481905 12 H 3.898395 3.445239 4.348373 4.983148 4.289650 13 C 4.478894 3.102267 2.809917 5.152424 6.338067 14 C 5.806203 4.454002 4.142499 6.475929 7.602085 15 H 6.514225 5.145662 4.645663 7.077590 8.426996 16 H 5.813223 4.541742 4.241246 6.441083 7.568175 17 H 6.354984 5.033311 4.906640 7.137772 7.973824 18 H 4.122572 2.781498 2.142697 4.598764 6.163381 19 Br 5.251577 4.003712 3.777006 5.910291 6.970630 20 H 4.564831 3.448566 3.833052 5.537023 5.826959 11 12 13 14 15 11 H 0.000000 12 H 2.481589 0.000000 13 C 5.963282 4.097121 0.000000 14 C 7.023455 4.937466 1.515744 0.000000 15 H 7.997722 5.941304 2.152307 1.092714 0.000000 16 H 7.073208 5.136519 2.141138 1.097016 1.773112 17 H 7.053979 4.757421 2.174437 1.093557 1.777102 18 H 6.223445 4.704334 1.087806 2.188384 2.516784 19 Br 6.480308 4.600217 2.021445 2.931115 3.100899 20 H 4.641806 2.311525 2.163498 2.731967 3.706850 16 17 18 19 20 16 H 0.000000 17 H 1.781570 0.000000 18 H 2.528840 3.097897 0.000000 19 Br 3.912868 3.112846 2.535293 0.000000 20 H 3.163242 2.486036 3.094219 2.882300 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.173048 0.757358 0.456073 2 6 0 -1.143459 0.359497 0.181254 3 6 0 -2.065069 0.315529 1.273324 4 6 0 -3.388193 -0.020878 1.059920 5 6 0 -3.818225 -0.329408 -0.239097 6 6 0 -2.929591 -0.302086 -1.330365 7 6 0 -1.607492 0.037214 -1.131701 8 1 0 -0.923733 0.049994 -1.973462 9 1 0 -3.287703 -0.548481 -2.324419 10 1 0 -4.857719 -0.596534 -0.407772 11 1 0 -4.088763 -0.049477 1.887721 12 1 0 -1.712560 0.553421 2.273026 13 6 0 1.302540 0.892442 -0.480269 14 6 0 2.274062 2.030344 -0.237773 15 1 0 3.188886 1.873498 -0.814419 16 1 0 1.815842 2.969082 -0.572811 17 1 0 2.536703 2.123340 0.819695 18 1 0 1.049588 0.757185 -1.529575 19 35 0 2.088115 -0.874128 0.109935 20 1 0 0.409706 1.022371 1.486121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0195804 0.4522017 0.4342279 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 715.5846815874 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= 185 RedAO= T EigKep= 4.87D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 0.005056 -0.000081 -0.001076 Ang= 0.59 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. 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) = -2920.41423947 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000336106 0.000064461 0.000038275 2 6 0.000054491 0.000305006 -0.000750817 3 6 0.000409834 -0.000020169 -0.000305636 4 6 0.000470871 0.000004086 0.000112223 5 6 -0.000117050 0.000011701 0.000442036 6 6 -0.000289171 0.000003076 0.000390123 7 6 -0.000327144 -0.000253834 -0.000421954 8 1 -0.000022329 0.000102128 0.000004463 9 1 0.000006718 0.000021386 -0.000044990 10 1 0.000012299 -0.000016937 -0.000022684 11 1 -0.000022082 -0.000009491 -0.000020570 12 1 0.000007172 0.000058088 0.000027441 13 6 -0.000134201 -0.000676400 -0.000024219 14 6 0.000160249 0.000173512 0.000058669 15 1 -0.000057485 0.000035758 0.000094657 16 1 0.000134595 -0.000010732 0.000046696 17 1 -0.000072024 -0.000122396 -0.000010939 18 1 0.000032908 -0.000057281 -0.000019202 19 35 -0.000012446 0.000416707 0.000055161 20 1 0.000100901 -0.000028669 0.000351268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750817 RMS 0.000223388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583823 RMS 0.000151163 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.34D-05 DEPred=-4.33D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 2.4000D+00 1.6829D-01 Trust test= 1.23D+00 RLast= 5.61D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00485 0.00757 0.01340 0.01946 0.02365 Eigenvalues --- 0.02747 0.02833 0.02834 0.02853 0.02857 Eigenvalues --- 0.02862 0.02865 0.02869 0.03104 0.04918 Eigenvalues --- 0.05633 0.05896 0.11381 0.12863 0.15129 Eigenvalues --- 0.15894 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16012 0.16059 0.16342 0.16689 0.20571 Eigenvalues --- 0.21971 0.22000 0.22011 0.23439 0.25157 Eigenvalues --- 0.30502 0.32153 0.32219 0.32246 0.32321 Eigenvalues --- 0.32719 0.33230 0.33243 0.33264 0.33294 Eigenvalues --- 0.33616 0.35177 0.43760 0.50464 0.50688 Eigenvalues --- 0.56145 0.56269 0.56899 0.62859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.73956565D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83691 -0.83691 Iteration 1 RMS(Cart)= 0.00703098 RMS(Int)= 0.00005462 Iteration 2 RMS(Cart)= 0.00005776 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65034 -0.00058 0.00192 -0.00421 -0.00229 2.64805 R2 2.78421 -0.00020 0.00569 -0.00416 0.00153 2.78574 R3 4.79895 0.00001 0.01294 -0.00155 0.01140 4.81035 R4 2.05905 -0.00008 -0.00040 0.00005 -0.00034 2.05871 R5 2.70166 0.00042 0.00104 0.00037 0.00141 2.70307 R6 2.70108 0.00028 0.00074 0.00026 0.00100 2.70208 R7 2.61122 0.00037 0.00074 0.00009 0.00082 2.61204 R8 2.05299 -0.00001 -0.00015 0.00000 -0.00015 2.05284 R9 2.65072 0.00053 0.00108 0.00036 0.00144 2.65216 R10 2.05004 -0.00003 -0.00011 -0.00008 -0.00020 2.04985 R11 2.65994 0.00037 0.00052 0.00045 0.00097 2.66092 R12 2.05308 -0.00002 -0.00015 -0.00002 -0.00017 2.05291 R13 2.60655 0.00049 0.00117 0.00002 0.00119 2.60773 R14 2.05024 -0.00003 -0.00012 -0.00009 -0.00021 2.05003 R15 2.04950 0.00001 -0.00029 0.00022 -0.00008 2.04942 R16 2.86434 -0.00011 0.00274 -0.00183 0.00091 2.86525 R17 2.05566 -0.00004 -0.00055 0.00030 -0.00025 2.05540 R18 3.81998 -0.00039 -0.00482 -0.00033 -0.00515 3.81483 R19 2.06493 -0.00003 0.00012 -0.00024 -0.00012 2.06481 R20 2.07306 -0.00002 -0.00058 0.00028 -0.00030 2.07276 R21 2.06652 -0.00004 -0.00021 -0.00003 -0.00024 2.06628 A1 2.24093 0.00008 0.00028 0.00021 0.00048 2.24141 A2 2.09315 0.00016 0.00724 -0.00344 0.00379 2.09693 A3 2.04667 -0.00036 -0.00002 -0.00293 -0.00299 2.04368 A4 1.99542 0.00028 -0.00038 0.00295 0.00255 1.99797 A5 1.69241 0.00015 0.00574 -0.00508 0.00063 1.69304 A6 2.05348 -0.00002 -0.00009 0.00008 -0.00002 2.05346 A7 2.15160 -0.00010 0.00000 -0.00045 -0.00045 2.15115 A8 2.07768 0.00012 0.00017 0.00041 0.00058 2.07825 A9 2.10224 -0.00007 -0.00015 -0.00025 -0.00040 2.10184 A10 2.07946 0.00006 0.00034 0.00005 0.00039 2.07985 A11 2.10148 0.00000 -0.00019 0.00020 0.00001 2.10149 A12 2.08303 -0.00000 0.00001 -0.00004 -0.00003 2.08300 A13 2.10242 -0.00001 -0.00005 0.00003 -0.00002 2.10240 A14 2.09773 0.00001 0.00004 0.00001 0.00005 2.09778 A15 2.11783 0.00001 0.00015 0.00011 0.00026 2.11810 A16 2.08425 -0.00002 -0.00012 -0.00013 -0.00025 2.08400 A17 2.08110 0.00001 -0.00003 0.00002 -0.00001 2.08109 A18 2.09236 -0.00002 -0.00009 0.00002 -0.00007 2.09229 A19 2.09156 0.00004 0.00024 0.00007 0.00031 2.09187 A20 2.09926 -0.00002 -0.00015 -0.00008 -0.00023 2.09903 A21 2.09317 -0.00004 -0.00007 -0.00026 -0.00033 2.09285 A22 2.10088 0.00004 0.00073 -0.00031 0.00042 2.10130 A23 2.08910 0.00000 -0.00065 0.00057 -0.00008 2.08902 A24 2.04713 -0.00039 -0.00563 0.00105 -0.00462 2.04251 A25 2.00795 0.00010 -0.00162 0.00057 -0.00109 2.00686 A26 1.97873 0.00016 -0.00013 -0.00028 -0.00045 1.97828 A27 1.93935 -0.00003 0.00030 -0.00012 0.00020 1.93955 A28 1.83728 -0.00000 0.00385 -0.00217 0.00169 1.83897 A29 1.92242 -0.00007 0.00071 -0.00097 -0.00027 1.92216 A30 1.90268 -0.00002 0.00019 0.00007 0.00026 1.90294 A31 1.95248 -0.00005 -0.00079 -0.00006 -0.00085 1.95163 A32 1.88742 0.00006 0.00071 0.00004 0.00075 1.88816 A33 1.89804 0.00005 -0.00149 0.00100 -0.00049 1.89755 A34 1.89956 0.00004 0.00073 -0.00007 0.00066 1.90023 D1 -3.13518 -0.00005 0.00061 -0.00207 -0.00147 -3.13665 D2 -0.02548 0.00000 0.00348 -0.00090 0.00257 -0.02291 D3 2.02807 0.00002 0.00327 -0.00043 0.00286 2.03093 D4 -1.14542 0.00008 0.00614 0.00074 0.00690 -1.13852 D5 -0.01418 0.00000 -0.01120 0.01259 0.00137 -0.01281 D6 3.09552 0.00005 -0.00833 0.01375 0.00540 3.10093 D7 2.50769 -0.00005 -0.00885 0.00433 -0.00450 2.50320 D8 0.11292 0.00004 0.00056 0.00277 0.00332 0.11624 D9 -0.61381 -0.00010 0.00267 -0.00990 -0.00722 -0.62103 D10 -3.00859 -0.00001 0.01208 -0.01147 0.00060 -3.00799 D11 3.10003 0.00006 0.00462 -0.00011 0.00451 3.10454 D12 -0.03789 0.00006 0.00380 0.00059 0.00439 -0.03350 D13 -0.01107 0.00002 0.00188 -0.00121 0.00067 -0.01040 D14 3.13419 0.00001 0.00106 -0.00051 0.00055 3.13474 D15 -3.10268 -0.00005 -0.00379 -0.00015 -0.00394 -3.10662 D16 0.04747 -0.00009 -0.00547 -0.00047 -0.00594 0.04153 D17 0.00660 0.00000 -0.00088 0.00103 0.00014 0.00674 D18 -3.12643 -0.00004 -0.00256 0.00070 -0.00186 -3.12830 D19 0.00831 -0.00002 -0.00161 0.00092 -0.00070 0.00761 D20 -3.13625 -0.00001 -0.00120 0.00057 -0.00063 -3.13688 D21 -3.13700 -0.00001 -0.00078 0.00020 -0.00058 -3.13758 D22 0.00163 -0.00001 -0.00037 -0.00015 -0.00052 0.00111 D23 -0.00110 -0.00001 0.00036 -0.00044 -0.00008 -0.00118 D24 3.13888 0.00000 0.00085 -0.00064 0.00021 3.13909 D25 -3.13974 -0.00001 -0.00005 -0.00009 -0.00014 -3.13988 D26 0.00024 0.00000 0.00044 -0.00029 0.00015 0.00039 D27 -0.00332 0.00002 0.00062 0.00026 0.00089 -0.00244 D28 3.13787 0.00002 0.00087 0.00008 0.00095 3.13881 D29 3.13988 0.00002 0.00014 0.00046 0.00060 3.14048 D30 -0.00212 0.00002 0.00038 0.00028 0.00066 -0.00146 D31 0.00044 -0.00002 -0.00034 -0.00056 -0.00090 -0.00046 D32 3.13353 0.00002 0.00134 -0.00024 0.00109 3.13462 D33 -3.14075 -0.00002 -0.00059 -0.00037 -0.00096 3.14147 D34 -0.00766 0.00002 0.00109 -0.00006 0.00103 -0.00663 D35 2.88085 0.00011 0.01472 0.00643 0.02114 2.90199 D36 -1.33405 0.00013 0.01611 0.00595 0.02206 -1.31199 D37 0.76766 0.00013 0.01665 0.00588 0.02252 0.79018 D38 -0.99554 0.00000 0.00491 0.00831 0.01322 -0.98232 D39 1.07275 0.00002 0.00630 0.00783 0.01414 1.08688 D40 -3.10873 0.00002 0.00684 0.00775 0.01460 -3.09413 D41 1.06958 0.00009 0.00995 0.00526 0.01522 1.08480 D42 3.13787 0.00010 0.01134 0.00478 0.01613 -3.12918 D43 -1.04361 0.00010 0.01188 0.00471 0.01660 -1.02701 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.038909 0.001800 NO RMS Displacement 0.007034 0.001200 NO Predicted change in Energy=-1.374341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112942 -0.026073 0.028089 2 6 0 -0.076077 -0.012539 1.428828 3 6 0 1.206694 0.049889 2.058630 4 6 0 1.308176 0.110301 3.435809 5 6 0 0.139413 0.100548 4.212726 6 6 0 -1.135143 0.031887 3.618144 7 6 0 -1.250637 -0.024540 2.244190 8 1 0 -2.233529 -0.083915 1.789705 9 1 0 -2.022436 0.023244 4.242236 10 1 0 0.218181 0.145625 5.295281 11 1 0 2.280552 0.162055 3.913774 12 1 0 2.100228 0.052597 1.440832 13 6 0 -1.290649 -0.080275 -0.856888 14 6 0 -1.221946 0.716855 -2.144835 15 1 0 -2.026935 0.413243 -2.818404 16 1 0 -1.351903 1.781252 -1.914039 17 1 0 -0.265550 0.580136 -2.656889 18 1 0 -2.249885 0.000589 -0.350568 19 35 0 -1.035101 -2.051925 -1.206923 20 1 0 0.841945 0.024417 -0.493910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401290 0.000000 3 C 2.422872 1.430401 0.000000 4 C 3.694690 2.441151 1.382234 0.000000 5 C 4.194151 2.794514 2.404533 1.403461 0.000000 6 C 3.733195 2.432426 2.813646 2.451367 1.408096 7 C 2.491075 1.429878 2.465450 2.825891 2.413093 8 H 2.757450 2.188591 3.453311 3.910378 3.396455 9 H 4.626839 3.421237 3.898221 3.427956 2.163432 10 H 5.280383 3.880859 3.385592 2.155684 1.086353 11 H 4.567577 3.429160 2.146465 1.084732 2.162783 12 H 2.626814 2.177312 1.086317 2.147233 3.395657 13 C 1.474149 2.589261 3.841082 5.021699 5.270555 14 C 2.550182 3.823101 4.900230 6.157355 6.530827 15 H 3.458163 4.693199 5.862921 7.094359 7.363941 16 H 2.928021 4.002522 5.032508 6.203948 6.525797 17 H 2.756789 4.132826 4.968379 6.310177 6.898232 18 H 2.170395 2.809246 4.213621 5.196969 5.151930 19 Br 2.545527 3.467854 4.484095 5.632152 5.948548 20 H 1.089422 2.130974 2.578595 3.958212 4.759387 6 7 8 9 10 6 C 0.000000 7 C 1.379953 0.000000 8 H 2.136130 1.084509 0.000000 9 H 1.084830 2.142463 2.463930 0.000000 10 H 2.158057 3.390507 4.283997 2.478759 0.000000 11 H 3.430935 3.910450 4.994907 4.317739 2.482380 12 H 3.899838 3.446683 4.349919 4.984485 4.290400 13 C 4.479137 3.101837 2.809536 5.152407 6.338516 14 C 5.804191 4.451295 4.140669 6.474300 7.599710 15 H 6.509214 5.140443 4.639452 7.071404 8.422829 16 H 5.806230 4.534535 4.239556 6.437386 7.557429 17 H 6.358680 5.035535 4.907760 7.141058 7.978710 18 H 4.122415 2.780629 2.142003 4.598489 6.163440 19 Br 5.256763 4.008358 3.780090 5.913924 6.977006 20 H 4.562666 3.446518 3.832124 5.534958 5.823960 11 12 13 14 15 11 H 0.000000 12 H 2.481923 0.000000 13 C 5.964177 4.098196 0.000000 14 C 7.020117 4.933060 1.516227 0.000000 15 H 7.996234 5.941770 2.152493 1.092650 0.000000 16 H 7.055490 5.114745 2.141636 1.096858 1.773413 17 H 7.059111 4.760937 2.174161 1.093428 1.776631 18 H 6.223788 4.704816 1.087673 2.188398 2.512012 19 Br 6.489746 4.611931 2.018721 2.929289 3.107678 20 H 4.638557 2.308094 2.165795 2.732154 3.712806 16 17 18 19 20 16 H 0.000000 17 H 1.781760 0.000000 18 H 2.534082 3.097188 0.000000 19 Br 3.910706 3.101993 2.534139 0.000000 20 H 3.149000 2.492759 3.095242 2.888405 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.169347 0.763804 0.445522 2 6 0 -1.146382 0.363952 0.176097 3 6 0 -2.069242 0.337810 1.268660 4 6 0 -3.391811 -0.005334 1.059778 5 6 0 -3.820040 -0.337473 -0.234828 6 6 0 -2.930312 -0.327065 -1.326162 7 6 0 -1.608318 0.017807 -1.132088 8 1 0 -0.924214 0.018521 -1.973611 9 1 0 -3.286962 -0.590568 -2.316224 10 1 0 -4.858770 -0.609582 -0.399637 11 1 0 -4.093077 -0.021098 1.887197 12 1 0 -1.718406 0.594289 2.264259 13 6 0 1.301110 0.881792 -0.491658 14 6 0 2.267266 2.028014 -0.264363 15 1 0 3.176506 1.875352 -0.850761 16 1 0 1.798406 2.962238 -0.596766 17 1 0 2.541599 2.125390 0.789603 18 1 0 1.047862 0.732738 -1.538883 19 35 0 2.093841 -0.870551 0.121615 20 1 0 0.402892 1.042176 1.472559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0208039 0.4513180 0.4334630 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 715.2985547592 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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 0.007353 0.000036 -0.000603 Ang= 0.85 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. 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) = -2920.41425500 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 -0.000482048 -0.000128468 -0.000330445 2 6 -0.000039040 0.000072085 -0.000003158 3 6 -0.000034928 -0.000027458 0.000283694 4 6 -0.000077458 0.000000378 -0.000167742 5 6 -0.000043156 -0.000001445 -0.000128489 6 6 0.000074800 -0.000015751 -0.000136767 7 6 0.000086250 0.000008394 0.000266076 8 1 -0.000002493 0.000022842 -0.000029602 9 1 -0.000023052 -0.000002679 0.000032047 10 1 0.000008926 -0.000013848 0.000037482 11 1 0.000023822 0.000006784 0.000029526 12 1 0.000019052 0.000023304 -0.000025664 13 6 0.000482064 -0.000055418 0.000046551 14 6 0.000023638 -0.000030885 0.000085395 15 1 -0.000081845 0.000006170 0.000047317 16 1 0.000056826 0.000073667 -0.000007467 17 1 0.000026597 -0.000017187 -0.000009930 18 1 -0.000050012 -0.000079020 0.000021609 19 35 0.000014396 0.000143301 0.000089559 20 1 0.000017660 0.000015236 -0.000099994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482064 RMS 0.000124100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461126 RMS 0.000067535 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.55D-05 DEPred=-1.37D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 2.4000D+00 1.7262D-01 Trust test= 1.13D+00 RLast= 5.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.00763 0.01412 0.01938 0.02364 Eigenvalues --- 0.02722 0.02834 0.02835 0.02855 0.02861 Eigenvalues --- 0.02863 0.02866 0.02874 0.03035 0.04870 Eigenvalues --- 0.05642 0.05896 0.11455 0.12813 0.15548 Eigenvalues --- 0.15935 0.15999 0.16000 0.16001 0.16006 Eigenvalues --- 0.16017 0.16047 0.16562 0.16864 0.20427 Eigenvalues --- 0.21943 0.22002 0.22011 0.23650 0.25167 Eigenvalues --- 0.30524 0.32186 0.32221 0.32245 0.32319 Eigenvalues --- 0.32853 0.33240 0.33262 0.33294 0.33606 Eigenvalues --- 0.34506 0.35094 0.43668 0.50513 0.50697 Eigenvalues --- 0.56173 0.56505 0.56850 0.64815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-4.24264354D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37284 -0.31071 -0.06213 Iteration 1 RMS(Cart)= 0.00303494 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64805 0.00016 -0.00071 0.00141 0.00070 2.64875 R2 2.78574 -0.00046 0.00099 -0.00200 -0.00101 2.78473 R3 4.81035 -0.00013 0.00521 -0.00792 -0.00271 4.80764 R4 2.05871 0.00006 -0.00016 0.00032 0.00016 2.05887 R5 2.70307 0.00003 0.00060 -0.00056 0.00005 2.70311 R6 2.70208 0.00001 0.00043 -0.00044 -0.00002 2.70206 R7 2.61204 -0.00018 0.00036 -0.00053 -0.00016 2.61188 R8 2.05284 0.00003 -0.00007 0.00015 0.00008 2.05292 R9 2.65216 -0.00007 0.00062 -0.00064 -0.00002 2.65213 R10 2.04985 0.00003 -0.00008 0.00017 0.00008 2.04993 R11 2.66092 -0.00011 0.00040 -0.00055 -0.00015 2.66077 R12 2.05291 0.00004 -0.00007 0.00016 0.00009 2.05300 R13 2.60773 -0.00016 0.00053 -0.00062 -0.00009 2.60764 R14 2.05003 0.00004 -0.00009 0.00018 0.00009 2.05012 R15 2.04942 0.00001 -0.00005 0.00009 0.00004 2.04947 R16 2.86525 -0.00008 0.00054 -0.00080 -0.00026 2.86499 R17 2.05540 0.00005 -0.00013 0.00024 0.00011 2.05551 R18 3.81483 -0.00005 -0.00228 0.00118 -0.00109 3.81374 R19 2.06481 0.00003 -0.00004 0.00012 0.00008 2.06489 R20 2.07276 0.00006 -0.00015 0.00033 0.00017 2.07293 R21 2.06628 0.00003 -0.00011 0.00016 0.00005 2.06633 A1 2.24141 0.00004 0.00020 -0.00006 0.00014 2.24155 A2 2.09693 -0.00002 0.00195 -0.00187 0.00008 2.09702 A3 2.04368 0.00006 -0.00111 0.00107 -0.00005 2.04363 A4 1.99797 -0.00009 0.00092 -0.00103 -0.00011 1.99786 A5 1.69304 -0.00002 0.00066 0.00000 0.00066 1.69371 A6 2.05346 0.00005 -0.00001 0.00017 0.00015 2.05361 A7 2.15115 0.00005 -0.00017 0.00033 0.00016 2.15131 A8 2.07825 -0.00010 0.00023 -0.00051 -0.00029 2.07796 A9 2.10184 0.00003 -0.00016 0.00030 0.00014 2.10198 A10 2.07985 -0.00003 0.00017 -0.00022 -0.00005 2.07979 A11 2.10149 -0.00001 -0.00001 -0.00007 -0.00008 2.10140 A12 2.08300 0.00001 -0.00001 0.00003 0.00002 2.08302 A13 2.10240 0.00001 -0.00001 0.00008 0.00007 2.10247 A14 2.09778 -0.00002 0.00002 -0.00011 -0.00009 2.09769 A15 2.11810 0.00002 0.00011 -0.00013 -0.00002 2.11807 A16 2.08400 -0.00001 -0.00010 0.00006 -0.00004 2.08395 A17 2.08109 -0.00000 -0.00001 0.00007 0.00007 2.08116 A18 2.09229 -0.00001 -0.00003 -0.00003 -0.00006 2.09223 A19 2.09187 -0.00001 0.00013 -0.00013 0.00001 2.09187 A20 2.09903 0.00002 -0.00010 0.00015 0.00006 2.09909 A21 2.09285 0.00005 -0.00013 0.00035 0.00022 2.09307 A22 2.10130 -0.00005 0.00021 -0.00036 -0.00015 2.10115 A23 2.08902 0.00000 -0.00008 0.00001 -0.00007 2.08895 A24 2.04251 -0.00008 -0.00214 0.00185 -0.00030 2.04222 A25 2.00686 -0.00001 -0.00053 0.00043 -0.00011 2.00675 A26 1.97828 0.00005 -0.00018 0.00050 0.00031 1.97858 A27 1.93955 0.00004 0.00009 0.00073 0.00082 1.94037 A28 1.83897 -0.00008 0.00091 -0.00116 -0.00024 1.83873 A29 1.92216 -0.00008 -0.00005 -0.00025 -0.00030 1.92186 A30 1.90294 0.00005 0.00011 0.00004 0.00015 1.90309 A31 1.95163 -0.00001 -0.00038 0.00024 -0.00014 1.95149 A32 1.88816 0.00001 0.00033 -0.00024 0.00009 1.88825 A33 1.89755 0.00005 -0.00029 0.00068 0.00039 1.89794 A34 1.90023 -0.00003 0.00030 -0.00048 -0.00018 1.90005 D1 -3.13665 0.00001 -0.00050 0.00061 0.00010 -3.13655 D2 -0.02291 0.00002 0.00121 -0.00001 0.00120 -0.02171 D3 2.03093 -0.00001 0.00131 -0.00180 -0.00049 2.03044 D4 -1.13852 0.00000 0.00303 -0.00242 0.00061 -1.13791 D5 -0.01281 -0.00002 -0.00032 -0.00115 -0.00147 -0.01428 D6 3.10093 -0.00001 0.00140 -0.00177 -0.00038 3.10055 D7 2.50320 -0.00003 -0.00233 0.00150 -0.00083 2.50236 D8 0.11624 -0.00001 0.00128 -0.00213 -0.00085 0.11539 D9 -0.62103 -0.00001 -0.00249 0.00320 0.00071 -0.62033 D10 -3.00799 0.00002 0.00112 -0.00042 0.00069 -3.00730 D11 3.10454 0.00002 0.00202 -0.00072 0.00130 3.10584 D12 -0.03350 0.00003 0.00192 -0.00039 0.00153 -0.03198 D13 -0.01040 0.00001 0.00039 -0.00014 0.00024 -0.01016 D14 3.13474 0.00001 0.00028 0.00019 0.00047 3.13521 D15 -3.10662 -0.00003 -0.00175 0.00020 -0.00154 -3.10816 D16 0.04153 -0.00002 -0.00262 0.00094 -0.00168 0.03985 D17 0.00674 -0.00001 -0.00001 -0.00041 -0.00042 0.00632 D18 -3.12830 -0.00001 -0.00088 0.00033 -0.00056 -3.12885 D19 0.00761 0.00001 -0.00038 0.00055 0.00017 0.00778 D20 -3.13688 0.00000 -0.00033 0.00029 -0.00003 -3.13691 D21 -3.13758 0.00000 -0.00027 0.00022 -0.00005 -3.13763 D22 0.00111 -0.00001 -0.00022 -0.00004 -0.00026 0.00085 D23 -0.00118 -0.00001 -0.00000 -0.00042 -0.00042 -0.00160 D24 3.13909 -0.00001 0.00014 -0.00056 -0.00042 3.13867 D25 -3.13988 -0.00001 -0.00006 -0.00016 -0.00022 -3.14010 D26 0.00039 -0.00001 0.00009 -0.00030 -0.00021 0.00018 D27 -0.00244 0.00000 0.00038 -0.00013 0.00024 -0.00219 D28 3.13881 0.00000 0.00042 -0.00014 0.00027 3.13909 D29 3.14048 0.00000 0.00023 0.00000 0.00024 3.14071 D30 -0.00146 0.00000 0.00027 -0.00001 0.00027 -0.00119 D31 -0.00046 0.00001 -0.00036 0.00054 0.00018 -0.00028 D32 3.13462 0.00000 0.00051 -0.00019 0.00032 3.13494 D33 3.14147 0.00001 -0.00040 0.00055 0.00015 -3.14156 D34 -0.00663 0.00000 0.00047 -0.00018 0.00029 -0.00634 D35 2.90199 0.00008 0.00898 0.00001 0.00898 2.91097 D36 -1.31199 0.00008 0.00942 -0.00042 0.00900 -1.30299 D37 0.79018 0.00007 0.00963 -0.00084 0.00879 0.79897 D38 -0.98232 0.00003 0.00529 0.00353 0.00882 -0.97349 D39 1.08688 0.00003 0.00574 0.00311 0.00885 1.09573 D40 -3.09413 0.00002 0.00595 0.00268 0.00864 -3.08549 D41 1.08480 -0.00001 0.00641 0.00289 0.00930 1.09410 D42 -3.12918 -0.00001 0.00686 0.00246 0.00932 -3.11986 D43 -1.02701 -0.00002 0.00707 0.00204 0.00911 -1.01790 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.017257 0.001800 NO RMS Displacement 0.003035 0.001200 NO Predicted change in Energy=-2.117194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113264 -0.026098 0.027575 2 6 0 -0.076387 -0.011646 1.428676 3 6 0 1.206306 0.051332 2.058638 4 6 0 1.307804 0.111092 3.435757 5 6 0 0.139115 0.099928 4.212742 6 6 0 -1.135355 0.031008 3.618194 7 6 0 -1.250780 -0.024559 2.244247 8 1 0 -2.233695 -0.083843 1.789746 9 1 0 -2.022666 0.021518 4.242333 10 1 0 0.217982 0.144106 5.295374 11 1 0 2.280174 0.163233 3.913793 12 1 0 2.099889 0.055188 1.440842 13 6 0 -1.290419 -0.080866 -0.857210 14 6 0 -1.221577 0.716392 -2.144909 15 1 0 -2.031824 0.418775 -2.814910 16 1 0 -1.342771 1.781701 -1.913123 17 1 0 -0.268302 0.573075 -2.661024 18 1 0 -2.249747 -0.000505 -0.350861 19 35 0 -1.033657 -2.052053 -1.205628 20 1 0 0.841632 0.025593 -0.494463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401661 0.000000 3 C 2.423319 1.430425 0.000000 4 C 3.695126 2.441192 1.382147 0.000000 5 C 4.194663 2.794622 2.404459 1.403447 0.000000 6 C 3.733694 2.432534 2.813540 2.451270 1.408017 7 C 2.491501 1.429868 2.465255 2.825677 2.412939 8 H 2.757681 2.188507 3.453140 3.910187 3.396308 9 H 4.627339 3.421369 3.898163 3.427918 2.163405 10 H 5.280947 3.881014 3.385536 2.155686 1.086400 11 H 4.568050 3.429251 2.146466 1.084777 2.162756 12 H 2.627161 2.177336 1.086360 2.147140 3.395595 13 C 1.473614 2.589198 3.841000 5.021671 5.270737 14 C 2.549379 3.822566 4.899665 6.156946 6.530791 15 H 3.458107 4.692230 5.862761 7.093562 7.362237 16 H 2.923377 3.998430 5.026614 6.198951 6.523079 17 H 2.758915 4.135744 4.972111 6.314133 6.902066 18 H 2.169891 2.808981 4.213392 5.196835 5.152011 19 Br 2.544092 3.466869 4.482978 5.630638 5.946860 20 H 1.089506 2.131340 2.579142 3.958693 4.759919 6 7 8 9 10 6 C 0.000000 7 C 1.379906 0.000000 8 H 2.136062 1.084531 0.000000 9 H 1.084878 2.142493 2.463903 0.000000 10 H 2.158066 3.390441 4.283936 2.478795 0.000000 11 H 3.430846 3.910279 4.994760 4.317691 2.482291 12 H 3.899776 3.446564 4.349829 4.984471 4.290327 13 C 4.479487 3.102222 2.810010 5.152864 6.338784 14 C 5.804355 4.451354 4.140805 6.474678 7.599846 15 H 6.506831 5.138253 4.636403 7.068421 8.421032 16 H 5.805464 4.533736 4.240900 6.438178 7.555137 17 H 6.361933 5.038265 4.909548 7.144113 7.982779 18 H 4.122652 2.780845 2.142289 4.598857 6.163650 19 Br 5.255354 4.007432 3.779710 5.912538 6.975152 20 H 4.563163 3.446917 3.832391 5.535473 5.824535 11 12 13 14 15 11 H 0.000000 12 H 2.481867 0.000000 13 C 5.964159 4.098017 0.000000 14 C 7.019694 4.932234 1.516090 0.000000 15 H 7.995878 5.942615 2.152187 1.092693 0.000000 16 H 7.049688 5.107037 2.141693 1.096948 1.773579 17 H 7.063350 4.764645 2.173961 1.093456 1.776935 18 H 6.223686 4.704534 1.087730 2.188534 2.508948 19 Br 6.488254 4.611223 2.018142 2.929479 3.113056 20 H 4.639080 2.308569 2.165309 2.730935 3.714272 16 17 18 19 20 16 H 0.000000 17 H 1.781745 0.000000 18 H 2.537622 3.097091 0.000000 19 Br 3.910725 3.097619 2.533446 0.000000 20 H 3.141357 2.495131 3.094823 2.887746 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.170497 0.764324 0.444411 2 6 0 -1.145888 0.365064 0.175387 3 6 0 -2.068763 0.340188 1.267998 4 6 0 -3.391160 -0.003689 1.059804 5 6 0 -3.819406 -0.338109 -0.234195 6 6 0 -2.929923 -0.328746 -1.325636 7 6 0 -1.608132 0.017069 -1.132188 8 1 0 -0.924234 0.017260 -1.973907 9 1 0 -3.286625 -0.593775 -2.315324 10 1 0 -4.858033 -0.611192 -0.398348 11 1 0 -4.092397 -0.018503 1.887323 12 1 0 -1.718009 0.598473 2.263206 13 6 0 1.301875 0.881073 -0.492549 14 6 0 2.267800 2.027504 -0.266246 15 1 0 3.173275 1.878635 -0.859485 16 1 0 1.795520 2.962767 -0.591099 17 1 0 2.548719 2.120311 0.786426 18 1 0 1.048505 0.730775 -1.539626 19 35 0 2.092796 -0.870783 0.122545 20 1 0 0.404003 1.044586 1.471033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0205269 0.4515180 0.4336189 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 715.3840288851 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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000530 -0.000018 0.000081 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2920.41425736 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 -0.000166860 0.000025217 0.000072034 2 6 -0.000005929 -0.000005093 -0.000124963 3 6 -0.000013095 -0.000001526 0.000115878 4 6 -0.000054456 -0.000005056 -0.000076267 5 6 -0.000003270 -0.000000123 -0.000058079 6 6 0.000041237 -0.000003954 -0.000087475 7 6 0.000026934 0.000007717 0.000123047 8 1 -0.000000031 0.000007156 -0.000021454 9 1 0.000000005 -0.000001796 0.000006047 10 1 0.000002022 -0.000007501 0.000005395 11 1 0.000000511 0.000006587 0.000006492 12 1 -0.000001325 0.000003899 -0.000011844 13 6 0.000221999 0.000036247 0.000087201 14 6 -0.000016686 -0.000016403 0.000007058 15 1 -0.000015348 0.000004878 0.000014800 16 1 0.000011307 0.000015884 -0.000012044 17 1 0.000005795 0.000005276 -0.000002745 18 1 -0.000026100 -0.000032185 -0.000004632 19 35 -0.000001009 -0.000010809 0.000005736 20 1 -0.000005701 -0.000028415 -0.000044185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221999 RMS 0.000052578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180971 RMS 0.000030009 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.36D-06 DEPred=-2.12D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 2.4000D+00 8.2492D-02 Trust test= 1.12D+00 RLast= 2.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00314 0.00763 0.01468 0.01949 0.02377 Eigenvalues --- 0.02704 0.02834 0.02835 0.02855 0.02861 Eigenvalues --- 0.02862 0.02866 0.02870 0.03070 0.04995 Eigenvalues --- 0.05655 0.05897 0.11374 0.12903 0.15601 Eigenvalues --- 0.15953 0.15998 0.16000 0.16001 0.16011 Eigenvalues --- 0.16025 0.16053 0.16605 0.16783 0.20502 Eigenvalues --- 0.21975 0.21996 0.22008 0.23625 0.25186 Eigenvalues --- 0.30596 0.32186 0.32223 0.32244 0.32320 Eigenvalues --- 0.32854 0.33240 0.33262 0.33294 0.33609 Eigenvalues --- 0.35024 0.36538 0.40857 0.50577 0.50762 Eigenvalues --- 0.56163 0.56410 0.56863 0.64685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-3.98127789D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18858 -0.15101 -0.07114 0.03357 Iteration 1 RMS(Cart)= 0.00067149 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64875 -0.00012 -0.00003 -0.00030 -0.00033 2.64842 R2 2.78473 -0.00018 -0.00036 -0.00020 -0.00056 2.78417 R3 4.80764 -0.00002 -0.00060 0.00037 -0.00023 4.80741 R4 2.05887 0.00001 0.00003 0.00002 0.00005 2.05892 R5 2.70311 -0.00002 0.00002 -0.00002 0.00000 2.70311 R6 2.70206 -0.00002 0.00000 -0.00000 0.00000 2.70206 R7 2.61188 -0.00010 -0.00003 -0.00014 -0.00017 2.61171 R8 2.05292 0.00001 0.00002 0.00000 0.00002 2.05294 R9 2.65213 -0.00005 0.00001 -0.00008 -0.00007 2.65206 R10 2.04993 0.00000 0.00001 -0.00000 0.00001 2.04994 R11 2.66077 -0.00005 -0.00001 -0.00006 -0.00007 2.66069 R12 2.05300 0.00001 0.00002 -0.00000 0.00002 2.05302 R13 2.60764 -0.00010 -0.00002 -0.00016 -0.00018 2.60747 R14 2.05012 0.00000 0.00001 -0.00000 0.00001 2.05013 R15 2.04947 0.00001 0.00002 0.00001 0.00003 2.04949 R16 2.86499 -0.00000 -0.00012 0.00012 -0.00001 2.86499 R17 2.05551 0.00002 0.00003 0.00002 0.00005 2.05557 R18 3.81374 0.00002 -0.00021 0.00023 0.00002 3.81376 R19 2.06489 0.00000 0.00001 -0.00000 0.00000 2.06489 R20 2.07293 0.00001 0.00004 -0.00001 0.00004 2.07297 R21 2.06633 0.00001 0.00001 0.00000 0.00001 2.06635 A1 2.24155 -0.00000 0.00003 -0.00001 0.00003 2.24158 A2 2.09702 -0.00002 -0.00013 0.00004 -0.00009 2.09692 A3 2.04363 0.00004 -0.00012 0.00028 0.00016 2.04379 A4 1.99786 -0.00003 0.00009 -0.00027 -0.00018 1.99768 A5 1.69371 -0.00003 -0.00008 -0.00024 -0.00032 1.69339 A6 2.05361 0.00002 0.00003 0.00005 0.00008 2.05369 A7 2.15131 -0.00001 0.00001 -0.00003 -0.00001 2.15129 A8 2.07796 -0.00001 -0.00004 -0.00002 -0.00006 2.07790 A9 2.10198 -0.00000 0.00002 0.00000 0.00002 2.10200 A10 2.07979 -0.00001 -0.00001 -0.00007 -0.00008 2.07972 A11 2.10140 0.00001 -0.00001 0.00007 0.00006 2.10147 A12 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A13 2.10247 0.00000 0.00001 0.00003 0.00004 2.10251 A14 2.09769 -0.00001 -0.00002 -0.00003 -0.00005 2.09764 A15 2.11807 0.00001 -0.00000 0.00002 0.00002 2.11809 A16 2.08395 -0.00001 -0.00001 -0.00001 -0.00002 2.08393 A17 2.08116 -0.00000 0.00001 -0.00001 0.00000 2.08116 A18 2.09223 0.00000 -0.00001 -0.00000 -0.00001 2.09221 A19 2.09187 -0.00001 0.00000 -0.00003 -0.00003 2.09185 A20 2.09909 0.00000 0.00001 0.00003 0.00004 2.09913 A21 2.09307 0.00000 0.00003 0.00000 0.00004 2.09311 A22 2.10115 -0.00002 -0.00004 -0.00011 -0.00015 2.10100 A23 2.08895 0.00002 0.00001 0.00010 0.00011 2.08906 A24 2.04222 0.00001 -0.00000 0.00022 0.00022 2.04244 A25 2.00675 -0.00001 0.00000 0.00006 0.00006 2.00681 A26 1.97858 -0.00001 0.00005 -0.00014 -0.00009 1.97849 A27 1.94037 -0.00001 0.00015 -0.00004 0.00011 1.94048 A28 1.83873 -0.00002 -0.00014 -0.00025 -0.00039 1.83834 A29 1.92186 -0.00002 -0.00009 -0.00001 -0.00011 1.92175 A30 1.90309 0.00002 0.00003 0.00010 0.00013 1.90322 A31 1.95149 0.00001 -0.00003 0.00006 0.00004 1.95152 A32 1.88825 -0.00000 0.00002 -0.00007 -0.00006 1.88820 A33 1.89794 0.00001 0.00011 0.00001 0.00013 1.89806 A34 1.90005 -0.00002 -0.00004 -0.00010 -0.00013 1.89992 D1 -3.13655 -0.00000 -0.00006 -0.00030 -0.00036 -3.13691 D2 -0.02171 0.00000 0.00018 -0.00038 -0.00020 -0.02191 D3 2.03044 -0.00001 -0.00012 -0.00029 -0.00040 2.03004 D4 -1.13791 -0.00001 0.00013 -0.00037 -0.00024 -1.13815 D5 -0.01428 0.00001 0.00022 -0.00023 -0.00001 -0.01429 D6 3.10055 0.00001 0.00047 -0.00032 0.00015 3.10071 D7 2.50236 -0.00000 0.00003 -0.00014 -0.00011 2.50225 D8 0.11539 0.00000 -0.00006 -0.00024 -0.00030 0.11509 D9 -0.62033 -0.00001 -0.00025 -0.00021 -0.00046 -0.62079 D10 -3.00730 -0.00001 -0.00033 -0.00032 -0.00065 -3.00795 D11 3.10584 0.00000 0.00023 0.00007 0.00030 3.10614 D12 -0.03198 0.00001 0.00030 0.00004 0.00034 -0.03164 D13 -0.01016 0.00000 -0.00000 0.00015 0.00015 -0.01001 D14 3.13521 0.00000 0.00007 0.00012 0.00018 3.13540 D15 -3.10816 -0.00001 -0.00029 -0.00016 -0.00044 -3.10861 D16 0.03985 -0.00001 -0.00032 -0.00006 -0.00038 0.03947 D17 0.00632 -0.00001 -0.00004 -0.00024 -0.00028 0.00604 D18 -3.12885 -0.00000 -0.00007 -0.00014 -0.00021 -3.12907 D19 0.00778 0.00000 0.00007 0.00003 0.00010 0.00788 D20 -3.13691 0.00000 0.00002 0.00003 0.00005 -3.13687 D21 -3.13763 0.00000 -0.00000 0.00006 0.00006 -3.13757 D22 0.00085 0.00000 -0.00005 0.00007 0.00001 0.00086 D23 -0.00160 -0.00001 -0.00010 -0.00012 -0.00022 -0.00182 D24 3.13867 -0.00001 -0.00010 -0.00012 -0.00023 3.13845 D25 -3.14010 -0.00000 -0.00004 -0.00012 -0.00017 -3.14027 D26 0.00018 -0.00000 -0.00005 -0.00013 -0.00018 -0.00000 D27 -0.00219 0.00000 0.00005 0.00003 0.00008 -0.00211 D28 3.13909 0.00000 0.00005 0.00003 0.00008 3.13916 D29 3.14071 0.00000 0.00006 0.00003 0.00009 3.14081 D30 -0.00119 0.00000 0.00006 0.00003 0.00009 -0.00110 D31 -0.00028 0.00000 0.00001 0.00015 0.00016 -0.00012 D32 3.13494 0.00000 0.00005 0.00005 0.00010 3.13503 D33 -3.14156 0.00000 0.00002 0.00015 0.00017 -3.14139 D34 -0.00634 0.00000 0.00005 0.00006 0.00011 -0.00624 D35 2.91097 0.00002 0.00190 0.00007 0.00197 2.91293 D36 -1.30299 0.00002 0.00188 0.00003 0.00191 -1.30108 D37 0.79897 0.00002 0.00184 0.00002 0.00186 0.80082 D38 -0.97349 0.00002 0.00196 0.00025 0.00221 -0.97128 D39 1.09573 0.00002 0.00195 0.00021 0.00216 1.09789 D40 -3.08549 0.00002 0.00190 0.00020 0.00210 -3.08339 D41 1.09410 -0.00002 0.00193 -0.00020 0.00173 1.09583 D42 -3.11986 -0.00002 0.00191 -0.00023 0.00167 -3.11819 D43 -1.01790 -0.00002 0.00186 -0.00025 0.00162 -1.01628 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002750 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-1.988560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113171 -0.025837 0.027648 2 6 0 -0.076340 -0.011275 1.428571 3 6 0 1.206291 0.051607 2.058668 4 6 0 1.307673 0.111101 3.435715 5 6 0 0.138962 0.099650 4.212594 6 6 0 -1.135443 0.030964 3.617971 7 6 0 -1.250769 -0.024180 2.244094 8 1 0 -2.233621 -0.083195 1.789389 9 1 0 -2.022775 0.021319 4.242087 10 1 0 0.217777 0.143409 5.295256 11 1 0 2.279988 0.163215 3.913880 12 1 0 2.099892 0.055627 1.440880 13 6 0 -1.290028 -0.080948 -0.857021 14 6 0 -1.221678 0.716249 -2.144779 15 1 0 -2.033111 0.419581 -2.813767 16 1 0 -1.341316 1.781750 -1.912971 17 1 0 -0.269144 0.571862 -2.661976 18 1 0 -2.249469 -0.001084 -0.350746 19 35 0 -1.032947 -2.052151 -1.205174 20 1 0 0.841687 0.025707 -0.494530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401483 0.000000 3 C 2.423225 1.430426 0.000000 4 C 3.694926 2.441126 1.382056 0.000000 5 C 4.194412 2.794538 2.404349 1.403409 0.000000 6 C 3.733455 2.432479 2.813462 2.451215 1.407978 7 C 2.491338 1.429869 2.465212 2.825578 2.412816 8 H 2.757414 2.188429 3.453068 3.910104 3.396249 9 H 4.627128 3.421336 3.898090 3.427854 2.163357 10 H 5.280707 3.880938 3.385423 2.155646 1.086409 11 H 4.567905 3.429211 2.146414 1.084783 2.162698 12 H 2.627073 2.177296 1.086371 2.147104 3.395524 13 C 1.473319 2.588789 3.840628 5.021207 5.270259 14 C 2.549297 3.822292 4.899565 6.156763 6.530522 15 H 3.458064 4.691698 5.862572 7.093098 7.361386 16 H 2.922620 3.997625 5.025695 6.198117 6.522517 17 H 2.759646 4.136399 4.973133 6.315100 6.902843 18 H 2.169692 2.808659 4.213114 5.196454 5.151584 19 Br 2.543971 3.466538 4.482482 5.629921 5.946076 20 H 1.089532 2.131305 2.579230 3.958695 4.759864 6 7 8 9 10 6 C 0.000000 7 C 1.379812 0.000000 8 H 2.136058 1.084545 0.000000 9 H 1.084884 2.142438 2.463962 0.000000 10 H 2.158039 3.390325 4.283901 2.478739 0.000000 11 H 3.430776 3.910186 4.994682 4.317595 2.482198 12 H 3.899709 3.446514 4.349721 4.984409 4.290254 13 C 4.479060 3.101883 2.809601 5.152503 6.338322 14 C 5.803993 4.450987 4.140147 6.474314 7.599624 15 H 6.505697 5.137211 4.634872 7.067093 8.420156 16 H 5.805080 4.533295 4.240483 6.438031 7.554699 17 H 6.362451 5.038687 4.909472 7.144537 7.983621 18 H 4.122233 2.780491 2.141768 4.598479 6.163240 19 Br 5.254770 4.007189 3.779658 5.911995 6.974265 20 H 4.563084 3.446871 3.832188 5.535405 5.824495 11 12 13 14 15 11 H 0.000000 12 H 2.481882 0.000000 13 C 5.963735 4.097629 0.000000 14 C 7.019605 4.932159 1.516085 0.000000 15 H 7.995611 5.942744 2.152105 1.092695 0.000000 16 H 7.048808 5.105852 2.141799 1.096968 1.773560 17 H 7.064485 4.765738 2.173989 1.093463 1.777023 18 H 6.223344 4.704262 1.087759 2.188487 2.508036 19 Br 6.487534 4.610749 2.018154 2.929594 3.114059 20 H 4.639149 2.308633 2.164944 2.730868 3.714628 16 17 18 19 20 16 H 0.000000 17 H 1.781681 0.000000 18 H 2.538461 3.097053 0.000000 19 Br 3.910865 3.096952 2.533150 0.000000 20 H 3.140249 2.496007 3.094614 2.887344 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.170563 0.764177 0.444917 2 6 0 -1.145694 0.365293 0.175634 3 6 0 -2.068549 0.339276 1.268237 4 6 0 -3.390793 -0.004674 1.059801 5 6 0 -3.818977 -0.338172 -0.234415 6 6 0 -2.929608 -0.327554 -1.325888 7 6 0 -1.608007 0.018497 -1.132236 8 1 0 -0.924089 0.019782 -1.973955 9 1 0 -3.286332 -0.591834 -2.315775 10 1 0 -4.857516 -0.611533 -0.398710 11 1 0 -4.092049 -0.020318 1.887297 12 1 0 -1.717759 0.596819 2.263637 13 6 0 1.301758 0.881457 -0.491733 14 6 0 2.267881 2.027617 -0.264937 15 1 0 3.172399 1.879811 -0.859901 16 1 0 1.795095 2.963466 -0.587427 17 1 0 2.550379 2.118718 0.787468 18 1 0 1.048521 0.731643 -1.538942 19 35 0 2.092445 -0.871013 0.121950 20 1 0 0.404342 1.043410 1.471784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203466 0.4516130 0.4336974 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 715.4195197815 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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000394 -0.000003 0.000019 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2920.41425757 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 -0.000017032 0.000010688 -0.000008864 2 6 0.000008064 0.000006648 0.000018132 3 6 -0.000003054 0.000003883 0.000026908 4 6 -0.000013208 -0.000004336 -0.000013938 5 6 0.000000116 0.000000753 -0.000012089 6 6 0.000010143 -0.000000728 -0.000017665 7 6 0.000001923 -0.000005849 0.000028155 8 1 0.000002497 0.000005872 -0.000002686 9 1 0.000000960 0.000000440 0.000002075 10 1 0.000000165 -0.000003096 0.000000264 11 1 -0.000000407 0.000003171 0.000001984 12 1 -0.000002923 0.000000850 -0.000003640 13 6 0.000025790 0.000030556 0.000017089 14 6 -0.000006729 -0.000006547 -0.000003685 15 1 -0.000000151 -0.000001862 0.000003687 16 1 0.000000917 0.000001812 0.000000440 17 1 0.000001417 0.000001691 -0.000000326 18 1 -0.000005379 -0.000008144 -0.000007998 19 35 0.000000941 -0.000021782 -0.000012779 20 1 -0.000004050 -0.000014021 -0.000015065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030556 RMS 0.000010651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027833 RMS 0.000006231 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.10D-07 DEPred=-1.99D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.05D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.00763 0.01477 0.01944 0.02266 Eigenvalues --- 0.02676 0.02832 0.02835 0.02855 0.02858 Eigenvalues --- 0.02863 0.02866 0.02870 0.03067 0.04936 Eigenvalues --- 0.05637 0.05896 0.11638 0.12728 0.15204 Eigenvalues --- 0.15872 0.15994 0.16000 0.16000 0.16011 Eigenvalues --- 0.16040 0.16056 0.16497 0.16611 0.20476 Eigenvalues --- 0.21976 0.22006 0.22037 0.23575 0.25191 Eigenvalues --- 0.30693 0.32173 0.32220 0.32249 0.32321 Eigenvalues --- 0.32849 0.33240 0.33262 0.33295 0.33614 Eigenvalues --- 0.35064 0.37089 0.42069 0.50589 0.50877 Eigenvalues --- 0.56073 0.56202 0.56855 0.63314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.00037751D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35672 -0.43049 0.08451 -0.01476 0.00402 Iteration 1 RMS(Cart)= 0.00014334 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64842 0.00003 -0.00020 0.00028 0.00007 2.64849 R2 2.78417 -0.00002 -0.00014 0.00004 -0.00009 2.78408 R3 4.80741 0.00001 0.00018 0.00008 0.00026 4.80767 R4 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R5 2.70311 -0.00000 0.00001 0.00001 0.00001 2.70313 R6 2.70206 0.00000 0.00001 0.00002 0.00003 2.70209 R7 2.61171 -0.00002 -0.00004 0.00000 -0.00004 2.61166 R8 2.05294 -0.00000 0.00000 -0.00000 -0.00000 2.05294 R9 2.65206 -0.00001 -0.00001 -0.00001 -0.00002 2.65204 R10 2.04994 0.00000 -0.00000 0.00001 0.00000 2.04994 R11 2.66069 -0.00001 -0.00001 -0.00001 -0.00002 2.66067 R12 2.05302 0.00000 -0.00000 0.00000 0.00000 2.05302 R13 2.60747 -0.00002 -0.00005 0.00000 -0.00005 2.60742 R14 2.05013 0.00000 -0.00000 0.00001 0.00000 2.05013 R15 2.04949 -0.00000 0.00001 -0.00001 -0.00000 2.04949 R16 2.86499 -0.00000 0.00001 -0.00002 -0.00001 2.86498 R17 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R18 3.81376 0.00001 0.00006 0.00006 0.00012 3.81387 R19 2.06489 -0.00000 -0.00001 -0.00000 -0.00001 2.06489 R20 2.07297 0.00000 0.00000 0.00001 0.00001 2.07298 R21 2.06635 0.00000 -0.00000 0.00001 0.00000 2.06635 A1 2.24158 0.00001 0.00000 0.00004 0.00005 2.24163 A2 2.09692 0.00001 -0.00003 0.00009 0.00006 2.09699 A3 2.04379 0.00001 0.00003 0.00001 0.00004 2.04383 A4 1.99768 -0.00001 -0.00003 -0.00006 -0.00008 1.99759 A5 1.69339 -0.00002 -0.00018 -0.00009 -0.00027 1.69312 A6 2.05369 0.00000 0.00002 0.00001 0.00002 2.05371 A7 2.15129 0.00000 -0.00002 0.00003 0.00001 2.15131 A8 2.07790 -0.00001 0.00000 -0.00004 -0.00003 2.07787 A9 2.10200 0.00000 -0.00001 0.00002 0.00002 2.10201 A10 2.07972 -0.00001 -0.00002 -0.00003 -0.00005 2.07967 A11 2.10147 0.00000 0.00003 0.00000 0.00003 2.10150 A12 2.08302 0.00000 -0.00000 0.00000 -0.00000 2.08302 A13 2.10251 0.00000 0.00001 0.00001 0.00002 2.10253 A14 2.09764 -0.00000 -0.00001 -0.00001 -0.00002 2.09762 A15 2.11809 0.00000 0.00001 -0.00001 0.00000 2.11809 A16 2.08393 -0.00000 -0.00001 0.00000 -0.00000 2.08393 A17 2.08116 -0.00000 -0.00000 0.00000 -0.00000 2.08116 A18 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A19 2.09185 -0.00000 -0.00001 -0.00001 -0.00002 2.09182 A20 2.09913 0.00000 0.00001 0.00001 0.00002 2.09915 A21 2.09311 0.00000 -0.00001 0.00002 0.00001 2.09312 A22 2.10100 -0.00000 -0.00004 -0.00000 -0.00004 2.10095 A23 2.08906 0.00000 0.00005 -0.00002 0.00003 2.08909 A24 2.04244 0.00001 0.00008 -0.00002 0.00006 2.04249 A25 2.00681 0.00001 0.00003 0.00007 0.00009 2.00691 A26 1.97849 -0.00001 -0.00006 0.00000 -0.00006 1.97843 A27 1.94048 -0.00001 -0.00002 -0.00004 -0.00006 1.94042 A28 1.83834 0.00000 -0.00012 -0.00002 -0.00014 1.83820 A29 1.92175 -0.00001 -0.00002 -0.00003 -0.00005 1.92169 A30 1.90322 0.00000 0.00004 -0.00002 0.00002 1.90323 A31 1.95152 0.00000 0.00002 -0.00000 0.00002 1.95154 A32 1.88820 0.00000 -0.00002 0.00004 0.00001 1.88821 A33 1.89806 0.00000 0.00002 0.00001 0.00003 1.89809 A34 1.89992 -0.00000 -0.00003 0.00001 -0.00002 1.89990 D1 -3.13691 0.00000 -0.00016 -0.00000 -0.00016 -3.13706 D2 -0.02191 0.00000 -0.00015 0.00007 -0.00008 -0.02199 D3 2.03004 -0.00001 -0.00009 -0.00007 -0.00016 2.02988 D4 -1.13815 -0.00001 -0.00009 0.00001 -0.00008 -1.13823 D5 -0.01429 0.00000 0.00017 -0.00003 0.00015 -0.01414 D6 3.10071 0.00000 0.00018 0.00005 0.00022 3.10093 D7 2.50225 0.00000 0.00002 -0.00006 -0.00004 2.50221 D8 0.11509 -0.00000 -0.00001 -0.00012 -0.00013 0.11496 D9 -0.62079 -0.00000 -0.00031 -0.00003 -0.00034 -0.62112 D10 -3.00795 -0.00000 -0.00033 -0.00009 -0.00042 -3.00837 D11 3.10614 0.00000 0.00004 0.00012 0.00016 3.10630 D12 -0.03164 0.00000 0.00004 0.00008 0.00012 -0.03152 D13 -0.01001 0.00000 0.00003 0.00005 0.00009 -0.00993 D14 3.13540 0.00000 0.00003 0.00001 0.00004 3.13544 D15 -3.10861 -0.00000 -0.00007 -0.00010 -0.00016 -3.10877 D16 0.03947 -0.00000 -0.00005 -0.00018 -0.00023 0.03924 D17 0.00604 -0.00000 -0.00006 -0.00002 -0.00008 0.00596 D18 -3.12907 -0.00000 -0.00004 -0.00011 -0.00015 -3.12922 D19 0.00788 -0.00000 0.00002 -0.00004 -0.00001 0.00787 D20 -3.13687 0.00000 0.00002 -0.00001 0.00001 -3.13686 D21 -3.13757 0.00000 0.00002 0.00000 0.00003 -3.13755 D22 0.00086 0.00000 0.00002 0.00003 0.00005 0.00092 D23 -0.00182 -0.00000 -0.00005 -0.00001 -0.00006 -0.00188 D24 3.13845 -0.00000 -0.00005 -0.00001 -0.00006 3.13839 D25 -3.14027 -0.00000 -0.00005 -0.00004 -0.00008 -3.14035 D26 -0.00000 -0.00000 -0.00005 -0.00003 -0.00008 -0.00008 D27 -0.00211 0.00000 0.00002 0.00004 0.00006 -0.00205 D28 3.13916 0.00000 0.00001 0.00005 0.00007 3.13923 D29 3.14081 0.00000 0.00002 0.00004 0.00006 3.14087 D30 -0.00110 0.00000 0.00002 0.00005 0.00006 -0.00104 D31 -0.00012 0.00000 0.00004 -0.00003 0.00001 -0.00011 D32 3.13503 0.00000 0.00002 0.00006 0.00008 3.13511 D33 -3.14139 0.00000 0.00004 -0.00003 0.00001 -3.14138 D34 -0.00624 0.00000 0.00002 0.00005 0.00007 -0.00616 D35 2.91293 -0.00000 0.00020 -0.00007 0.00013 2.91306 D36 -1.30108 -0.00000 0.00018 -0.00005 0.00012 -1.30096 D37 0.80082 -0.00000 0.00018 -0.00005 0.00012 0.80095 D38 -0.97128 0.00001 0.00026 0.00002 0.00028 -0.97101 D39 1.09789 0.00001 0.00024 0.00003 0.00027 1.09816 D40 -3.08339 0.00001 0.00024 0.00003 0.00027 -3.08312 D41 1.09583 -0.00000 0.00005 -0.00003 0.00001 1.09584 D42 -3.11819 -0.00000 0.00003 -0.00002 0.00001 -3.11818 D43 -1.01628 -0.00000 0.00003 -0.00002 0.00001 -1.01628 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.481750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4015 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4733 -DE/DX = 0.0 ! ! R3 R(1,19) 2.544 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4304 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4299 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3821 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4034 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(5,6) 1.408 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0849 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5161 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0878 -DE/DX = 0.0 ! ! R18 R(13,19) 2.0182 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0927 -DE/DX = 0.0 ! ! R20 R(14,16) 1.097 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,13) 128.4331 -DE/DX = 0.0 ! ! A2 A(2,1,19) 120.1449 -DE/DX = 0.0 ! ! A3 A(2,1,20) 117.1006 -DE/DX = 0.0 ! ! A4 A(13,1,20) 114.4584 -DE/DX = 0.0 ! ! A5 A(19,1,20) 97.0241 -DE/DX = 0.0 ! ! A6 A(1,2,3) 117.6676 -DE/DX = 0.0 ! ! A7 A(1,2,7) 123.2601 -DE/DX = 0.0 ! ! A8 A(3,2,7) 119.0551 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.4356 -DE/DX = 0.0 ! ! A10 A(2,3,12) 119.1589 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.4052 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.3484 -DE/DX = 0.0 ! ! A13 A(3,4,11) 120.4652 -DE/DX = 0.0 ! ! A14 A(5,4,11) 120.1861 -DE/DX = 0.0 ! ! A15 A(4,5,6) 121.3575 -DE/DX = 0.0 ! ! A16 A(4,5,10) 119.4006 -DE/DX = 0.0 ! ! A17 A(6,5,10) 119.2418 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.875 -DE/DX = 0.0 ! ! A19 A(5,6,9) 119.8539 -DE/DX = 0.0 ! ! A20 A(7,6,9) 120.2711 -DE/DX = 0.0 ! ! A21 A(2,7,6) 119.9262 -DE/DX = 0.0 ! ! A22 A(2,7,8) 120.3783 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.6945 -DE/DX = 0.0 ! ! A24 A(1,13,14) 117.023 -DE/DX = 0.0 ! ! A25 A(1,13,18) 114.982 -DE/DX = 0.0 ! ! A26 A(14,13,18) 113.3591 -DE/DX = 0.0 ! ! A27 A(14,13,19) 111.1813 -DE/DX = 0.0 ! ! A28 A(18,13,19) 105.329 -DE/DX = 0.0 ! ! A29 A(13,14,15) 110.108 -DE/DX = 0.0 ! ! A30 A(13,14,16) 109.0464 -DE/DX = 0.0 ! ! A31 A(13,14,17) 111.8141 -DE/DX = 0.0 ! ! A32 A(15,14,16) 108.1858 -DE/DX = 0.0 ! ! A33 A(15,14,17) 108.751 -DE/DX = 0.0 ! ! A34 A(16,14,17) 108.8575 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -179.7315 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -1.2554 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 116.3126 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -65.2113 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -0.8188 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) 177.6574 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 143.3683 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) 6.594 -DE/DX = 0.0 ! ! D9 D(20,1,13,14) -35.5684 -DE/DX = 0.0 ! ! D10 D(20,1,13,18) -172.3427 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 177.9687 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -1.8128 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -0.5736 -DE/DX = 0.0 ! ! D14 D(7,2,3,12) 179.6449 -DE/DX = 0.0 ! ! D15 D(1,2,7,6) -178.11 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 2.2616 -DE/DX = 0.0 ! ! D17 D(3,2,7,6) 0.3461 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) -179.2823 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.4516 -DE/DX = 0.0 ! ! D20 D(2,3,4,11) -179.7292 -DE/DX = 0.0 ! ! D21 D(12,3,4,5) -179.7697 -DE/DX = 0.0 ! ! D22 D(12,3,4,11) 0.0495 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1044 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 179.8197 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.924 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.1209 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.8609 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.955 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.0633 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0067 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.6242 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.9883 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.3574 -DE/DX = 0.0 ! ! D35 D(1,13,14,15) 166.8988 -DE/DX = 0.0 ! ! D36 D(1,13,14,16) -74.5464 -DE/DX = 0.0 ! ! D37 D(1,13,14,17) 45.8838 -DE/DX = 0.0 ! ! D38 D(18,13,14,15) -55.6504 -DE/DX = 0.0 ! ! D39 D(18,13,14,16) 62.9044 -DE/DX = 0.0 ! ! D40 D(18,13,14,17) -176.6653 -DE/DX = 0.0 ! ! D41 D(19,13,14,15) 62.7862 -DE/DX = 0.0 ! ! D42 D(19,13,14,16) -178.6591 -DE/DX = 0.0 ! ! D43 D(19,13,14,17) -58.2288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113171 -0.025837 0.027648 2 6 0 -0.076340 -0.011275 1.428571 3 6 0 1.206291 0.051607 2.058668 4 6 0 1.307673 0.111101 3.435715 5 6 0 0.138962 0.099650 4.212594 6 6 0 -1.135443 0.030964 3.617971 7 6 0 -1.250769 -0.024180 2.244094 8 1 0 -2.233621 -0.083195 1.789389 9 1 0 -2.022775 0.021319 4.242087 10 1 0 0.217777 0.143409 5.295256 11 1 0 2.279988 0.163215 3.913880 12 1 0 2.099892 0.055627 1.440880 13 6 0 -1.290028 -0.080948 -0.857021 14 6 0 -1.221678 0.716249 -2.144779 15 1 0 -2.033111 0.419581 -2.813767 16 1 0 -1.341316 1.781750 -1.912971 17 1 0 -0.269144 0.571862 -2.661976 18 1 0 -2.249469 -0.001084 -0.350746 19 35 0 -1.032947 -2.052151 -1.205174 20 1 0 0.841687 0.025707 -0.494530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401483 0.000000 3 C 2.423225 1.430426 0.000000 4 C 3.694926 2.441126 1.382056 0.000000 5 C 4.194412 2.794538 2.404349 1.403409 0.000000 6 C 3.733455 2.432479 2.813462 2.451215 1.407978 7 C 2.491338 1.429869 2.465212 2.825578 2.412816 8 H 2.757414 2.188429 3.453068 3.910104 3.396249 9 H 4.627128 3.421336 3.898090 3.427854 2.163357 10 H 5.280707 3.880938 3.385423 2.155646 1.086409 11 H 4.567905 3.429211 2.146414 1.084783 2.162698 12 H 2.627073 2.177296 1.086371 2.147104 3.395524 13 C 1.473319 2.588789 3.840628 5.021207 5.270259 14 C 2.549297 3.822292 4.899565 6.156763 6.530522 15 H 3.458064 4.691698 5.862572 7.093098 7.361386 16 H 2.922620 3.997625 5.025695 6.198117 6.522517 17 H 2.759646 4.136399 4.973133 6.315100 6.902843 18 H 2.169692 2.808659 4.213114 5.196454 5.151584 19 Br 2.543971 3.466538 4.482482 5.629921 5.946076 20 H 1.089532 2.131305 2.579230 3.958695 4.759864 6 7 8 9 10 6 C 0.000000 7 C 1.379812 0.000000 8 H 2.136058 1.084545 0.000000 9 H 1.084884 2.142438 2.463962 0.000000 10 H 2.158039 3.390325 4.283901 2.478739 0.000000 11 H 3.430776 3.910186 4.994682 4.317595 2.482198 12 H 3.899709 3.446514 4.349721 4.984409 4.290254 13 C 4.479060 3.101883 2.809601 5.152503 6.338322 14 C 5.803993 4.450987 4.140147 6.474314 7.599624 15 H 6.505697 5.137211 4.634872 7.067093 8.420156 16 H 5.805080 4.533295 4.240483 6.438031 7.554699 17 H 6.362451 5.038687 4.909472 7.144537 7.983621 18 H 4.122233 2.780491 2.141768 4.598479 6.163240 19 Br 5.254770 4.007189 3.779658 5.911995 6.974265 20 H 4.563084 3.446871 3.832188 5.535405 5.824495 11 12 13 14 15 11 H 0.000000 12 H 2.481882 0.000000 13 C 5.963735 4.097629 0.000000 14 C 7.019605 4.932159 1.516085 0.000000 15 H 7.995611 5.942744 2.152105 1.092695 0.000000 16 H 7.048808 5.105852 2.141799 1.096968 1.773560 17 H 7.064485 4.765738 2.173989 1.093463 1.777023 18 H 6.223344 4.704262 1.087759 2.188487 2.508036 19 Br 6.487534 4.610749 2.018154 2.929594 3.114059 20 H 4.639149 2.308633 2.164944 2.730868 3.714628 16 17 18 19 20 16 H 0.000000 17 H 1.781681 0.000000 18 H 2.538461 3.097053 0.000000 19 Br 3.910865 3.096952 2.533150 0.000000 20 H 3.140249 2.496007 3.094614 2.887344 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.170563 0.764177 0.444917 2 6 0 -1.145694 0.365293 0.175634 3 6 0 -2.068549 0.339276 1.268237 4 6 0 -3.390793 -0.004674 1.059801 5 6 0 -3.818977 -0.338172 -0.234415 6 6 0 -2.929608 -0.327554 -1.325888 7 6 0 -1.608007 0.018497 -1.132236 8 1 0 -0.924089 0.019782 -1.973955 9 1 0 -3.286332 -0.591834 -2.315775 10 1 0 -4.857516 -0.611533 -0.398710 11 1 0 -4.092049 -0.020318 1.887297 12 1 0 -1.717759 0.596819 2.263637 13 6 0 1.301758 0.881457 -0.491733 14 6 0 2.267881 2.027617 -0.264937 15 1 0 3.172399 1.879811 -0.859901 16 1 0 1.795095 2.963466 -0.587427 17 1 0 2.550379 2.118718 0.787468 18 1 0 1.048521 0.731643 -1.538942 19 35 0 2.092445 -0.871013 0.121950 20 1 0 0.404342 1.043410 1.471784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203466 0.4516130 0.4336974 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.07564 -62.03756 -56.55845 -56.55461 -56.55394 Alpha occ. eigenvalues -- -10.44351 -10.42956 -10.39412 -10.38651 -10.38579 Alpha occ. eigenvalues -- -10.38520 -10.36741 -10.36587 -10.34255 -8.74861 Alpha occ. eigenvalues -- -6.70292 -6.69046 -6.68806 -2.81845 -2.81556 Alpha occ. eigenvalues -- -2.81363 -2.80371 -2.80362 -1.05380 -1.01632 Alpha occ. eigenvalues -- -0.95034 -0.93007 -0.89344 -0.86101 -0.79777 Alpha occ. eigenvalues -- -0.77990 -0.74401 -0.70195 -0.65616 -0.64667 Alpha occ. eigenvalues -- -0.61479 -0.60237 -0.59743 -0.59345 -0.57090 Alpha occ. eigenvalues -- -0.55133 -0.53989 -0.53026 -0.51925 -0.51172 Alpha occ. eigenvalues -- -0.46891 -0.44159 -0.43296 -0.43145 Alpha virt. eigenvalues -- -0.29623 -0.18220 -0.17467 -0.13876 -0.06642 Alpha virt. eigenvalues -- -0.06169 -0.04093 -0.01517 -0.00885 0.00461 Alpha virt. eigenvalues -- 0.01286 0.02041 0.02236 0.03787 0.05415 Alpha virt. eigenvalues -- 0.07144 0.08242 0.10264 0.13398 0.13631 Alpha virt. eigenvalues -- 0.15435 0.18021 0.22495 0.25880 0.27267 Alpha virt. eigenvalues -- 0.27624 0.29226 0.30817 0.32234 0.33500 Alpha virt. eigenvalues -- 0.34026 0.34953 0.35896 0.36483 0.37651 Alpha virt. eigenvalues -- 0.38763 0.39953 0.41286 0.41970 0.42706 Alpha virt. eigenvalues -- 0.43799 0.44757 0.45063 0.46402 0.48911 Alpha virt. eigenvalues -- 0.50265 0.54016 0.56356 0.59188 0.60444 Alpha virt. eigenvalues -- 0.61594 0.64219 0.66469 0.66998 0.68210 Alpha virt. eigenvalues -- 0.68569 0.70366 0.73782 0.74751 0.75273 Alpha virt. eigenvalues -- 0.77339 0.77587 0.79623 0.79904 0.81430 Alpha virt. eigenvalues -- 0.84801 0.87660 0.89762 0.94722 0.97636 Alpha virt. eigenvalues -- 1.01355 1.02980 1.06093 1.07414 1.14529 Alpha virt. eigenvalues -- 1.18605 1.21097 1.25178 1.26425 1.27738 Alpha virt. eigenvalues -- 1.30355 1.31362 1.32111 1.33928 1.38767 Alpha virt. eigenvalues -- 1.45991 1.47800 1.57694 1.61119 1.63761 Alpha virt. eigenvalues -- 1.69178 1.71747 1.73089 1.75243 1.75546 Alpha virt. eigenvalues -- 1.77800 1.80081 1.84264 1.86639 1.89670 Alpha virt. eigenvalues -- 1.91003 1.95233 1.97750 1.98238 2.02129 Alpha virt. eigenvalues -- 2.04561 2.09228 2.10928 2.13415 2.15806 Alpha virt. eigenvalues -- 2.17768 2.29047 2.30394 2.37646 2.41862 Alpha virt. eigenvalues -- 2.44293 2.45585 2.47583 2.55964 2.56779 Alpha virt. eigenvalues -- 2.57450 2.67470 2.74798 2.96028 3.21814 Alpha virt. eigenvalues -- 3.89510 3.92413 3.94115 4.00513 4.06791 Alpha virt. eigenvalues -- 4.14273 4.21934 4.29163 4.53101 8.46531 Alpha virt. eigenvalues -- 73.05104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.182433 0.446906 -0.035801 0.006644 0.000294 0.007244 2 C 0.446906 4.635934 0.461518 -0.020287 -0.028793 -0.017500 3 C -0.035801 0.461518 4.972036 0.525413 -0.032712 -0.039127 4 C 0.006644 -0.020287 0.525413 4.851701 0.520687 -0.028282 5 C 0.000294 -0.028793 -0.032712 0.520687 4.840933 0.515325 6 C 0.007244 -0.017500 -0.039127 -0.028282 0.515325 4.843912 7 C -0.059096 0.485533 -0.053596 -0.036700 -0.035094 0.537796 8 H -0.010579 -0.040836 0.004473 0.000087 0.004268 -0.032767 9 H -0.000191 0.002958 0.000600 0.003655 -0.034622 0.365916 10 H 0.000000 0.000476 0.004357 -0.035877 0.363905 -0.036050 11 H -0.000166 0.002997 -0.031952 0.366037 -0.034726 0.003702 12 H -0.006739 -0.046115 0.363385 -0.032518 0.004191 0.000144 13 C 0.316729 -0.025323 0.005264 -0.000228 0.000005 0.000258 14 C -0.034219 0.002742 -0.000146 0.000002 0.000000 -0.000004 15 H 0.004027 -0.000112 0.000002 -0.000000 -0.000000 0.000000 16 H -0.002915 -0.000168 0.000001 0.000000 -0.000000 -0.000000 17 H -0.005366 0.000373 -0.000008 -0.000000 0.000000 0.000000 18 H -0.045107 -0.003795 0.000084 0.000002 -0.000001 0.000126 19 Br -0.006014 -0.012266 -0.001581 0.000030 0.000015 -0.000061 20 H 0.353390 -0.028640 -0.006108 0.000307 0.000002 -0.000125 7 8 9 10 11 12 1 C -0.059096 -0.010579 -0.000191 0.000000 -0.000166 -0.006739 2 C 0.485533 -0.040836 0.002958 0.000476 0.002997 -0.046115 3 C -0.053596 0.004473 0.000600 0.004357 -0.031952 0.363385 4 C -0.036700 0.000087 0.003655 -0.035877 0.366037 -0.032518 5 C -0.035094 0.004268 -0.034622 0.363905 -0.034726 0.004191 6 C 0.537796 -0.032767 0.365916 -0.036050 0.003702 0.000144 7 C 4.959312 0.358399 -0.032577 0.004486 0.000512 0.004144 8 H 0.358399 0.520802 -0.004210 -0.000136 0.000012 -0.000103 9 H -0.032577 -0.004210 0.496409 -0.004193 -0.000118 0.000012 10 H 0.004486 -0.000136 -0.004193 0.492791 -0.004186 -0.000134 11 H 0.000512 0.000012 -0.000118 -0.004186 0.494442 -0.004174 12 H 0.004144 -0.000103 0.000012 -0.000134 -0.004174 0.509644 13 C -0.007689 0.003874 0.000002 -0.000000 0.000002 0.000197 14 C 0.000131 -0.000019 -0.000000 -0.000000 -0.000000 -0.000004 15 H 0.000001 0.000005 0.000000 -0.000000 0.000000 0.000000 16 H 0.000012 -0.000012 0.000000 -0.000000 -0.000000 -0.000001 17 H 0.000002 0.000003 0.000000 0.000000 -0.000000 0.000002 18 H 0.002808 0.004767 0.000004 -0.000000 0.000000 0.000003 19 Br -0.000610 0.000030 -0.000001 -0.000000 -0.000000 -0.000035 20 H 0.004677 -0.000028 0.000002 -0.000000 -0.000012 0.006150 13 14 15 16 17 18 1 C 0.316729 -0.034219 0.004027 -0.002915 -0.005366 -0.045107 2 C -0.025323 0.002742 -0.000112 -0.000168 0.000373 -0.003795 3 C 0.005264 -0.000146 0.000002 0.000001 -0.000008 0.000084 4 C -0.000228 0.000002 -0.000000 0.000000 -0.000000 0.000002 5 C 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000001 6 C 0.000258 -0.000004 0.000000 -0.000000 0.000000 0.000126 7 C -0.007689 0.000131 0.000001 0.000012 0.000002 0.002808 8 H 0.003874 -0.000019 0.000005 -0.000012 0.000003 0.004767 9 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000004 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000197 -0.000004 0.000000 -0.000001 0.000002 0.000003 13 C 5.095493 0.334849 -0.026049 -0.026394 -0.035774 0.373045 14 C 0.334849 5.124441 0.375927 0.361217 0.380156 -0.034117 15 H -0.026049 0.375927 0.477467 -0.021875 -0.022921 -0.002611 16 H -0.026394 0.361217 -0.021875 0.506182 -0.023342 -0.001237 17 H -0.035774 0.380156 -0.022921 -0.023342 0.500095 0.003846 18 H 0.373045 -0.034117 -0.002611 -0.001237 0.003846 0.499459 19 Br 0.221869 -0.049102 -0.002160 0.004044 -0.000042 -0.032811 20 H -0.045634 -0.002487 -0.000001 0.000023 0.004290 0.003822 19 20 1 C -0.006014 0.353390 2 C -0.012266 -0.028640 3 C -0.001581 -0.006108 4 C 0.000030 0.000307 5 C 0.000015 0.000002 6 C -0.000061 -0.000125 7 C -0.000610 0.004677 8 H 0.000030 -0.000028 9 H -0.000001 0.000002 10 H -0.000000 -0.000000 11 H -0.000000 -0.000012 12 H -0.000035 0.006150 13 C 0.221869 -0.045634 14 C -0.049102 -0.002487 15 H -0.002160 -0.000001 16 H 0.004044 0.000023 17 H -0.000042 0.004290 18 H -0.032811 0.003822 19 Br 34.826822 -0.001491 20 H -0.001491 0.476501 Mulliken charges: 1 1 C -0.111475 2 C 0.184399 3 C -0.136104 4 C -0.120672 5 C -0.083678 6 C -0.120508 7 C -0.132452 8 H 0.191970 9 H 0.206351 10 H 0.214560 11 H 0.207629 12 H 0.201950 13 C -0.184497 14 C -0.459365 15 H 0.218301 16 H 0.204465 17 H 0.198685 18 H 0.231715 19 Br 0.053365 20 H 0.235361 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123886 2 C 0.184399 3 C 0.065846 4 C 0.086957 5 C 0.130882 6 C 0.085843 7 C 0.059518 13 C 0.047218 14 C 0.162085 19 Br 0.053365 Electronic spatial extent (au): = 2515.8341 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2701 Y= 2.4388 Z= -0.2634 Tot= 4.9245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9938 YY= -64.3560 ZZ= -57.4337 XY= 6.3576 XZ= -1.1622 YZ= 1.3421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.6007 YY= -12.7615 ZZ= -5.8392 XY= 6.3576 XZ= -1.1622 YZ= 1.3421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.0947 YYY= -19.0710 ZZZ= 3.0066 XYY= 40.1648 XXY= -17.4288 XXZ= -0.8668 XZZ= 2.7363 YZZ= -5.4075 YYZ= 1.3877 XYZ= -7.8417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1720.2303 YYYY= -377.2322 ZZZZ= -302.6668 XXXY= 26.4555 XXXZ= -4.3868 YYYX= -43.3527 YYYZ= -10.0542 ZZZX= 5.0413 ZZZY= 9.3295 XXYY= -428.1061 XXZZ= -368.5994 YYZZ= -124.5937 XXYZ= 7.5507 YYXZ= 4.3619 ZZXY= -8.5938 N-N= 7.154195197815D+02 E-N=-8.353943932615D+03 KE= 2.901243759410D+03 B after Tr= 0.203768 0.321745 0.355592 Rot= 0.999101 -0.007677 0.008970 -0.040727 Ang= -4.86 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 H,14,B14,13,A13,1,D12,0 H,14,B15,13,A14,1,D13,0 H,14,B16,13,A15,1,D14,0 H,13,B17,14,A16,15,D15,0 Br,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.40148338 B2=1.43042598 B3=1.38205564 B4=1.40340948 B5=1.40797763 B6=1.42986931 B7=1.0845447 B8=1.08488355 B9=1.08640883 B10=1.08478254 B11=1.08637116 B12=1.47331908 B13=1.51608517 B14=1.0926949 B15=1.09696806 B16=1.09346282 B17=1.08775887 B18=2.5439706 B19=1.08953213 A1=117.66757772 A2=120.43555057 A3=119.34841584 A4=121.35754141 A5=119.05514377 A6=120.37831586 A7=120.27113339 A8=119.40062462 A9=120.18613426 A10=120.40516284 A11=128.43311242 A12=117.02295397 A13=110.10800029 A14=109.04640765 A15=111.81408579 A16=113.35913945 A17=120.14492313 A18=117.10056484 D1=177.96869681 D2=0.4515903 D3=-0.10435726 D4=-0.57362363 D5=-179.28229213 D6=-179.98834465 D7=179.81965425 D8=-179.9240463 D9=-179.76967482 D10=-179.73154498 D11=143.36828612 D12=166.89881182 D13=-74.54642606 D14=45.88384818 D15=-55.65038223 D16=116.31260948 D17=-0.81876508 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C9H10Br1(1+)\BESSELMAN\15-Oc t-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10Br(+1)\\1 ,1\C,-0.113171299,-0.0258367709,0.0276477857\C,-0.0763404965,-0.011275 4449,1.4285714492\C,1.2062907691,0.0516069857,2.0586677167\C,1.3076734 869,0.1111010039,3.4357152105\C,0.1389619203,0.0996499647,4.2125937874 \C,-1.1354428966,0.0309644204,3.6179714922\C,-1.2507693741,-0.02417953 21,2.2440937013\H,-2.2336212691,-0.0831950612,1.7893888115\H,-2.022775 2837,0.0213186607,4.2420872791\H,0.2177770248,0.1434088843,5.295256007 2\H,2.2799881195,0.1632150463,3.9138799717\H,2.0998924597,0.0556271179 ,1.4408796065\C,-1.290028341,-0.0809480579,-0.8570212775\C,-1.22167761 58,0.716249202,-2.1447786138\H,-2.0331110794,0.4195812243,-2.813767390 8\H,-1.3413159532,1.7817495185,-1.9129712316\H,-0.2691440075,0.5718617 828,-2.6619758078\H,-2.2494691276,-0.0010844782,-0.3507461153\Br,-1.03 29467519,-2.0521514382,-1.2051735252\H,0.8416866456,0.0257065613,-0.49 45302086\\Version=ES64L-G16RevC.01\State=1-A\HF=-2920.4142576\RMSD=8.6 53e-09\RMSF=1.065e-05\Dipole=0.3944623,1.3809377,1.3004546\Quadrupole= -2.8617737,-10.4562443,13.318018,0.7102434,4.7642476,1.8687027\PG=C01 [X(C9H10Br1)]\\@ The archive entry for this job was punched. SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 50 minutes 47.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 17.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 15 07:41:59 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" ----------- C9H10Br(+1) ----------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.113171299,-0.0258367709,0.0276477857 C,0,-0.0763404965,-0.0112754449,1.4285714492 C,0,1.2062907691,0.0516069857,2.0586677167 C,0,1.3076734869,0.1111010039,3.4357152105 C,0,0.1389619203,0.0996499647,4.2125937874 C,0,-1.1354428966,0.0309644204,3.6179714922 C,0,-1.2507693741,-0.0241795321,2.2440937013 H,0,-2.2336212691,-0.0831950612,1.7893888115 H,0,-2.0227752837,0.0213186607,4.2420872791 H,0,0.2177770248,0.1434088843,5.2952560072 H,0,2.2799881195,0.1632150463,3.9138799717 H,0,2.0998924597,0.0556271179,1.4408796065 C,0,-1.290028341,-0.0809480579,-0.8570212775 C,0,-1.2216776158,0.716249202,-2.1447786138 H,0,-2.0331110794,0.4195812243,-2.8137673908 H,0,-1.3413159532,1.7817495185,-1.9129712316 H,0,-0.2691440075,0.5718617828,-2.6619758078 H,0,-2.2494691276,-0.0010844782,-0.3507461153 Br,0,-1.0329467519,-2.0521514382,-1.2051735252 H,0,0.8416866456,0.0257065613,-0.4945302086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4015 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4733 calculate D2E/DX2 analytically ! ! R3 R(1,19) 2.544 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0895 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4304 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4299 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3821 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4034 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0848 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.408 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5161 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(13,19) 2.0182 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0927 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.097 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 128.4331 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 120.1449 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 117.1006 calculate D2E/DX2 analytically ! ! A4 A(13,1,20) 114.4584 calculate D2E/DX2 analytically ! ! A5 A(19,1,20) 97.0241 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 117.6676 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 123.2601 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 119.0551 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 120.4356 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 119.1589 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.4052 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 119.3484 calculate D2E/DX2 analytically ! ! A13 A(3,4,11) 120.4652 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 120.1861 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 121.3575 calculate D2E/DX2 analytically ! ! A16 A(4,5,10) 119.4006 calculate D2E/DX2 analytically ! ! A17 A(6,5,10) 119.2418 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.875 calculate D2E/DX2 analytically ! ! A19 A(5,6,9) 119.8539 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 120.2711 calculate D2E/DX2 analytically ! ! A21 A(2,7,6) 119.9262 calculate D2E/DX2 analytically ! ! A22 A(2,7,8) 120.3783 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 119.6945 calculate D2E/DX2 analytically ! ! A24 A(1,13,14) 117.023 calculate D2E/DX2 analytically ! ! A25 A(1,13,18) 114.982 calculate D2E/DX2 analytically ! ! A26 A(14,13,18) 113.3591 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 111.1813 calculate D2E/DX2 analytically ! ! A28 A(18,13,19) 105.329 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 110.108 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 109.0464 calculate D2E/DX2 analytically ! ! A31 A(13,14,17) 111.8141 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 108.1858 calculate D2E/DX2 analytically ! ! A33 A(15,14,17) 108.751 calculate D2E/DX2 analytically ! ! A34 A(16,14,17) 108.8575 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -179.7315 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -1.2554 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 116.3126 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -65.2113 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -0.8188 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,7) 177.6574 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 143.3683 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) 6.594 calculate D2E/DX2 analytically ! ! D9 D(20,1,13,14) -35.5684 calculate D2E/DX2 analytically ! ! D10 D(20,1,13,18) -172.3427 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 177.9687 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -1.8128 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -0.5736 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,12) 179.6449 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,6) -178.11 calculate D2E/DX2 analytically ! ! D16 D(1,2,7,8) 2.2616 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,6) 0.3461 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,8) -179.2823 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.4516 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,11) -179.7292 calculate D2E/DX2 analytically ! ! D21 D(12,3,4,5) -179.7697 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,11) 0.0495 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1044 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) 179.8197 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.924 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.1209 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) 179.8609 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) 179.955 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,9) -0.0633 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.0067 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 179.6242 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) -179.9883 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.3574 calculate D2E/DX2 analytically ! ! D35 D(1,13,14,15) 166.8988 calculate D2E/DX2 analytically ! ! D36 D(1,13,14,16) -74.5464 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,17) 45.8838 calculate D2E/DX2 analytically ! ! D38 D(18,13,14,15) -55.6504 calculate D2E/DX2 analytically ! ! D39 D(18,13,14,16) 62.9044 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,17) -176.6653 calculate D2E/DX2 analytically ! ! D41 D(19,13,14,15) 62.7862 calculate D2E/DX2 analytically ! ! D42 D(19,13,14,16) -178.6591 calculate D2E/DX2 analytically ! ! D43 D(19,13,14,17) -58.2288 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 -0.113171 -0.025837 0.027648 2 6 0 -0.076340 -0.011275 1.428571 3 6 0 1.206291 0.051607 2.058668 4 6 0 1.307673 0.111101 3.435715 5 6 0 0.138962 0.099650 4.212594 6 6 0 -1.135443 0.030964 3.617971 7 6 0 -1.250769 -0.024180 2.244094 8 1 0 -2.233621 -0.083195 1.789389 9 1 0 -2.022775 0.021319 4.242087 10 1 0 0.217777 0.143409 5.295256 11 1 0 2.279988 0.163215 3.913880 12 1 0 2.099892 0.055627 1.440880 13 6 0 -1.290028 -0.080948 -0.857021 14 6 0 -1.221678 0.716249 -2.144779 15 1 0 -2.033111 0.419581 -2.813767 16 1 0 -1.341316 1.781750 -1.912971 17 1 0 -0.269144 0.571862 -2.661976 18 1 0 -2.249469 -0.001084 -0.350746 19 35 0 -1.032947 -2.052151 -1.205174 20 1 0 0.841687 0.025707 -0.494530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401483 0.000000 3 C 2.423225 1.430426 0.000000 4 C 3.694926 2.441126 1.382056 0.000000 5 C 4.194412 2.794538 2.404349 1.403409 0.000000 6 C 3.733455 2.432479 2.813462 2.451215 1.407978 7 C 2.491338 1.429869 2.465212 2.825578 2.412816 8 H 2.757414 2.188429 3.453068 3.910104 3.396249 9 H 4.627128 3.421336 3.898090 3.427854 2.163357 10 H 5.280707 3.880938 3.385423 2.155646 1.086409 11 H 4.567905 3.429211 2.146414 1.084783 2.162698 12 H 2.627073 2.177296 1.086371 2.147104 3.395524 13 C 1.473319 2.588789 3.840628 5.021207 5.270259 14 C 2.549297 3.822292 4.899565 6.156763 6.530522 15 H 3.458064 4.691698 5.862572 7.093098 7.361386 16 H 2.922620 3.997625 5.025695 6.198117 6.522517 17 H 2.759646 4.136399 4.973133 6.315100 6.902843 18 H 2.169692 2.808659 4.213114 5.196454 5.151584 19 Br 2.543971 3.466538 4.482482 5.629921 5.946076 20 H 1.089532 2.131305 2.579230 3.958695 4.759864 6 7 8 9 10 6 C 0.000000 7 C 1.379812 0.000000 8 H 2.136058 1.084545 0.000000 9 H 1.084884 2.142438 2.463962 0.000000 10 H 2.158039 3.390325 4.283901 2.478739 0.000000 11 H 3.430776 3.910186 4.994682 4.317595 2.482198 12 H 3.899709 3.446514 4.349721 4.984409 4.290254 13 C 4.479060 3.101883 2.809601 5.152503 6.338322 14 C 5.803993 4.450987 4.140147 6.474314 7.599624 15 H 6.505697 5.137211 4.634872 7.067093 8.420156 16 H 5.805080 4.533295 4.240483 6.438031 7.554699 17 H 6.362451 5.038687 4.909472 7.144537 7.983621 18 H 4.122233 2.780491 2.141768 4.598479 6.163240 19 Br 5.254770 4.007189 3.779658 5.911995 6.974265 20 H 4.563084 3.446871 3.832188 5.535405 5.824495 11 12 13 14 15 11 H 0.000000 12 H 2.481882 0.000000 13 C 5.963735 4.097629 0.000000 14 C 7.019605 4.932159 1.516085 0.000000 15 H 7.995611 5.942744 2.152105 1.092695 0.000000 16 H 7.048808 5.105852 2.141799 1.096968 1.773560 17 H 7.064485 4.765738 2.173989 1.093463 1.777023 18 H 6.223344 4.704262 1.087759 2.188487 2.508036 19 Br 6.487534 4.610749 2.018154 2.929594 3.114059 20 H 4.639149 2.308633 2.164944 2.730868 3.714628 16 17 18 19 20 16 H 0.000000 17 H 1.781681 0.000000 18 H 2.538461 3.097053 0.000000 19 Br 3.910865 3.096952 2.533150 0.000000 20 H 3.140249 2.496007 3.094614 2.887344 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 0.170563 0.764177 0.444917 2 6 0 -1.145694 0.365293 0.175634 3 6 0 -2.068549 0.339276 1.268237 4 6 0 -3.390793 -0.004674 1.059801 5 6 0 -3.818977 -0.338172 -0.234415 6 6 0 -2.929608 -0.327554 -1.325888 7 6 0 -1.608007 0.018497 -1.132236 8 1 0 -0.924089 0.019782 -1.973955 9 1 0 -3.286332 -0.591834 -2.315775 10 1 0 -4.857516 -0.611533 -0.398710 11 1 0 -4.092049 -0.020318 1.887297 12 1 0 -1.717759 0.596819 2.263637 13 6 0 1.301758 0.881457 -0.491733 14 6 0 2.267881 2.027617 -0.264937 15 1 0 3.172399 1.879811 -0.859901 16 1 0 1.795095 2.963466 -0.587427 17 1 0 2.550379 2.118718 0.787468 18 1 0 1.048521 0.731643 -1.538942 19 35 0 2.092445 -0.871013 0.121950 20 1 0 0.404342 1.043410 1.471784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203466 0.4516130 0.4336974 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 715.4195197815 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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533918/Gau-26917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2920.41425757 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 185 NOA= 49 NOB= 49 NVA= 136 NVB= 136 **** Warning!!: The largest alpha MO coefficient is 0.19710858D+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=160163429. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.06D-14 1.59D-09 XBig12= 4.34D+02 1.35D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.06D-14 1.59D-09 XBig12= 4.60D+01 8.59D-01. 60 vectors produced by pass 2 Test12= 1.06D-14 1.59D-09 XBig12= 7.96D-01 1.11D-01. 60 vectors produced by pass 3 Test12= 1.06D-14 1.59D-09 XBig12= 3.01D-03 7.80D-03. 60 vectors produced by pass 4 Test12= 1.06D-14 1.59D-09 XBig12= 3.51D-06 2.31D-04. 39 vectors produced by pass 5 Test12= 1.06D-14 1.59D-09 XBig12= 2.95D-09 5.74D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.59D-09 XBig12= 1.97D-12 1.39D-07. 2 vectors produced by pass 7 Test12= 1.06D-14 1.59D-09 XBig12= 1.26D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 344 with 63 vectors. Isotropic polarizability for W= 0.000000 122.67 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.07565 -62.03756 -56.55845 -56.55461 -56.55394 Alpha occ. eigenvalues -- -10.44351 -10.42956 -10.39412 -10.38651 -10.38579 Alpha occ. eigenvalues -- -10.38520 -10.36741 -10.36587 -10.34256 -8.74861 Alpha occ. eigenvalues -- -6.70292 -6.69046 -6.68806 -2.81845 -2.81556 Alpha occ. eigenvalues -- -2.81363 -2.80371 -2.80362 -1.05380 -1.01632 Alpha occ. eigenvalues -- -0.95034 -0.93007 -0.89344 -0.86101 -0.79777 Alpha occ. eigenvalues -- -0.77990 -0.74401 -0.70195 -0.65616 -0.64667 Alpha occ. eigenvalues -- -0.61479 -0.60237 -0.59743 -0.59345 -0.57090 Alpha occ. eigenvalues -- -0.55133 -0.53989 -0.53026 -0.51925 -0.51172 Alpha occ. eigenvalues -- -0.46891 -0.44159 -0.43296 -0.43145 Alpha virt. eigenvalues -- -0.29623 -0.18220 -0.17467 -0.13876 -0.06642 Alpha virt. eigenvalues -- -0.06169 -0.04093 -0.01517 -0.00885 0.00461 Alpha virt. eigenvalues -- 0.01286 0.02041 0.02236 0.03787 0.05415 Alpha virt. eigenvalues -- 0.07144 0.08242 0.10264 0.13398 0.13631 Alpha virt. eigenvalues -- 0.15435 0.18021 0.22495 0.25880 0.27267 Alpha virt. eigenvalues -- 0.27624 0.29226 0.30817 0.32234 0.33500 Alpha virt. eigenvalues -- 0.34026 0.34953 0.35896 0.36483 0.37651 Alpha virt. eigenvalues -- 0.38763 0.39953 0.41286 0.41970 0.42706 Alpha virt. eigenvalues -- 0.43799 0.44757 0.45063 0.46402 0.48911 Alpha virt. eigenvalues -- 0.50265 0.54016 0.56356 0.59188 0.60444 Alpha virt. eigenvalues -- 0.61594 0.64219 0.66469 0.66998 0.68210 Alpha virt. eigenvalues -- 0.68569 0.70366 0.73782 0.74751 0.75273 Alpha virt. eigenvalues -- 0.77339 0.77587 0.79623 0.79904 0.81430 Alpha virt. eigenvalues -- 0.84801 0.87660 0.89762 0.94722 0.97636 Alpha virt. eigenvalues -- 1.01355 1.02980 1.06093 1.07414 1.14529 Alpha virt. eigenvalues -- 1.18605 1.21097 1.25178 1.26425 1.27738 Alpha virt. eigenvalues -- 1.30355 1.31362 1.32111 1.33928 1.38767 Alpha virt. eigenvalues -- 1.45991 1.47800 1.57694 1.61119 1.63761 Alpha virt. eigenvalues -- 1.69178 1.71747 1.73089 1.75243 1.75546 Alpha virt. eigenvalues -- 1.77800 1.80081 1.84264 1.86639 1.89670 Alpha virt. eigenvalues -- 1.91003 1.95233 1.97750 1.98238 2.02129 Alpha virt. eigenvalues -- 2.04561 2.09228 2.10928 2.13415 2.15806 Alpha virt. eigenvalues -- 2.17768 2.29047 2.30394 2.37646 2.41862 Alpha virt. eigenvalues -- 2.44293 2.45585 2.47583 2.55964 2.56779 Alpha virt. eigenvalues -- 2.57450 2.67470 2.74798 2.96028 3.21814 Alpha virt. eigenvalues -- 3.89510 3.92413 3.94115 4.00513 4.06791 Alpha virt. eigenvalues -- 4.14273 4.21934 4.29163 4.53101 8.46531 Alpha virt. eigenvalues -- 73.05104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.182433 0.446906 -0.035801 0.006644 0.000294 0.007244 2 C 0.446906 4.635933 0.461518 -0.020287 -0.028793 -0.017500 3 C -0.035801 0.461518 4.972036 0.525413 -0.032712 -0.039127 4 C 0.006644 -0.020287 0.525413 4.851700 0.520687 -0.028282 5 C 0.000294 -0.028793 -0.032712 0.520687 4.840933 0.515325 6 C 0.007244 -0.017500 -0.039127 -0.028282 0.515325 4.843912 7 C -0.059096 0.485533 -0.053596 -0.036700 -0.035094 0.537796 8 H -0.010579 -0.040836 0.004473 0.000087 0.004268 -0.032767 9 H -0.000191 0.002958 0.000600 0.003655 -0.034622 0.365916 10 H 0.000000 0.000476 0.004357 -0.035877 0.363905 -0.036050 11 H -0.000166 0.002997 -0.031952 0.366037 -0.034726 0.003702 12 H -0.006739 -0.046115 0.363385 -0.032518 0.004191 0.000144 13 C 0.316729 -0.025323 0.005264 -0.000228 0.000005 0.000258 14 C -0.034219 0.002742 -0.000146 0.000002 0.000000 -0.000004 15 H 0.004027 -0.000112 0.000002 -0.000000 -0.000000 0.000000 16 H -0.002915 -0.000168 0.000001 0.000000 -0.000000 -0.000000 17 H -0.005366 0.000373 -0.000008 -0.000000 0.000000 0.000000 18 H -0.045107 -0.003795 0.000084 0.000002 -0.000001 0.000126 19 Br -0.006014 -0.012266 -0.001581 0.000030 0.000015 -0.000061 20 H 0.353390 -0.028640 -0.006108 0.000307 0.000002 -0.000125 7 8 9 10 11 12 1 C -0.059096 -0.010579 -0.000191 0.000000 -0.000166 -0.006739 2 C 0.485533 -0.040836 0.002958 0.000476 0.002997 -0.046115 3 C -0.053596 0.004473 0.000600 0.004357 -0.031952 0.363385 4 C -0.036700 0.000087 0.003655 -0.035877 0.366037 -0.032518 5 C -0.035094 0.004268 -0.034622 0.363905 -0.034726 0.004191 6 C 0.537796 -0.032767 0.365916 -0.036050 0.003702 0.000144 7 C 4.959313 0.358399 -0.032577 0.004486 0.000512 0.004144 8 H 0.358399 0.520802 -0.004210 -0.000136 0.000012 -0.000103 9 H -0.032577 -0.004210 0.496409 -0.004193 -0.000118 0.000012 10 H 0.004486 -0.000136 -0.004193 0.492791 -0.004186 -0.000134 11 H 0.000512 0.000012 -0.000118 -0.004186 0.494442 -0.004174 12 H 0.004144 -0.000103 0.000012 -0.000134 -0.004174 0.509644 13 C -0.007689 0.003874 0.000002 -0.000000 0.000002 0.000197 14 C 0.000131 -0.000019 -0.000000 -0.000000 -0.000000 -0.000004 15 H 0.000001 0.000005 0.000000 -0.000000 0.000000 0.000000 16 H 0.000012 -0.000012 0.000000 -0.000000 -0.000000 -0.000001 17 H 0.000002 0.000003 0.000000 0.000000 -0.000000 0.000002 18 H 0.002808 0.004767 0.000004 -0.000000 0.000000 0.000003 19 Br -0.000610 0.000030 -0.000001 -0.000000 -0.000000 -0.000035 20 H 0.004677 -0.000028 0.000002 -0.000000 -0.000012 0.006150 13 14 15 16 17 18 1 C 0.316729 -0.034219 0.004027 -0.002915 -0.005366 -0.045107 2 C -0.025323 0.002742 -0.000112 -0.000168 0.000373 -0.003795 3 C 0.005264 -0.000146 0.000002 0.000001 -0.000008 0.000084 4 C -0.000228 0.000002 -0.000000 0.000000 -0.000000 0.000002 5 C 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000001 6 C 0.000258 -0.000004 0.000000 -0.000000 0.000000 0.000126 7 C -0.007689 0.000131 0.000001 0.000012 0.000002 0.002808 8 H 0.003874 -0.000019 0.000005 -0.000012 0.000003 0.004767 9 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000004 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000197 -0.000004 0.000000 -0.000001 0.000002 0.000003 13 C 5.095494 0.334849 -0.026049 -0.026394 -0.035774 0.373045 14 C 0.334849 5.124441 0.375927 0.361217 0.380156 -0.034117 15 H -0.026049 0.375927 0.477467 -0.021875 -0.022921 -0.002611 16 H -0.026394 0.361217 -0.021875 0.506182 -0.023342 -0.001237 17 H -0.035774 0.380156 -0.022921 -0.023342 0.500095 0.003846 18 H 0.373045 -0.034117 -0.002611 -0.001237 0.003846 0.499458 19 Br 0.221869 -0.049102 -0.002160 0.004044 -0.000042 -0.032811 20 H -0.045634 -0.002487 -0.000001 0.000023 0.004290 0.003822 19 20 1 C -0.006014 0.353390 2 C -0.012266 -0.028640 3 C -0.001581 -0.006108 4 C 0.000030 0.000307 5 C 0.000015 0.000002 6 C -0.000061 -0.000125 7 C -0.000610 0.004677 8 H 0.000030 -0.000028 9 H -0.000001 0.000002 10 H -0.000000 -0.000000 11 H -0.000000 -0.000012 12 H -0.000035 0.006150 13 C 0.221869 -0.045634 14 C -0.049102 -0.002487 15 H -0.002160 -0.000001 16 H 0.004044 0.000023 17 H -0.000042 0.004290 18 H -0.032811 0.003822 19 Br 34.826822 -0.001491 20 H -0.001491 0.476501 Mulliken charges: 1 1 C -0.111475 2 C 0.184399 3 C -0.136104 4 C -0.120672 5 C -0.083678 6 C -0.120508 7 C -0.132453 8 H 0.191970 9 H 0.206351 10 H 0.214560 11 H 0.207629 12 H 0.201950 13 C -0.184497 14 C -0.459366 15 H 0.218301 16 H 0.204465 17 H 0.198685 18 H 0.231715 19 Br 0.053365 20 H 0.235361 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123886 2 C 0.184399 3 C 0.065846 4 C 0.086958 5 C 0.130882 6 C 0.085844 7 C 0.059517 13 C 0.047218 14 C 0.162085 19 Br 0.053365 APT charges: 1 1 C 0.863539 2 C -0.598761 3 C 0.275519 4 C -0.227416 5 C 0.285385 6 C -0.245393 7 C 0.192158 8 H 0.066093 9 H 0.077280 10 H 0.084981 11 H 0.079295 12 H 0.070667 13 C 0.216516 14 C 0.013257 15 H 0.048327 16 H 0.031901 17 H 0.037221 18 H 0.004746 19 Br -0.332740 20 H 0.057425 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.920964 2 C -0.598761 3 C 0.346186 4 C -0.148121 5 C 0.370366 6 C -0.168113 7 C 0.258252 13 C 0.221262 14 C 0.130706 19 Br -0.332740 Electronic spatial extent (au): = 2515.8340 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2701 Y= 2.4388 Z= -0.2634 Tot= 4.9246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9938 YY= -64.3560 ZZ= -57.4337 XY= 6.3576 XZ= -1.1622 YZ= 1.3421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.6007 YY= -12.7615 ZZ= -5.8392 XY= 6.3576 XZ= -1.1622 YZ= 1.3421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.0948 YYY= -19.0710 ZZZ= 3.0066 XYY= 40.1648 XXY= -17.4288 XXZ= -0.8668 XZZ= 2.7363 YZZ= -5.4075 YYZ= 1.3877 XYZ= -7.8417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1720.2301 YYYY= -377.2321 ZZZZ= -302.6668 XXXY= 26.4556 XXXZ= -4.3869 YYYX= -43.3527 YYYZ= -10.0542 ZZZX= 5.0413 ZZZY= 9.3295 XXYY= -428.1061 XXZZ= -368.5994 YYZZ= -124.5937 XXYZ= 7.5507 YYXZ= 4.3619 ZZXY= -8.5938 N-N= 7.154195197815D+02 E-N=-8.353943948079D+03 KE= 2.901243763892D+03 Exact polarizability: 195.355 7.356 75.899 0.453 5.064 96.770 Approx polarizability: 335.904 -0.331 127.876 8.571 10.584 168.216 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 --- -1.1595 -0.0129 -0.0088 0.0074 3.3736 5.0945 Low frequencies --- 49.5456 58.8646 132.4430 Diagonal vibrational polarizability: 149.3961677 8.0077873 8.5270414 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 -- 49.5408 58.8623 132.4430 Red. masses -- 5.5284 4.6144 5.6018 Frc consts -- 0.0080 0.0094 0.0579 IR Inten -- 3.8001 4.7001 28.1662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 -0.03 -0.04 -0.08 0.07 -0.09 0.12 -0.02 2 6 -0.06 -0.08 -0.02 -0.03 -0.08 0.05 -0.12 0.27 -0.05 3 6 -0.02 -0.14 0.01 -0.10 0.12 0.00 -0.13 0.22 -0.03 4 6 -0.05 -0.03 0.01 -0.13 0.24 -0.05 -0.06 -0.04 0.02 5 6 -0.12 0.15 -0.01 -0.07 0.12 -0.03 -0.02 -0.23 0.05 6 6 -0.16 0.22 -0.04 0.00 -0.12 0.03 -0.06 -0.05 0.01 7 6 -0.12 0.10 -0.05 0.02 -0.21 0.06 -0.12 0.21 -0.04 8 1 -0.16 0.16 -0.07 0.08 -0.40 0.11 -0.15 0.33 -0.06 9 1 -0.21 0.37 -0.06 0.04 -0.23 0.04 -0.04 -0.15 0.03 10 1 -0.15 0.25 -0.01 -0.09 0.21 -0.07 0.05 -0.50 0.09 11 1 -0.02 -0.09 0.04 -0.18 0.42 -0.09 -0.04 -0.13 0.03 12 1 0.03 -0.27 0.02 -0.14 0.20 -0.01 -0.15 0.33 -0.05 13 6 -0.05 -0.12 -0.05 -0.04 -0.02 0.08 -0.01 -0.07 0.05 14 6 -0.16 -0.01 -0.15 -0.10 0.03 0.14 0.01 -0.08 0.08 15 1 -0.15 0.03 -0.14 -0.10 0.12 0.12 0.03 -0.10 0.12 16 1 -0.25 -0.08 -0.22 -0.16 0.02 0.22 0.05 -0.06 0.08 17 1 -0.16 0.11 -0.16 -0.09 -0.03 0.14 -0.02 -0.10 0.09 18 1 -0.05 -0.22 -0.03 -0.04 0.05 0.07 0.03 -0.06 0.04 19 35 0.13 0.00 0.06 0.09 -0.00 -0.06 0.10 -0.05 -0.02 20 1 -0.01 -0.16 -0.03 -0.06 -0.09 0.08 -0.09 0.07 -0.00 4 5 6 A A A Frequencies -- 153.9811 229.5269 246.1391 Red. masses -- 3.5421 3.0565 1.0308 Frc consts -- 0.0495 0.0949 0.0368 IR Inten -- 3.1655 1.5957 0.1220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.17 -0.05 0.05 0.02 0.00 -0.01 -0.01 2 6 0.00 -0.05 -0.17 -0.04 -0.04 0.04 0.00 0.00 -0.02 3 6 0.10 -0.01 -0.08 -0.07 -0.07 0.02 0.01 0.01 -0.01 4 6 0.07 0.03 0.06 -0.08 -0.04 -0.01 0.01 0.00 -0.00 5 6 -0.06 0.02 0.11 -0.09 0.03 -0.03 -0.00 -0.01 0.01 6 6 -0.16 -0.04 0.03 -0.05 -0.01 0.00 -0.01 -0.00 -0.00 7 6 -0.12 -0.07 -0.12 -0.04 -0.06 0.04 -0.01 0.00 -0.02 8 1 -0.19 -0.11 -0.18 -0.03 -0.09 0.05 -0.02 0.00 -0.02 9 1 -0.26 -0.05 0.07 -0.03 0.02 -0.01 -0.02 -0.00 0.00 10 1 -0.09 0.06 0.21 -0.10 0.10 -0.06 -0.00 -0.01 0.02 11 1 0.15 0.08 0.13 -0.09 -0.05 -0.02 0.02 0.01 0.01 12 1 0.20 0.00 -0.12 -0.10 -0.10 0.04 0.02 0.01 -0.02 13 6 0.09 0.04 -0.06 -0.02 0.00 0.01 0.00 -0.00 -0.01 14 6 0.06 0.01 0.22 0.25 -0.21 -0.02 0.00 -0.01 -0.00 15 1 0.19 0.04 0.39 0.18 -0.48 -0.07 -0.24 0.27 -0.44 16 1 0.15 0.04 0.19 0.52 -0.06 0.01 -0.20 0.08 0.54 17 1 -0.15 -0.08 0.28 0.35 -0.31 -0.04 0.44 -0.37 -0.09 18 1 0.23 0.09 -0.10 -0.05 0.04 0.02 -0.01 0.00 -0.01 19 35 -0.00 0.02 0.02 0.02 0.06 -0.01 -0.00 0.00 0.01 20 1 -0.06 -0.04 -0.16 -0.06 0.10 0.01 -0.00 -0.01 -0.01 7 8 9 A A A Frequencies -- 330.7053 355.4691 398.4947 Red. masses -- 3.7898 3.4073 2.9294 Frc consts -- 0.2442 0.2537 0.2741 IR Inten -- 34.4886 15.5142 8.6811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.30 -0.04 0.06 -0.09 0.09 0.04 -0.10 0.05 2 6 -0.02 0.06 -0.01 0.01 -0.04 -0.03 0.03 -0.08 0.00 3 6 -0.02 -0.04 0.00 -0.02 -0.07 -0.05 -0.05 0.20 -0.06 4 6 0.00 -0.15 0.03 -0.08 0.10 -0.04 0.02 -0.11 0.01 5 6 -0.07 0.12 -0.02 -0.09 -0.07 0.01 -0.01 -0.10 0.02 6 6 -0.04 0.02 -0.00 -0.07 -0.08 0.03 -0.08 0.22 -0.03 7 6 0.01 -0.16 0.02 -0.09 0.08 -0.03 0.02 -0.14 0.02 8 1 0.04 -0.30 0.05 -0.16 0.19 -0.09 0.06 -0.39 0.05 9 1 -0.05 0.05 -0.01 -0.06 -0.14 0.03 -0.12 0.43 -0.07 10 1 -0.12 0.33 -0.06 -0.08 -0.15 0.04 0.03 -0.26 0.05 11 1 0.03 -0.27 0.05 -0.06 0.22 -0.03 0.06 -0.20 0.04 12 1 -0.03 -0.03 0.00 -0.02 -0.15 -0.03 -0.13 0.52 -0.11 13 6 0.04 0.10 0.05 0.09 0.16 0.13 0.03 0.02 0.05 14 6 0.03 0.15 -0.02 0.16 0.19 -0.10 0.04 0.04 -0.02 15 1 -0.01 0.20 -0.10 0.05 0.07 -0.23 0.01 -0.01 -0.05 16 1 -0.06 0.12 -0.00 0.12 0.13 -0.22 0.03 0.01 -0.07 17 1 0.10 0.20 -0.05 0.32 0.39 -0.17 0.08 0.11 -0.04 18 1 0.09 0.05 0.05 0.05 0.14 0.14 -0.00 0.03 0.05 19 35 0.03 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.01 -0.00 20 1 -0.19 0.55 -0.08 -0.00 -0.31 0.17 -0.00 -0.10 0.06 10 11 12 A A A Frequencies -- 421.3308 474.5394 541.4040 Red. masses -- 3.7905 3.0649 3.8142 Frc consts -- 0.3965 0.4066 0.6587 IR Inten -- 30.1269 22.4545 13.2797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.18 0.09 -0.16 0.02 -0.04 -0.11 -0.02 2 6 -0.00 0.03 -0.15 -0.04 0.24 -0.03 -0.07 0.04 -0.01 3 6 0.11 0.01 -0.10 -0.03 0.05 -0.02 0.00 0.05 0.04 4 6 0.12 0.00 0.05 0.02 -0.17 0.01 0.04 -0.03 0.03 5 6 0.07 0.07 0.06 -0.08 0.15 -0.04 0.07 0.05 -0.00 6 6 0.00 -0.03 -0.02 0.00 -0.10 0.03 0.03 -0.01 -0.03 7 6 0.02 -0.04 -0.17 -0.01 -0.01 0.03 0.01 0.00 -0.02 8 1 -0.01 -0.10 -0.20 0.04 -0.27 0.07 0.08 -0.14 0.04 9 1 -0.11 -0.09 0.04 0.08 -0.32 0.06 0.02 -0.10 -0.00 10 1 0.05 0.14 0.11 -0.13 0.36 -0.08 0.07 0.06 0.00 11 1 0.18 -0.02 0.10 0.08 -0.39 0.06 0.01 -0.12 0.01 12 1 0.24 0.00 -0.15 -0.05 -0.01 0.00 0.04 0.08 0.01 13 6 -0.13 -0.04 0.25 0.09 -0.07 0.01 -0.27 0.31 -0.16 14 6 -0.05 -0.09 -0.03 0.02 0.01 -0.01 0.01 0.03 -0.01 15 1 -0.15 -0.31 -0.13 0.02 0.07 -0.02 -0.01 -0.25 0.03 16 1 0.00 -0.11 -0.17 -0.07 -0.04 -0.03 0.40 0.26 0.09 17 1 0.11 0.10 -0.09 0.02 0.07 -0.01 -0.00 -0.22 0.02 18 1 -0.28 -0.02 0.29 0.07 -0.02 0.00 -0.28 0.30 -0.15 19 35 -0.00 0.01 -0.01 -0.01 0.02 -0.00 0.03 -0.04 0.03 20 1 -0.29 -0.07 0.25 0.20 -0.49 0.09 0.08 -0.39 0.03 13 14 15 A A A Frequencies -- 608.0531 616.6494 658.5888 Red. masses -- 4.8812 6.4859 1.7688 Frc consts -- 1.0633 1.4531 0.4520 IR Inten -- 16.1168 1.3379 32.6721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.11 -0.17 -0.00 0.02 0.03 -0.00 -0.01 0.00 2 6 -0.23 -0.06 -0.01 -0.03 0.02 0.14 0.03 -0.14 0.02 3 6 -0.08 0.02 0.21 0.19 0.08 0.23 -0.02 0.09 -0.02 4 6 -0.05 0.02 0.16 0.30 0.04 -0.19 0.03 -0.12 0.02 5 6 0.24 0.06 0.02 0.03 -0.02 -0.15 -0.01 0.05 -0.01 6 6 0.07 -0.01 -0.13 -0.21 -0.10 -0.28 0.03 -0.12 0.02 7 6 0.02 -0.01 -0.09 -0.27 -0.04 0.15 -0.02 0.07 -0.01 8 1 0.21 0.06 0.06 -0.13 0.02 0.26 -0.13 0.53 -0.10 9 1 -0.09 -0.03 -0.06 -0.07 -0.08 -0.34 -0.03 0.16 -0.03 10 1 0.25 0.06 -0.01 -0.05 0.04 0.26 -0.12 0.52 -0.10 11 1 -0.24 -0.06 0.00 0.18 0.00 -0.29 -0.03 0.14 -0.02 12 1 0.07 0.05 0.15 0.04 0.07 0.28 -0.12 0.50 -0.09 13 6 0.12 -0.07 0.08 -0.00 -0.01 0.06 -0.01 0.01 0.00 14 6 0.10 0.09 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.06 -0.14 -0.03 -0.03 -0.03 -0.00 -0.01 -0.00 16 1 -0.01 0.00 -0.09 -0.02 -0.02 -0.03 0.02 0.01 0.00 17 1 0.25 0.25 -0.07 0.04 0.05 -0.01 0.01 -0.00 -0.00 18 1 0.37 -0.05 0.02 -0.02 -0.01 0.06 0.00 -0.02 0.00 19 35 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.23 -0.23 -0.13 0.01 0.02 0.02 -0.03 0.09 -0.02 16 17 18 A A A Frequencies -- 787.7570 835.7191 837.4515 Red. masses -- 1.6700 3.4986 1.3126 Frc consts -- 0.6106 1.4397 0.5424 IR Inten -- 31.9598 0.9090 3.2281 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.16 0.06 0.20 -0.00 -0.04 -0.01 2 6 -0.03 0.15 -0.03 0.07 0.02 0.02 -0.01 0.02 -0.01 3 6 0.02 -0.09 0.02 -0.08 0.02 0.08 -0.01 0.09 -0.02 4 6 -0.00 0.00 0.00 -0.12 0.00 0.13 -0.00 0.05 -0.02 5 6 0.02 -0.10 0.02 0.10 0.03 0.03 -0.01 0.01 -0.00 6 6 -0.00 0.01 -0.00 -0.09 -0.07 -0.19 0.02 -0.04 0.02 7 6 0.03 -0.12 0.02 -0.03 -0.06 -0.19 0.03 -0.10 0.03 8 1 -0.05 0.22 -0.05 -0.09 0.05 -0.25 -0.12 0.53 -0.08 9 1 -0.13 0.55 -0.10 -0.34 -0.03 -0.11 -0.06 0.38 -0.06 10 1 -0.08 0.36 -0.06 0.09 0.03 0.06 0.00 -0.03 0.00 11 1 -0.13 0.54 -0.10 -0.23 -0.15 0.04 0.12 -0.43 0.07 12 1 -0.05 0.20 -0.03 -0.03 -0.11 0.10 0.13 -0.52 0.08 13 6 -0.00 -0.00 -0.01 0.03 -0.01 -0.10 -0.01 0.01 0.01 14 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.04 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.20 0.26 0.18 -0.02 -0.04 -0.01 16 1 -0.00 0.00 0.00 -0.04 0.03 0.13 0.04 0.02 -0.01 17 1 -0.01 -0.01 0.00 -0.26 -0.20 0.06 0.03 0.01 -0.00 18 1 -0.01 0.01 -0.00 -0.26 -0.04 -0.02 0.02 -0.02 0.00 19 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.08 -0.23 0.05 0.24 0.20 0.15 -0.05 0.10 -0.04 19 20 21 A A A Frequencies -- 941.6108 952.6121 979.7113 Red. masses -- 2.0115 1.3474 1.3528 Frc consts -- 1.0508 0.7204 0.7650 IR Inten -- 10.1108 39.4311 4.4266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.08 0.05 -0.14 0.01 0.03 -0.05 -0.00 2 6 -0.06 -0.01 -0.00 -0.02 0.05 -0.01 -0.00 0.05 -0.01 3 6 0.01 -0.01 -0.05 -0.01 0.02 -0.01 0.01 -0.06 0.02 4 6 0.05 0.00 -0.04 0.00 -0.03 0.01 -0.00 -0.02 0.01 5 6 0.01 0.00 0.01 0.02 -0.04 0.01 -0.02 0.07 -0.01 6 6 0.02 0.02 0.04 -0.00 0.00 -0.01 -0.02 0.06 -0.02 7 6 -0.00 0.00 0.03 -0.01 0.04 -0.00 0.02 -0.10 0.01 8 1 -0.01 0.01 0.03 0.05 -0.21 0.05 -0.14 0.55 -0.12 9 1 0.06 -0.02 0.04 -0.00 -0.01 -0.00 0.09 -0.44 0.08 10 1 0.01 -0.01 0.03 -0.04 0.22 -0.04 0.09 -0.39 0.07 11 1 0.09 0.04 -0.02 -0.08 0.27 -0.05 -0.03 0.05 -0.01 12 1 0.02 0.02 -0.06 0.06 -0.22 0.03 -0.10 0.39 -0.06 13 6 -0.03 -0.14 -0.06 -0.02 0.01 0.01 -0.01 0.01 0.01 14 6 0.10 0.15 -0.06 -0.01 0.03 0.01 -0.02 0.02 0.01 15 1 0.33 0.27 0.26 -0.05 -0.12 -0.02 -0.05 -0.11 -0.01 16 1 0.26 0.33 0.26 0.11 0.08 -0.01 0.09 0.07 -0.00 17 1 -0.20 -0.29 0.07 0.08 0.00 -0.01 0.05 -0.02 -0.01 18 1 -0.22 -0.43 0.03 0.01 -0.06 0.02 0.05 -0.09 0.01 19 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.16 -0.01 0.10 -0.18 0.79 -0.19 -0.02 0.23 -0.07 22 23 24 A A A Frequencies -- 1004.5494 1006.5365 1028.6012 Red. masses -- 1.3985 4.8498 1.5352 Frc consts -- 0.8315 2.8949 0.9570 IR Inten -- 2.7031 17.6993 9.4150 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.01 -0.01 -0.02 -0.04 -0.05 0.05 2 6 -0.00 0.03 -0.00 0.01 -0.00 0.00 -0.06 0.01 -0.01 3 6 0.02 -0.11 0.01 0.08 0.08 0.33 0.00 -0.01 0.04 4 6 -0.03 0.09 -0.01 0.04 0.00 -0.07 0.04 -0.01 -0.08 5 6 0.00 0.03 -0.00 -0.29 -0.09 -0.05 0.01 0.02 -0.00 6 6 0.02 -0.09 0.01 0.02 0.01 0.08 0.01 0.01 0.09 7 6 -0.02 0.05 -0.00 0.19 0.01 -0.28 0.01 -0.01 -0.04 8 1 0.05 -0.21 0.05 0.08 -0.16 -0.39 -0.06 0.03 -0.09 9 1 -0.12 0.46 -0.09 -0.03 0.08 0.08 -0.08 0.04 0.11 10 1 0.04 -0.13 0.03 -0.31 -0.03 -0.07 0.04 -0.11 0.03 11 1 0.12 -0.51 0.10 0.00 -0.06 -0.09 -0.02 -0.01 -0.14 12 1 -0.13 0.53 -0.10 -0.03 0.03 0.40 -0.09 0.08 0.05 13 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.00 0.04 -0.05 14 6 -0.01 0.02 0.00 -0.02 0.05 -0.00 0.09 -0.08 -0.00 15 1 -0.03 -0.07 -0.00 -0.04 -0.17 0.02 0.17 0.45 -0.01 16 1 0.07 0.06 -0.00 0.22 0.18 0.04 -0.43 -0.34 -0.05 17 1 0.04 -0.02 -0.00 0.06 -0.10 -0.01 -0.13 0.21 0.03 18 1 0.01 -0.05 0.01 0.07 -0.19 0.03 -0.19 0.38 -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 0.22 -0.06 0.07 -0.02 -0.04 -0.19 0.23 0.00 25 26 27 A A A Frequencies -- 1042.4480 1043.6524 1089.1134 Red. masses -- 1.5382 1.8194 1.9175 Frc consts -- 0.9849 1.1676 1.3401 IR Inten -- 1.8442 0.4487 7.9754 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.03 0.03 -0.02 -0.00 -0.03 -0.00 2 6 0.01 -0.01 0.00 0.03 -0.00 0.00 -0.02 -0.00 -0.03 3 6 -0.02 -0.02 0.01 -0.06 0.01 0.01 0.01 0.01 0.02 4 6 -0.01 0.07 -0.08 0.03 -0.07 -0.11 -0.00 -0.00 0.00 5 6 0.10 -0.10 0.03 0.12 0.10 0.00 -0.00 -0.00 -0.01 6 6 -0.03 0.09 0.06 -0.02 -0.03 0.13 0.01 0.00 0.02 7 6 -0.02 -0.02 -0.01 -0.05 -0.00 -0.03 -0.01 0.00 0.02 8 1 -0.15 0.04 -0.12 -0.21 -0.18 -0.16 0.02 -0.02 0.04 9 1 -0.06 -0.40 0.21 -0.34 0.23 0.19 0.05 0.03 -0.00 10 1 -0.06 0.63 -0.11 0.24 -0.32 0.06 0.01 -0.01 -0.06 11 1 -0.00 -0.48 -0.10 -0.26 0.18 -0.36 -0.04 -0.01 -0.02 12 1 -0.17 0.09 0.04 -0.23 -0.17 0.12 0.04 0.02 0.01 13 6 0.00 0.00 0.01 0.01 -0.01 0.02 0.09 0.19 0.09 14 6 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.05 -0.10 -0.12 15 1 -0.03 -0.06 -0.01 -0.09 -0.20 -0.01 0.16 0.14 0.15 16 1 0.04 0.03 -0.00 0.16 0.12 0.00 -0.10 -0.02 0.20 17 1 0.02 -0.02 -0.00 0.07 -0.07 -0.01 -0.44 -0.41 0.02 18 1 0.02 -0.04 0.01 0.07 -0.13 0.02 0.32 -0.49 0.14 19 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 0.03 -0.01 -0.00 0.09 -0.09 -0.00 -0.23 -0.01 0.05 28 29 30 A A A Frequencies -- 1118.8034 1167.8078 1193.6866 Red. masses -- 1.6868 1.3746 1.9375 Frc consts -- 1.2440 1.1045 1.6266 IR Inten -- 5.8754 13.9901 16.7128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.06 -0.01 -0.01 -0.01 -0.06 0.01 0.17 2 6 -0.06 0.00 0.08 -0.01 -0.00 -0.01 -0.09 -0.02 0.01 3 6 -0.07 -0.03 -0.07 -0.02 -0.01 0.00 0.06 0.01 -0.00 4 6 0.07 0.00 -0.07 0.02 0.00 -0.01 0.00 0.00 0.01 5 6 -0.02 0.01 0.09 -0.01 0.00 0.01 0.00 -0.01 -0.06 6 6 -0.02 -0.01 -0.05 0.00 0.00 -0.00 -0.00 0.01 0.05 7 6 0.09 0.01 -0.05 0.02 0.00 0.01 -0.04 -0.01 -0.01 8 1 0.38 0.11 0.18 0.09 0.07 0.07 -0.04 -0.01 -0.01 9 1 -0.26 -0.05 0.04 0.00 -0.01 -0.00 -0.09 -0.00 0.10 10 1 -0.10 0.07 0.49 -0.03 0.01 0.11 0.08 -0.06 -0.48 11 1 0.26 0.08 0.08 0.03 0.01 0.00 0.01 0.00 0.01 12 1 -0.35 -0.08 0.03 -0.10 -0.01 0.03 0.45 0.09 -0.16 13 6 0.03 0.03 -0.04 0.14 -0.03 0.02 0.10 0.01 -0.12 14 6 -0.02 -0.02 0.01 -0.08 0.01 -0.06 -0.06 -0.01 0.02 15 1 -0.05 -0.06 -0.04 0.00 -0.17 0.11 -0.13 -0.17 -0.05 16 1 0.01 -0.02 -0.03 0.20 0.19 0.06 0.12 0.05 -0.09 17 1 0.04 0.02 -0.01 -0.09 -0.33 -0.03 0.14 -0.01 -0.04 18 1 0.40 -0.11 -0.11 -0.33 0.71 0.01 0.48 0.13 -0.24 19 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.13 0.03 0.02 -0.25 0.00 0.05 0.06 0.06 0.14 31 32 33 A A A Frequencies -- 1210.5565 1227.1113 1298.0888 Red. masses -- 1.1206 1.1798 1.5319 Frc consts -- 0.9676 1.0467 1.5209 IR Inten -- 3.5629 30.3806 40.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.03 -0.01 0.03 0.03 0.01 -0.04 2 6 -0.01 -0.01 -0.03 0.01 0.00 -0.00 -0.13 -0.02 0.10 3 6 0.02 0.00 0.00 -0.05 -0.01 0.01 -0.02 -0.01 -0.03 4 6 -0.03 -0.01 -0.03 0.04 0.01 0.02 0.01 -0.00 -0.04 5 6 -0.01 0.01 0.05 0.01 0.00 0.00 0.01 0.00 0.01 6 6 0.03 0.01 -0.01 0.05 0.01 -0.01 0.04 0.01 0.01 7 6 -0.00 0.00 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 -0.05 8 1 -0.08 -0.03 -0.05 -0.42 -0.16 -0.32 -0.19 -0.08 -0.18 9 1 0.39 0.06 -0.15 0.51 0.09 -0.19 0.12 0.02 -0.02 10 1 -0.11 0.08 0.58 0.00 0.01 0.05 0.00 0.01 0.04 11 1 -0.43 -0.17 -0.37 0.29 0.11 0.24 0.18 0.06 0.11 12 1 0.28 0.05 -0.10 -0.39 -0.07 0.15 0.31 0.04 -0.17 13 6 0.02 0.00 -0.03 0.03 0.01 -0.04 0.00 0.00 0.09 14 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.04 15 1 -0.03 -0.03 -0.02 -0.04 -0.04 -0.03 0.08 0.02 0.08 16 1 0.02 0.00 -0.03 0.02 -0.00 -0.04 -0.02 0.03 0.09 17 1 0.04 0.01 -0.01 0.04 0.02 -0.01 -0.10 -0.09 -0.00 18 1 0.09 -0.01 -0.04 0.12 -0.02 -0.06 -0.11 0.15 0.10 19 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 0.01 0.03 -0.10 0.00 0.05 0.73 0.13 -0.23 34 35 36 A A A Frequencies -- 1355.7608 1377.3417 1414.0091 Red. masses -- 1.4735 1.4656 4.6541 Frc consts -- 1.5958 1.6381 5.4826 IR Inten -- 79.0502 64.6239 31.7943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.01 -0.05 -0.03 -0.03 -0.04 -0.03 -0.05 2 6 0.10 0.03 0.00 0.07 0.04 0.13 0.01 0.05 0.25 3 6 0.03 0.01 -0.01 -0.02 -0.01 -0.01 0.25 0.04 -0.10 4 6 -0.01 0.00 0.02 -0.03 -0.01 -0.01 -0.14 -0.05 -0.10 5 6 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.06 0.03 0.25 6 6 -0.01 -0.00 -0.01 0.02 -0.01 -0.05 0.17 0.02 -0.10 7 6 -0.01 -0.00 -0.00 0.07 0.02 0.04 -0.15 -0.06 -0.12 8 1 -0.03 -0.00 -0.01 -0.43 -0.17 -0.38 0.05 0.02 0.05 9 1 0.02 0.00 -0.03 -0.42 -0.08 0.12 -0.06 -0.01 -0.01 10 1 0.02 -0.01 -0.08 -0.06 0.03 0.27 0.09 -0.07 -0.51 11 1 -0.14 -0.05 -0.08 0.11 0.05 0.11 -0.18 -0.07 -0.13 12 1 -0.16 -0.03 0.06 0.36 0.06 -0.16 -0.31 -0.05 0.13 13 6 -0.10 -0.06 0.07 0.01 0.01 -0.01 0.04 0.02 -0.02 14 6 0.02 0.01 -0.08 0.00 -0.00 -0.00 0.01 0.01 0.02 15 1 0.17 0.10 0.13 -0.00 -0.00 -0.01 -0.06 -0.07 -0.06 16 1 0.00 0.10 0.20 -0.01 -0.01 0.00 -0.07 -0.06 -0.08 17 1 -0.13 -0.05 -0.03 -0.02 -0.02 0.00 -0.03 -0.08 0.03 18 1 0.68 0.48 -0.20 0.06 0.03 -0.03 -0.19 -0.10 0.06 19 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.15 0.05 -0.07 -0.35 -0.07 0.04 -0.35 -0.07 0.03 37 38 39 A A A Frequencies -- 1444.2003 1484.4738 1504.4966 Red. masses -- 1.2160 2.1729 1.1659 Frc consts -- 1.4943 2.8212 1.5548 IR Inten -- 5.5073 52.6762 1.0203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.09 -0.03 -0.01 0.04 0.01 -0.01 2 6 0.00 0.00 0.01 0.00 0.02 0.09 -0.01 0.01 0.05 3 6 0.01 0.00 -0.00 -0.01 -0.02 -0.10 -0.04 -0.01 -0.01 4 6 -0.01 -0.00 -0.01 0.15 0.06 0.12 0.03 0.01 -0.00 5 6 -0.00 0.00 0.01 -0.04 -0.01 0.01 0.01 0.00 0.02 6 6 0.01 0.00 -0.01 -0.12 -0.03 -0.02 -0.05 -0.01 0.02 7 6 -0.01 -0.00 0.00 0.12 0.03 0.01 0.01 -0.00 -0.04 8 1 -0.01 -0.00 0.00 -0.15 -0.08 -0.23 0.06 0.01 -0.00 9 1 -0.03 -0.01 0.01 0.11 0.00 -0.13 0.17 0.03 -0.07 10 1 -0.00 -0.00 -0.00 0.02 -0.06 -0.37 0.04 -0.01 -0.12 11 1 0.01 0.00 0.01 -0.48 -0.19 -0.41 -0.01 -0.01 -0.05 12 1 -0.01 -0.00 0.01 -0.24 -0.06 -0.03 0.11 0.01 -0.07 13 6 0.01 0.01 0.00 0.05 0.03 -0.00 0.01 -0.01 -0.01 14 6 -0.08 -0.11 -0.01 -0.01 -0.00 0.01 0.03 -0.02 -0.02 15 1 0.12 0.54 0.12 -0.00 0.08 0.00 -0.15 -0.28 -0.21 16 1 0.54 0.26 0.11 0.03 -0.04 -0.15 0.02 0.17 0.54 17 1 0.25 0.44 -0.14 0.07 -0.11 -0.00 -0.39 0.49 0.05 18 1 -0.06 -0.03 0.03 -0.20 -0.08 0.07 -0.02 0.01 -0.01 19 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.20 0.04 -0.10 -0.20 -0.04 0.06 40 41 42 A A A Frequencies -- 1514.1579 1517.3162 1574.8499 Red. masses -- 1.1817 1.3972 3.1781 Frc consts -- 1.5962 1.8952 4.6441 IR Inten -- 22.4441 21.7698 159.9273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.02 0.05 0.01 -0.03 0.27 0.08 -0.02 2 6 -0.02 -0.01 -0.04 0.02 0.02 0.08 -0.23 -0.06 -0.00 3 6 0.04 0.01 -0.01 -0.06 -0.01 0.00 -0.01 -0.01 -0.05 4 6 -0.00 0.00 0.02 0.02 -0.00 -0.03 0.11 0.04 0.07 5 6 -0.02 -0.01 -0.01 0.03 0.01 0.03 -0.08 -0.02 0.01 6 6 0.05 0.01 -0.03 -0.08 -0.01 0.04 0.12 0.02 -0.05 7 6 0.00 0.01 0.04 0.00 -0.01 -0.07 0.01 0.01 0.04 8 1 -0.11 -0.03 -0.04 0.16 0.05 0.05 -0.25 -0.10 -0.16 9 1 -0.20 -0.03 0.07 0.31 0.05 -0.12 -0.26 -0.04 0.10 10 1 -0.04 0.00 0.06 0.07 -0.01 -0.14 -0.07 -0.03 -0.07 11 1 -0.07 -0.02 -0.03 0.09 0.02 0.01 -0.23 -0.09 -0.22 12 1 -0.17 -0.03 0.08 0.26 0.04 -0.12 -0.17 -0.04 0.00 13 6 0.03 0.02 -0.03 -0.04 -0.00 0.00 -0.10 -0.05 0.04 14 6 -0.02 0.00 -0.04 -0.03 0.01 -0.02 -0.00 0.01 -0.01 15 1 0.21 -0.39 0.41 0.27 -0.04 0.45 0.05 0.11 0.04 16 1 -0.33 -0.01 0.42 -0.21 -0.09 -0.03 0.05 0.01 -0.07 17 1 0.31 0.28 -0.13 0.48 -0.08 -0.14 0.03 -0.08 -0.01 18 1 -0.12 -0.07 0.02 0.07 -0.01 -0.02 0.34 0.14 -0.10 19 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.14 0.04 -0.03 -0.32 -0.08 0.08 -0.49 -0.12 0.22 43 44 45 A A A Frequencies -- 1601.1239 1654.7887 3063.6605 Red. masses -- 3.7536 5.1816 1.0387 Frc consts -- 5.6696 8.3599 5.7443 IR Inten -- 2.3689 345.8693 0.7784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.02 -0.06 -0.03 -0.00 0.00 0.00 0.00 2 6 0.04 -0.02 -0.16 0.19 0.05 0.03 -0.00 -0.00 0.00 3 6 -0.15 -0.02 0.11 -0.27 -0.06 0.02 -0.00 0.00 -0.00 4 6 0.04 -0.02 -0.16 0.24 0.07 0.10 -0.00 0.00 0.00 5 6 -0.06 0.04 0.31 -0.12 -0.03 -0.03 -0.00 -0.00 -0.00 6 6 0.02 -0.02 -0.16 0.27 0.06 -0.01 -0.00 0.00 0.00 7 6 0.09 0.05 0.14 -0.26 -0.08 -0.11 -0.00 -0.00 0.00 8 1 -0.27 -0.09 -0.16 0.25 0.12 0.33 0.00 -0.00 -0.00 9 1 -0.11 -0.05 -0.13 -0.27 -0.02 0.23 0.00 0.00 0.00 10 1 0.13 -0.08 -0.63 -0.15 -0.04 -0.00 0.00 -0.00 0.00 11 1 0.17 0.02 -0.09 -0.17 -0.09 -0.28 -0.00 -0.00 -0.00 12 1 0.34 0.06 -0.08 0.33 0.04 -0.23 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.02 0.02 -0.01 0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.05 -0.00 15 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 0.35 -0.07 -0.23 16 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.33 0.65 -0.23 17 1 -0.02 -0.01 0.01 0.01 0.01 0.00 0.12 0.03 0.47 18 1 0.03 0.01 -0.01 -0.08 -0.05 0.02 -0.00 -0.00 0.00 19 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 0.14 0.03 -0.03 0.07 0.02 -0.05 -0.00 -0.00 -0.01 46 47 48 A A A Frequencies -- 3137.8594 3163.4662 3180.9570 Red. masses -- 1.0988 1.1031 1.0909 Frc consts -- 6.3744 6.5043 6.5037 IR Inten -- 0.9779 0.7252 0.6400 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 0.01 0.05 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 8 1 -0.00 -0.00 0.00 0.02 0.00 -0.02 0.06 0.00 -0.07 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.03 13 6 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.06 14 6 -0.06 0.04 -0.05 -0.04 0.02 0.08 0.01 0.00 -0.02 15 1 0.35 -0.05 -0.25 0.65 -0.11 -0.42 -0.14 0.02 0.09 16 1 0.27 -0.53 0.18 0.03 -0.07 0.04 0.02 -0.03 0.01 17 1 0.15 0.06 0.62 -0.15 -0.04 -0.52 0.05 0.02 0.19 18 1 -0.02 -0.01 -0.10 0.07 0.04 0.28 0.17 0.11 0.70 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 -0.01 -0.05 -0.14 -0.16 -0.58 49 50 51 A A A Frequencies -- 3194.1213 3211.6881 3217.5076 Red. masses -- 1.0887 1.0901 1.0903 Frc consts -- 6.5440 6.6249 6.6501 IR Inten -- 0.7387 0.0708 0.1093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.02 -0.02 -0.07 -0.01 -0.01 -0.03 4 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.01 0.00 -0.01 5 6 -0.00 0.00 0.00 0.02 0.01 0.00 -0.07 -0.02 -0.01 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.03 7 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 8 1 0.06 0.00 -0.07 0.03 -0.00 -0.04 -0.12 -0.00 0.15 9 1 0.00 0.00 0.01 0.04 0.03 0.11 -0.13 -0.10 -0.36 10 1 -0.00 0.00 0.00 -0.27 -0.07 -0.04 0.77 0.20 0.12 11 1 -0.01 -0.00 0.01 0.21 0.00 -0.25 -0.10 -0.00 0.11 12 1 -0.03 -0.02 -0.07 0.29 0.21 0.81 0.12 0.09 0.33 13 6 -0.01 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.07 0.01 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.04 0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.14 0.09 0.57 0.00 0.00 0.01 0.01 0.01 0.04 19 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.16 0.20 0.73 0.02 0.02 0.07 0.01 0.01 0.03 52 53 54 A A A Frequencies -- 3226.6669 3235.8326 3239.4059 Red. masses -- 1.0899 1.0954 1.0980 Frc consts -- 6.6859 6.7574 6.7884 IR Inten -- 0.1421 0.0059 0.1070 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 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 4 6 -0.01 -0.00 0.01 0.05 0.00 -0.05 -0.03 -0.00 0.03 5 6 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 -0.00 6 6 0.01 0.01 0.04 -0.01 -0.01 -0.03 -0.02 -0.01 -0.05 7 6 0.04 -0.00 -0.05 0.02 0.00 -0.03 0.03 0.00 -0.03 8 1 -0.45 -0.00 0.55 -0.26 -0.00 0.31 -0.33 -0.00 0.39 9 1 -0.17 -0.13 -0.49 0.11 0.08 0.31 0.21 0.16 0.59 10 1 -0.35 -0.09 -0.05 -0.17 -0.04 -0.03 0.31 0.08 0.05 11 1 0.13 0.00 -0.15 -0.51 -0.01 0.61 0.28 0.01 -0.33 12 1 -0.03 -0.02 -0.07 0.07 0.05 0.20 -0.04 -0.03 -0.10 13 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.02 0.10 0.01 0.01 0.05 0.01 0.01 0.05 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 0.00 0.00 0.01 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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: 196.99659 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 893.282985 3996.212100 4161.291556 X 0.999127 0.041625 -0.003623 Y -0.041411 0.998051 0.046675 Z 0.005559 -0.046484 0.998904 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09696 0.02167 0.02081 Rotational constants (GHZ): 2.02035 0.45161 0.43370 Zero-point vibrational energy 432780.4 (Joules/Mol) 103.43699 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.28 84.69 190.56 221.54 330.24 (Kelvin) 354.14 475.81 511.44 573.35 606.20 682.76 778.96 874.85 887.22 947.56 1133.41 1202.41 1204.91 1354.77 1370.60 1409.59 1445.32 1448.18 1479.93 1499.85 1501.58 1566.99 1609.71 1680.21 1717.45 1741.72 1765.54 1867.66 1950.64 1981.69 2034.44 2077.88 2135.83 2164.64 2178.54 2183.08 2265.86 2303.66 2380.87 4407.92 4514.68 4551.52 4576.69 4595.63 4620.90 4629.28 4642.45 4655.64 4660.78 Zero-point correction= 0.164837 (Hartree/Particle) Thermal correction to Energy= 0.174558 Thermal correction to Enthalpy= 0.175503 Thermal correction to Gibbs Free Energy= 0.128052 Sum of electronic and zero-point Energies= -2920.249420 Sum of electronic and thermal Energies= -2920.239699 Sum of electronic and thermal Enthalpies= -2920.238755 Sum of electronic and thermal Free Energies= -2920.286205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.537 36.050 99.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.739 Rotational 0.889 2.981 31.075 Vibrational 107.760 30.088 27.054 Vibration 1 0.595 1.978 4.836 Vibration 2 0.596 1.974 4.495 Vibration 3 0.613 1.921 2.910 Vibration 4 0.619 1.898 2.622 Vibration 5 0.652 1.796 1.883 Vibration 6 0.661 1.769 1.758 Vibration 7 0.713 1.614 1.257 Vibration 8 0.731 1.564 1.142 Vibration 9 0.765 1.473 0.968 Vibration 10 0.784 1.424 0.887 Vibration 11 0.831 1.307 0.725 Vibration 12 0.896 1.159 0.562 Vibration 13 0.967 1.015 0.436 Vibration 14 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.125903D-58 -58.899964 -135.622179 Total V=0 0.831539D+17 16.919883 38.959470 Vib (Bot) 0.839684D-73 -73.075884 -168.263442 Vib (Bot) 1 0.417296D+01 0.620444 1.428626 Vib (Bot) 2 0.350869D+01 0.545145 1.255244 Vib (Bot) 3 0.153832D+01 0.187046 0.430688 Vib (Bot) 4 0.131531D+01 0.119028 0.274072 Vib (Bot) 5 0.858282D+00 -0.066370 -0.152822 Vib (Bot) 6 0.794373D+00 -0.099976 -0.230202 Vib (Bot) 7 0.564747D+00 -0.248146 -0.571377 Vib (Bot) 8 0.517179D+00 -0.286360 -0.659367 Vib (Bot) 9 0.447766D+00 -0.348949 -0.803485 Vib (Bot) 10 0.416325D+00 -0.380568 -0.876290 Vib (Bot) 11 0.354086D+00 -0.450892 -1.038217 Vib (Bot) 12 0.292248D+00 -0.534249 -1.230153 Vib (Bot) 13 0.243534D+00 -0.613441 -1.412500 Vib (Bot) 14 0.237991D+00 -0.623439 -1.435521 Vib (V=0) 0.554578D+03 2.743962 6.318207 Vib (V=0) 1 0.470281D+01 0.672357 1.548160 Vib (V=0) 2 0.404414D+01 0.606826 1.397269 Vib (V=0) 3 0.211753D+01 0.325830 0.750252 Vib (V=0) 4 0.190714D+01 0.280382 0.645604 Vib (V=0) 5 0.149330D+01 0.174148 0.400990 Vib (V=0) 6 0.143863D+01 0.157949 0.363692 Vib (V=0) 7 0.125428D+01 0.098395 0.226562 Vib (V=0) 8 0.121936D+01 0.086131 0.198323 Vib (V=0) 9 0.117119D+01 0.068627 0.158019 Vib (V=0) 10 0.115064D+01 0.060938 0.140314 Vib (V=0) 11 0.111268D+01 0.046370 0.106771 Vib (V=0) 12 0.107914D+01 0.033080 0.076169 Vib (V=0) 13 0.105616D+01 0.023728 0.054635 Vib (V=0) 14 0.105375D+01 0.022738 0.052356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.108678D+09 8.036142 18.503901 Rotational 0.137968D+07 6.139778 14.137362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016968 0.000010724 -0.000008749 2 6 0.000008189 0.000006656 0.000018071 3 6 -0.000003118 0.000003888 0.000026928 4 6 -0.000013197 -0.000004340 -0.000013997 5 6 0.000000224 0.000000752 -0.000012099 6 6 0.000010113 -0.000000730 -0.000017586 7 6 0.000001948 -0.000005840 0.000028093 8 1 0.000002436 0.000005871 -0.000002695 9 1 0.000000943 0.000000438 0.000002076 10 1 0.000000152 -0.000003100 0.000000260 11 1 -0.000000454 0.000003165 0.000001973 12 1 -0.000002964 0.000000847 -0.000003614 13 6 0.000025847 0.000030568 0.000017129 14 6 -0.000006702 -0.000006497 -0.000003711 15 1 -0.000000179 -0.000001879 0.000003670 16 1 0.000000913 0.000001801 0.000000441 17 1 0.000001418 0.000001685 -0.000000326 18 1 -0.000005432 -0.000008152 -0.000007992 19 35 0.000000921 -0.000021827 -0.000012802 20 1 -0.000004088 -0.000014030 -0.000015070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030568 RMS 0.000010651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027744 RMS 0.000006230 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 --- 0.00287 0.00583 0.00933 0.01040 0.01544 Eigenvalues --- 0.01569 0.01661 0.02136 0.02292 0.02358 Eigenvalues --- 0.02593 0.02762 0.02895 0.02995 0.03301 Eigenvalues --- 0.04470 0.04703 0.07258 0.09449 0.11341 Eigenvalues --- 0.11673 0.11806 0.12128 0.12530 0.12747 Eigenvalues --- 0.13055 0.13247 0.14122 0.15614 0.16927 Eigenvalues --- 0.18685 0.19117 0.19407 0.20258 0.23211 Eigenvalues --- 0.29414 0.30607 0.33268 0.34035 0.34685 Eigenvalues --- 0.35002 0.35303 0.35886 0.35957 0.36446 Eigenvalues --- 0.36644 0.36728 0.36859 0.37083 0.41586 Eigenvalues --- 0.44133 0.44875 0.48855 0.52460 Angle between quadratic step and forces= 65.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042351 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64842 0.00003 0.00000 0.00003 0.00003 2.64845 R2 2.78417 -0.00002 0.00000 -0.00006 -0.00006 2.78411 R3 4.80741 0.00001 0.00000 0.00036 0.00036 4.80777 R4 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R5 2.70311 -0.00000 0.00000 -0.00000 -0.00000 2.70311 R6 2.70206 0.00000 0.00000 0.00001 0.00001 2.70208 R7 2.61171 -0.00002 0.00000 -0.00005 -0.00005 2.61166 R8 2.05294 -0.00000 0.00000 -0.00000 -0.00000 2.05294 R9 2.65206 -0.00001 0.00000 -0.00002 -0.00002 2.65204 R10 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R11 2.66069 -0.00001 0.00000 -0.00003 -0.00003 2.66067 R12 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R13 2.60747 -0.00002 0.00000 -0.00004 -0.00004 2.60742 R14 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R15 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R16 2.86499 -0.00000 0.00000 0.00000 0.00000 2.86499 R17 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R18 3.81376 0.00001 0.00000 0.00021 0.00021 3.81397 R19 2.06489 -0.00000 0.00000 -0.00001 -0.00001 2.06489 R20 2.07297 0.00000 0.00000 0.00001 0.00001 2.07298 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A1 2.24158 0.00001 0.00000 0.00008 0.00008 2.24166 A2 2.09692 0.00001 0.00000 0.00040 0.00040 2.09732 A3 2.04379 0.00001 0.00000 0.00008 0.00008 2.04387 A4 1.99768 -0.00001 0.00000 -0.00015 -0.00015 1.99753 A5 1.69339 -0.00002 0.00000 -0.00062 -0.00062 1.69277 A6 2.05369 0.00000 0.00000 0.00003 0.00003 2.05372 A7 2.15129 0.00000 0.00000 -0.00001 -0.00001 2.15128 A8 2.07790 -0.00001 0.00000 -0.00002 -0.00002 2.07789 A9 2.10200 0.00000 0.00000 0.00001 0.00001 2.10200 A10 2.07972 -0.00001 0.00000 -0.00005 -0.00005 2.07967 A11 2.10147 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A13 2.10251 0.00000 0.00000 0.00002 0.00002 2.10253 A14 2.09764 -0.00000 0.00000 -0.00002 -0.00002 2.09762 A15 2.11809 0.00000 0.00000 0.00001 0.00001 2.11810 A16 2.08393 -0.00000 0.00000 -0.00000 -0.00000 2.08393 A17 2.08116 -0.00000 0.00000 -0.00000 -0.00000 2.08116 A18 2.09221 0.00000 0.00000 -0.00000 -0.00000 2.09221 A19 2.09185 -0.00000 0.00000 -0.00002 -0.00002 2.09183 A20 2.09913 0.00000 0.00000 0.00002 0.00002 2.09915 A21 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A22 2.10100 -0.00000 0.00000 -0.00004 -0.00004 2.10096 A23 2.08906 0.00000 0.00000 0.00003 0.00003 2.08910 A24 2.04244 0.00001 0.00000 0.00005 0.00005 2.04248 A25 2.00681 0.00001 0.00000 0.00011 0.00011 2.00693 A26 1.97849 -0.00001 0.00000 -0.00003 -0.00003 1.97846 A27 1.94048 -0.00001 0.00000 -0.00010 -0.00010 1.94038 A28 1.83834 0.00000 0.00000 -0.00017 -0.00017 1.83817 A29 1.92175 -0.00001 0.00000 -0.00005 -0.00005 1.92169 A30 1.90322 0.00000 0.00000 0.00001 0.00001 1.90323 A31 1.95152 0.00000 0.00000 0.00002 0.00002 1.95154 A32 1.88820 0.00000 0.00000 0.00002 0.00002 1.88822 A33 1.89806 0.00000 0.00000 0.00002 0.00002 1.89809 A34 1.89992 -0.00000 0.00000 -0.00002 -0.00002 1.89990 D1 -3.13691 0.00000 0.00000 -0.00038 -0.00038 -3.13729 D2 -0.02191 0.00000 0.00000 -0.00020 -0.00020 -0.02212 D3 2.03004 -0.00001 0.00000 -0.00060 -0.00060 2.02944 D4 -1.13815 -0.00001 0.00000 -0.00042 -0.00042 -1.13857 D5 -0.01429 0.00000 0.00000 -0.00012 -0.00011 -0.01441 D6 3.10071 0.00000 0.00000 0.00006 0.00006 3.10077 D7 2.50225 0.00000 0.00000 -0.00046 -0.00046 2.50179 D8 0.11509 -0.00000 0.00000 -0.00061 -0.00061 0.11448 D9 -0.62079 -0.00000 0.00000 -0.00072 -0.00072 -0.62150 D10 -3.00795 -0.00000 0.00000 -0.00087 -0.00087 -3.00882 D11 3.10614 0.00000 0.00000 0.00034 0.00034 3.10648 D12 -0.03164 0.00000 0.00000 0.00026 0.00026 -0.03138 D13 -0.01001 0.00000 0.00000 0.00017 0.00017 -0.00984 D14 3.13540 0.00000 0.00000 0.00009 0.00009 3.13549 D15 -3.10861 -0.00000 0.00000 -0.00033 -0.00033 -3.10894 D16 0.03947 -0.00000 0.00000 -0.00050 -0.00050 0.03898 D17 0.00604 -0.00000 0.00000 -0.00015 -0.00015 0.00588 D18 -3.12907 -0.00000 0.00000 -0.00032 -0.00032 -3.12938 D19 0.00788 -0.00000 0.00000 -0.00004 -0.00004 0.00784 D20 -3.13687 0.00000 0.00000 -0.00001 -0.00001 -3.13688 D21 -3.13757 0.00000 0.00000 0.00003 0.00003 -3.13754 D22 0.00086 0.00000 0.00000 0.00007 0.00007 0.00093 D23 -0.00182 -0.00000 0.00000 -0.00010 -0.00010 -0.00193 D24 3.13845 -0.00000 0.00000 -0.00009 -0.00009 3.13835 D25 -3.14027 -0.00000 0.00000 -0.00014 -0.00014 -3.14040 D26 -0.00000 -0.00000 0.00000 -0.00012 -0.00012 -0.00012 D27 -0.00211 0.00000 0.00000 0.00012 0.00012 -0.00199 D28 3.13916 0.00000 0.00000 0.00013 0.00013 3.13930 D29 3.14081 0.00000 0.00000 0.00010 0.00010 3.14091 D30 -0.00110 0.00000 0.00000 0.00012 0.00012 -0.00098 D31 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00010 D32 3.13503 0.00000 0.00000 0.00017 0.00017 3.13521 D33 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D34 -0.00624 0.00000 0.00000 0.00016 0.00016 -0.00608 D35 2.91293 -0.00000 0.00000 -0.00004 -0.00004 2.91289 D36 -1.30108 -0.00000 0.00000 -0.00004 -0.00004 -1.30112 D37 0.80082 -0.00000 0.00000 -0.00005 -0.00005 0.80077 D38 -0.97128 0.00001 0.00000 0.00017 0.00017 -0.97112 D39 1.09789 0.00001 0.00000 0.00017 0.00017 1.09805 D40 -3.08339 0.00001 0.00000 0.00016 0.00016 -3.08323 D41 1.09583 -0.00000 0.00000 -0.00014 -0.00014 1.09569 D42 -3.11819 -0.00000 0.00000 -0.00014 -0.00014 -3.11833 D43 -1.01628 -0.00000 0.00000 -0.00014 -0.00014 -1.01643 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001851 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.687171D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4015 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4733 -DE/DX = 0.0 ! ! R3 R(1,19) 2.5442 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4304 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4299 -DE/DX = 0.0 ! ! R7 R(3,4) 1.382 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4034 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(5,6) 1.408 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0849 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5161 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0878 -DE/DX = 0.0 ! ! R18 R(13,19) 2.0183 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0927 -DE/DX = 0.0 ! ! R20 R(14,16) 1.097 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,13) 128.4375 -DE/DX = 0.0 ! ! A2 A(2,1,19) 120.1677 -DE/DX = 0.0 ! ! A3 A(2,1,20) 117.105 -DE/DX = 0.0 ! ! A4 A(13,1,20) 114.4498 -DE/DX = 0.0 ! ! A5 A(19,1,20) 96.9884 -DE/DX = 0.0 ! ! A6 A(1,2,3) 117.6695 -DE/DX = 0.0 ! ! A7 A(1,2,7) 123.2594 -DE/DX = 0.0 ! ! A8 A(3,2,7) 119.0542 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.4359 -DE/DX = 0.0 ! ! A10 A(2,3,12) 119.1563 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.4075 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.3485 -DE/DX = 0.0 ! ! A13 A(3,4,11) 120.4663 -DE/DX = 0.0 ! ! A14 A(5,4,11) 120.185 -DE/DX = 0.0 ! ! A15 A(4,5,6) 121.358 -DE/DX = 0.0 ! ! A16 A(4,5,10) 119.4004 -DE/DX = 0.0 ! ! A17 A(6,5,10) 119.2416 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.8749 -DE/DX = 0.0 ! ! A19 A(5,6,9) 119.8528 -DE/DX = 0.0 ! ! A20 A(7,6,9) 120.2723 -DE/DX = 0.0 ! ! A21 A(2,7,6) 119.9264 -DE/DX = 0.0 ! ! A22 A(2,7,8) 120.3761 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.6964 -DE/DX = 0.0 ! ! A24 A(1,13,14) 117.0257 -DE/DX = 0.0 ! ! A25 A(1,13,18) 114.9884 -DE/DX = 0.0 ! ! A26 A(14,13,18) 113.3577 -DE/DX = 0.0 ! ! A27 A(14,13,19) 111.1756 -DE/DX = 0.0 ! ! A28 A(18,13,19) 105.3194 -DE/DX = 0.0 ! ! A29 A(13,14,15) 110.1049 -DE/DX = 0.0 ! ! A30 A(13,14,16) 109.0468 -DE/DX = 0.0 ! ! A31 A(13,14,17) 111.8153 -DE/DX = 0.0 ! ! A32 A(15,14,16) 108.1871 -DE/DX = 0.0 ! ! A33 A(15,14,17) 108.7524 -DE/DX = 0.0 ! ! A34 A(16,14,17) 108.8563 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -179.7534 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -1.2671 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 116.2783 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -65.2354 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -0.8254 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) 177.6609 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 143.3422 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) 6.559 -DE/DX = 0.0 ! ! D9 D(20,1,13,14) -35.6096 -DE/DX = 0.0 ! ! D10 D(20,1,13,18) -172.3928 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 177.9881 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -1.7977 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -0.5639 -DE/DX = 0.0 ! ! D14 D(7,2,3,12) 179.6503 -DE/DX = 0.0 ! ! D15 D(1,2,7,6) -178.1292 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 2.2332 -DE/DX = 0.0 ! ! D17 D(3,2,7,6) 0.3372 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) -179.3004 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.4493 -DE/DX = 0.0 ! ! D20 D(2,3,4,11) -179.7297 -DE/DX = 0.0 ! ! D21 D(12,3,4,5) -179.7677 -DE/DX = 0.0 ! ! D22 D(12,3,4,11) 0.0533 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1104 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 179.8144 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9319 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) -0.0071 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.1141 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.8686 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.961 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.0563 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0059 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.6342 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.9885 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.3484 -DE/DX = 0.0 ! ! D35 D(1,13,14,15) 166.8963 -DE/DX = 0.0 ! ! D36 D(1,13,14,16) -74.549 -DE/DX = 0.0 ! ! D37 D(1,13,14,17) 45.8809 -DE/DX = 0.0 ! ! D38 D(18,13,14,15) -55.6409 -DE/DX = 0.0 ! ! D39 D(18,13,14,16) 62.9139 -DE/DX = 0.0 ! ! D40 D(18,13,14,17) -176.6563 -DE/DX = 0.0 ! ! D41 D(19,13,14,15) 62.7783 -DE/DX = 0.0 ! ! D42 D(19,13,14,16) -178.6669 -DE/DX = 0.0 ! ! D43 D(19,13,14,17) -58.2371 -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 0.193747D+01 0.492455D+01 0.164265D+02 x 0.394467D+00 0.100263D+01 0.334443D+01 y 0.138094D+01 0.351000D+01 0.117081D+02 z 0.130046D+01 0.330543D+01 0.110257D+02 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 0.122675D+03 0.181785D+02 0.202263D+02 aniso 0.111588D+03 0.165357D+02 0.183984D+02 xx 0.103033D+03 0.152679D+02 0.169878D+02 yx 0.764542D+01 0.113293D+01 0.126056D+01 yy 0.798626D+02 0.118344D+02 0.131676D+02 zx 0.214387D+02 0.317688D+01 0.353476D+01 zy 0.239369D+02 0.354708D+01 0.394666D+01 zz 0.185129D+03 0.274333D+02 0.305236D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21495596 -0.05265148 -0.04327334 6 -0.68847194 -1.92646223 1.76745664 6 1.42248403 -2.90290476 3.14486237 6 1.06974104 -4.69604955 5.01066402 6 -1.38104555 -5.56572312 5.53098402 6 -3.48953763 -4.64604348 4.19392268 6 -3.16442428 -2.84915840 2.33263586 1 -4.79104649 -2.15305721 1.29824586 1 -5.36330487 -5.35375627 4.63116791 1 -1.65953168 -6.97935014 6.99350763 1 2.66905098 -5.43109745 6.06146091 1 3.30629324 -2.21214282 2.71047811 6 -2.03431472 1.25954269 -1.69241864 6 -1.54370653 4.03136171 -2.22577248 1 -2.73298827 4.67537585 -3.78610653 1 -2.02820765 5.14020402 -0.54264186 1 0.43435580 4.38176853 -2.70978405 1 -4.01031603 0.84011315 -1.31182607 35 -1.10314557 -0.90640263 -4.69014292 1 1.73715581 0.56178707 -0.26880705 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.193747D+01 0.492455D+01 0.164265D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.193747D+01 0.492455D+01 0.164265D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122675D+03 0.181785D+02 0.202263D+02 aniso 0.111588D+03 0.165357D+02 0.183984D+02 xx 0.972994D+02 0.144183D+02 0.160425D+02 yx 0.212776D+01 0.315301D+00 0.350820D+00 yy 0.111494D+03 0.165218D+02 0.183829D+02 zx 0.366941D+01 0.543751D+00 0.605004D+00 zy -0.554982D+02 -0.822398D+01 -0.915041D+01 zz 0.159230D+03 0.235955D+02 0.262535D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C9H10Br1(1+)\BESSELMAN\15-Oc t-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C9H10Br(+1)\\1,1\C,-0.113171299,-0.0258367709,0.0276477857\C ,-0.0763404965,-0.0112754449,1.4285714492\C,1.2062907691,0.0516069857, 2.0586677167\C,1.3076734869,0.1111010039,3.4357152105\C,0.1389619203,0 .0996499647,4.2125937874\C,-1.1354428966,0.0309644204,3.6179714922\C,- 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ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 27 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 16.8 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 15 07:44:17 2020.