Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135686/Gau-2030629.inp" -scrdir="/scratch/webmo-1704971/135686/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2030630. 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 18-Jun-2024 ****************************************** -------------------------------------------- #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; -------------- 3-bromopentane -------------- Symbolic Z-matrix: Charge = 0 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 Br 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53173 B2 1.5328 B3 1.52598 B4 1.52168 B5 1.09323 B6 1.09828 B7 1.09472 B8 2.01178 B9 1.09257 B10 1.10195 B11 1.09813 B12 1.09592 B13 1.0994 B14 1.09687 B15 1.09714 B16 1.09558 A1 112.63512 A2 115.3767 A3 113.90348 A4 111.38879 A5 109.42481 A6 110.99078 A7 109.82049 A8 110.81512 A9 109.05908 A10 110.12622 A11 109.9656 A12 109.57123 A13 111.17159 A14 111.45973 A15 111.14555 D1 -178.16432 D2 174.87214 D3 178.81949 D4 -61.39162 D5 58.02402 D6 -63.74873 D7 48.89896 D8 -58.44553 D9 57.92254 D10 121.72513 D11 -121.68667 D12 -60.06049 D13 59.95923 D14 -179.93273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 estimate D2E/DX2 ! ! R2 R(1,15) 1.0969 estimate D2E/DX2 ! ! R3 R(1,16) 1.0971 estimate D2E/DX2 ! ! R4 R(1,17) 1.0956 estimate D2E/DX2 ! ! R5 R(2,3) 1.5328 estimate D2E/DX2 ! ! R6 R(2,13) 1.0959 estimate D2E/DX2 ! ! R7 R(2,14) 1.0994 estimate D2E/DX2 ! ! R8 R(3,4) 1.526 estimate D2E/DX2 ! ! R9 R(3,11) 1.1019 estimate D2E/DX2 ! ! R10 R(3,12) 1.0981 estimate D2E/DX2 ! ! R11 R(4,5) 1.5217 estimate D2E/DX2 ! ! R12 R(4,9) 2.0118 estimate D2E/DX2 ! ! R13 R(4,10) 1.0926 estimate D2E/DX2 ! ! R14 R(5,6) 1.0932 estimate D2E/DX2 ! ! R15 R(5,7) 1.0983 estimate D2E/DX2 ! ! R16 R(5,8) 1.0947 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.1716 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.4597 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1456 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.5812 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.6314 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.6647 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.6351 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.9656 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.5712 estimate D2E/DX2 ! ! A10 A(3,2,13) 108.9509 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.1404 estimate D2E/DX2 ! ! A12 A(13,2,14) 106.379 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.3767 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.0591 estimate D2E/DX2 ! ! A15 A(2,3,12) 110.1262 estimate D2E/DX2 ! ! A16 A(4,3,11) 106.4638 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.0172 estimate D2E/DX2 ! ! A18 A(11,3,12) 106.3674 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.9035 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.8205 estimate D2E/DX2 ! ! A21 A(3,4,10) 110.8151 estimate D2E/DX2 ! ! A22 A(5,4,9) 108.0861 estimate D2E/DX2 ! ! A23 A(5,4,10) 110.9765 estimate D2E/DX2 ! ! A24 A(9,4,10) 102.5985 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3888 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4248 estimate D2E/DX2 ! ! A27 A(4,5,8) 110.9908 estimate D2E/DX2 ! ! A28 A(6,5,7) 108.3591 estimate D2E/DX2 ! ! A29 A(6,5,8) 108.3269 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.2591 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -60.0605 estimate D2E/DX2 ! ! D2 D(15,1,2,13) 61.6646 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 178.2528 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 59.9592 estimate D2E/DX2 ! ! D5 D(16,1,2,13) -178.3156 estimate D2E/DX2 ! ! D6 D(16,1,2,14) -61.7274 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -179.9327 estimate D2E/DX2 ! ! D8 D(17,1,2,13) -58.2076 estimate D2E/DX2 ! ! D9 D(17,1,2,14) 58.3806 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -178.1643 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -58.4455 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.9225 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 59.5371 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 179.2559 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -64.376 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -56.2336 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 63.4851 estimate D2E/DX2 ! ! D18 D(14,2,3,12) 179.8532 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 174.8721 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -63.7487 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 48.899 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 53.7377 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 175.1169 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -72.2354 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -60.6346 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 60.7445 estimate D2E/DX2 ! ! D27 D(12,3,4,10) 173.3922 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 178.8195 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -61.3916 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 58.024 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 56.4818 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 176.2707 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -64.3136 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -55.2924 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 64.4965 estimate D2E/DX2 ! ! D36 D(10,4,5,8) -176.0878 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= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.531731 3 6 0 1.414732 0.000000 2.121645 4 6 0 1.487995 -0.044165 3.645226 5 6 0 2.903023 -0.167265 4.191167 6 1 0 2.909383 -0.174344 5.284355 7 1 0 3.351028 -1.105216 3.836547 8 1 0 3.529088 0.662883 3.848666 9 1 0 0.663732 1.621135 4.416353 10 1 0 0.845584 -0.833793 4.042086 11 35 0 1.956618 -0.887544 1.757065 12 1 0 1.974221 0.873663 1.761675 13 1 0 -0.541650 0.876146 1.905941 14 1 0 -0.544125 -0.881471 1.900008 15 1 0 0.510484 0.886343 -0.396149 16 1 0 0.511172 -0.883922 -0.401387 17 1 0 -1.021814 0.001200 -0.395219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531731 0.000000 3 C 2.550068 1.532797 0.000000 4 C 3.937480 2.585138 1.525980 0.000000 5 C 5.101117 3.940573 2.554585 1.521680 0.000000 6 H 6.034841 4.751535 3.502443 2.173484 1.093230 7 H 5.212483 4.214625 2.812762 2.152516 1.098278 8 H 5.263659 4.273413 2.809362 2.169647 1.094719 9 H 4.751083 3.374857 2.908224 2.011783 2.874632 10 H 4.212918 2.777068 2.169616 1.092567 2.167843 11 Br 2.775493 2.160292 1.101949 2.120388 2.709121 12 H 2.786456 2.171108 1.098132 2.150951 2.801542 13 H 2.166478 1.095924 2.154435 2.826931 4.263418 14 H 2.164046 1.099405 2.159453 2.806488 4.200277 15 H 1.096874 2.182412 2.818255 4.260761 5.279944 16 H 1.097145 2.186221 2.821955 4.246699 5.227437 17 H 1.095584 2.181111 3.503051 4.756721 6.038846 6 7 8 9 10 6 H 0.000000 7 H 1.776997 0.000000 8 H 1.773749 1.777083 0.000000 9 H 3.003352 3.871786 3.074212 0.000000 10 H 2.497473 2.528471 3.078741 2.489944 0.000000 11 Br 3.722659 2.513166 3.041592 3.877736 2.541379 12 H 3.792377 3.180668 2.611048 3.053427 3.064230 13 H 4.942351 4.775560 4.515592 2.882728 3.067805 14 H 4.886772 4.355738 4.772144 3.748860 2.553832 15 H 6.256828 5.472725 5.213479 4.870686 4.771697 16 H 6.211488 5.106255 5.437221 5.432238 4.456321 17 H 6.909608 6.184962 6.257723 5.349438 4.886110 11 12 13 14 15 11 Br 0.000000 12 H 1.761301 0.000000 13 H 3.061716 2.520005 0.000000 14 H 2.504832 3.072735 1.757629 0.000000 15 H 3.142342 2.607469 2.531147 3.083781 0.000000 16 H 2.597738 3.147770 3.087076 2.531813 1.770273 17 H 3.780641 3.793364 2.508272 2.505068 1.769581 16 17 16 H 0.000000 17 H 1.770177 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564554 0.272071 0.233404 2 6 0 1.303968 0.995463 -0.250152 3 6 0 0.015575 0.341207 0.261179 4 6 0 -1.280973 0.986607 -0.219485 5 6 0 -2.536385 0.239381 0.206078 6 1 0 -3.439843 0.747328 -0.141637 7 1 0 -2.521963 -0.772160 -0.221462 8 1 0 -2.589321 0.150407 1.295890 9 1 0 -1.406669 2.868418 0.480701 10 1 0 -1.262497 1.135734 -1.301669 11 35 0 -0.013841 -0.707457 -0.076062 12 1 0 0.015875 0.313336 1.358957 13 1 0 1.325044 2.041852 0.074926 14 1 0 1.287919 1.012558 -1.349307 15 1 0 2.622754 0.266844 1.328721 16 1 0 2.582950 -0.771605 -0.104425 17 1 0 3.469753 0.759892 -0.144681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3168357 1.8919559 1.5029090 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 529.7596486289 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 6.51D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34115957. 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) = -2767.53975065 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.91476 -61.89734 -56.41254 -56.40925 -56.40872 Alpha occ. eigenvalues -- -10.28601 -10.24208 -10.19417 -10.19092 -10.18758 Alpha occ. eigenvalues -- -8.64686 -6.61308 -6.57952 -6.57754 -2.74165 Alpha occ. eigenvalues -- -2.71628 -2.71468 -2.69069 -2.69063 -1.09503 Alpha occ. eigenvalues -- -0.79749 -0.76447 -0.67462 -0.64441 -0.62896 Alpha occ. eigenvalues -- -0.54030 -0.50991 -0.45064 -0.43947 -0.42241 Alpha occ. eigenvalues -- -0.41636 -0.38990 -0.37646 -0.36948 -0.34982 Alpha occ. eigenvalues -- -0.26136 -0.21047 -0.20214 Alpha virt. eigenvalues -- -0.03785 0.06189 0.10314 0.11151 0.12759 Alpha virt. eigenvalues -- 0.13049 0.13817 0.15691 0.16368 0.17246 Alpha virt. eigenvalues -- 0.18217 0.20029 0.21319 0.21573 0.24879 Alpha virt. eigenvalues -- 0.25758 0.32712 0.37982 0.38840 0.46160 Alpha virt. eigenvalues -- 0.48290 0.54122 0.54461 0.55926 0.58010 Alpha virt. eigenvalues -- 0.59691 0.60867 0.62038 0.64733 0.66155 Alpha virt. eigenvalues -- 0.69138 0.70241 0.71519 0.73851 0.76033 Alpha virt. eigenvalues -- 0.77269 0.78494 0.84298 0.86471 0.87435 Alpha virt. eigenvalues -- 0.87693 0.89056 0.90029 0.94370 0.95688 Alpha virt. eigenvalues -- 0.96064 0.97732 0.98156 1.05413 1.06202 Alpha virt. eigenvalues -- 1.14513 1.32642 1.36361 1.47607 1.51429 Alpha virt. eigenvalues -- 1.53981 1.55633 1.62643 1.69092 1.78399 Alpha virt. eigenvalues -- 1.81502 1.82534 1.88058 1.89850 1.93416 Alpha virt. eigenvalues -- 1.96824 1.98588 2.00405 2.07065 2.09633 Alpha virt. eigenvalues -- 2.20405 2.22504 2.25916 2.28895 2.32026 Alpha virt. eigenvalues -- 2.37287 2.37980 2.41052 2.52445 2.54614 Alpha virt. eigenvalues -- 2.69127 2.71214 4.12133 4.18116 4.33967 Alpha virt. eigenvalues -- 4.39791 4.56646 8.79193 76.78742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136951 0.371867 -0.036081 0.003939 -0.000140 0.000001 2 C 0.371867 5.346166 0.416286 -0.072216 0.004773 0.000093 3 C -0.036081 0.416286 5.536082 0.443015 -0.039868 0.002721 4 C 0.003939 -0.072216 0.443015 5.263368 0.369410 -0.023347 5 C -0.000140 0.004773 -0.039868 0.369410 5.150662 0.368224 6 H 0.000001 0.000093 0.002721 -0.023347 0.368224 0.530112 7 H 0.000008 -0.000083 -0.006928 -0.044407 0.359706 -0.025887 8 H -0.000005 0.000057 -0.004809 -0.039939 0.367474 -0.025616 9 H 0.000002 -0.000570 -0.005443 0.180623 -0.004546 -0.000198 10 H -0.000030 -0.007408 -0.054359 0.347792 -0.055252 -0.003342 11 Br -0.016503 -0.276319 -0.136229 -0.270373 -0.016595 0.003533 12 H -0.010769 -0.057408 0.349571 -0.048289 -0.011276 -0.000310 13 H -0.031124 0.312714 -0.037727 0.002309 -0.000102 -0.000021 14 H -0.042921 0.360424 -0.041543 -0.006904 -0.000022 -0.000006 15 H 0.370873 -0.041727 -0.002314 0.000094 -0.000004 -0.000000 16 H 0.365288 -0.042087 -0.009890 0.000111 -0.000002 -0.000000 17 H 0.372668 -0.022834 0.003149 0.000031 0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000008 -0.000005 0.000002 -0.000030 -0.016503 -0.010769 2 C -0.000083 0.000057 -0.000570 -0.007408 -0.276319 -0.057408 3 C -0.006928 -0.004809 -0.005443 -0.054359 -0.136229 0.349571 4 C -0.044407 -0.039939 0.180623 0.347792 -0.270373 -0.048289 5 C 0.359706 0.367474 -0.004546 -0.055252 -0.016595 -0.011276 6 H -0.025887 -0.025616 -0.000198 -0.003342 0.003533 -0.000310 7 H 0.557124 -0.030284 0.001857 -0.000957 0.004141 0.000557 8 H -0.030284 0.554653 -0.001052 0.005330 0.002565 0.008818 9 H 0.001857 -0.001052 0.985647 -0.003575 0.006685 0.002119 10 H -0.000957 0.005330 -0.003575 0.567852 0.029820 0.006678 11 Br 0.004141 0.002565 0.006685 0.029820 35.511404 -0.215091 12 H 0.000557 0.008818 0.002119 0.006678 -0.215091 0.824619 13 H 0.000022 -0.000003 0.004802 -0.000111 0.021250 0.004674 14 H 0.000001 0.000014 -0.000009 0.005997 0.017761 0.006714 15 H 0.000000 -0.000000 -0.000002 0.000012 0.000195 0.007798 16 H -0.000000 0.000000 -0.000003 0.000005 0.020976 0.001205 17 H -0.000000 -0.000000 -0.000008 -0.000009 0.001323 -0.000278 13 14 15 16 17 1 C -0.031124 -0.042921 0.370873 0.365288 0.372668 2 C 0.312714 0.360424 -0.041727 -0.042087 -0.022834 3 C -0.037727 -0.041543 -0.002314 -0.009890 0.003149 4 C 0.002309 -0.006904 0.000094 0.000111 0.000031 5 C -0.000102 -0.000022 -0.000004 -0.000002 0.000001 6 H -0.000021 -0.000006 -0.000000 -0.000000 -0.000000 7 H 0.000022 0.000001 0.000000 -0.000000 -0.000000 8 H -0.000003 0.000014 -0.000000 0.000000 -0.000000 9 H 0.004802 -0.000009 -0.000002 -0.000003 -0.000008 10 H -0.000111 0.005997 0.000012 0.000005 -0.000009 11 Br 0.021250 0.017761 0.000195 0.020976 0.001323 12 H 0.004674 0.006714 0.007798 0.001205 -0.000278 13 H 0.599248 -0.026231 -0.002323 0.005330 -0.002619 14 H -0.026231 0.577319 0.005259 -0.002708 -0.003245 15 H -0.002323 0.005259 0.567549 -0.029405 -0.028183 16 H 0.005330 -0.002708 -0.029405 0.543664 -0.026817 17 H -0.002619 -0.003245 -0.028183 -0.026817 0.543619 Mulliken charges: 1 1 C -0.484025 2 C -0.291729 3 C -0.375631 4 C -0.105218 5 C -0.492443 6 H 0.174045 7 H 0.185131 8 H 0.162797 9 H -0.166330 10 H 0.161558 11 Br 0.311456 12 H 0.130668 13 H 0.149910 14 H 0.150101 15 H 0.152178 16 H 0.174331 17 H 0.163202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005686 2 C 0.008282 3 C -0.244963 4 C -0.109990 5 C 0.029528 11 Br 0.311456 Electronic spatial extent (au): = 884.5845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6840 Y= -1.0164 Z= -0.1418 Tot= 1.2333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7420 YY= -59.7401 ZZ= -50.4759 XY= 3.2151 XZ= 0.8264 YZ= -2.1805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2440 YY= -6.7541 ZZ= 2.5101 XY= 3.2151 XZ= 0.8264 YZ= -2.1805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2377 YYY= -46.2199 ZZZ= -1.8964 XYY= 10.2295 XXY= -10.9821 XXZ= -3.5259 XZZ= 0.5266 YZZ= -9.1482 YYZ= -4.8000 XYZ= 1.5568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0360 YYYY= -336.2893 ZZZZ= -100.9553 XXXY= 14.1757 XXXZ= 2.0955 YYYX= 33.6247 YYYZ= -4.8449 ZZZX= 1.6355 ZZZY= -5.9175 XXYY= -197.6400 XXZZ= -152.5256 YYZZ= -68.2671 XXYZ= -4.5655 YYXZ= 4.5240 ZZXY= 3.3889 N-N= 5.297596486289D+02 E-N=-7.647549971024D+03 KE= 2.756110614063D+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 0.001831050 -0.000302046 -0.002355315 2 6 -0.074220022 0.065260070 0.009837872 3 6 -1.347433572 2.234944138 0.892418786 4 6 -0.041907931 0.081160005 0.076565213 5 6 0.000949654 0.005468188 0.004098604 6 1 -0.003540137 0.001168539 -0.001006941 7 1 0.002604258 0.003483484 0.006931953 8 1 0.001308598 0.000882113 0.000082713 9 1 0.024516642 -0.049232661 -0.019757923 10 1 -0.005154418 0.002328796 -0.003791909 11 35 1.475749548 -2.413702600 -0.986969791 12 1 -0.034046552 0.065620699 0.020703115 13 1 -0.006885239 0.002468625 -0.002386574 14 1 0.008161269 -0.001958309 0.002807085 15 1 -0.000088047 0.001120817 0.000301186 16 1 -0.002286769 0.001115628 -0.000682875 17 1 0.000441667 0.000174514 0.003204800 ------------------------------------------------------------------- Cartesian Forces: Max 2.413702600 RMS 0.570836893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.996311394 RMS 0.331426977 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00332 0.00346 0.00422 0.00479 0.03319 Eigenvalues --- 0.03504 0.03940 0.04224 0.04780 0.04809 Eigenvalues --- 0.05075 0.05445 0.05480 0.05568 0.05772 Eigenvalues --- 0.08329 0.08743 0.09963 0.12202 0.12499 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17194 0.21784 0.21899 0.23184 Eigenvalues --- 0.29167 0.29264 0.29798 0.30205 0.33748 Eigenvalues --- 0.33873 0.33890 0.34000 0.34030 0.34137 Eigenvalues --- 0.34175 0.34273 0.34442 0.34518 7.64383 RFO step: Lambda=-1.05610728D+00 EMin= 3.32108235D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.05358850 RMS(Int)= 0.00932897 Iteration 2 RMS(Cart)= 0.00928050 RMS(Int)= 0.00014063 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00014009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89455 -0.00047 0.00000 -0.00029 -0.00029 2.89427 R2 2.07279 0.00076 0.00000 0.00045 0.00045 2.07324 R3 2.07330 -0.00171 0.00000 -0.00101 -0.00101 2.07229 R4 2.07035 -0.00157 0.00000 -0.00093 -0.00093 2.06943 R5 2.89657 0.06329 0.00000 0.03877 0.03877 2.93533 R6 2.07100 0.00456 0.00000 0.00269 0.00269 2.07369 R7 2.07757 -0.00153 0.00000 -0.00091 -0.00091 2.07667 R8 2.88369 0.06069 0.00000 0.03700 0.03700 2.92069 R9 2.08238 2.99631 0.00000 0.28431 0.28431 2.36670 R10 2.07517 0.02807 0.00000 0.01661 0.01661 2.09178 R11 2.87556 0.00397 0.00000 0.00241 0.00241 2.87797 R12 3.80172 -0.05837 0.00000 -0.04387 -0.04387 3.75785 R13 2.06465 -0.00003 0.00000 -0.00002 -0.00002 2.06463 R14 2.06590 -0.00103 0.00000 -0.00061 -0.00061 2.06529 R15 2.07544 -0.00415 0.00000 -0.00246 -0.00246 2.07299 R16 2.06872 0.00139 0.00000 0.00082 0.00082 2.06954 A1 1.94031 -0.00038 0.00000 -0.00025 -0.00025 1.94006 A2 1.94534 0.00314 0.00000 0.00216 0.00216 1.94750 A3 1.93986 -0.00474 0.00000 -0.00326 -0.00326 1.93660 A4 1.87765 0.00001 0.00000 0.00008 0.00008 1.87772 A5 1.87852 0.00168 0.00000 0.00109 0.00109 1.87961 A6 1.87910 0.00041 0.00000 0.00026 0.00026 1.87936 A7 1.96585 0.00651 0.00000 0.00421 0.00421 1.97006 A8 1.91926 -0.00711 0.00000 -0.00481 -0.00482 1.91444 A9 1.91238 0.00344 0.00000 0.00248 0.00249 1.91487 A10 1.90155 0.00457 0.00000 0.00336 0.00337 1.90492 A11 1.90486 -0.00959 0.00000 -0.00667 -0.00667 1.89819 A12 1.85666 0.00188 0.00000 0.00124 0.00124 1.85791 A13 2.01370 -0.07032 0.00000 -0.04560 -0.04580 1.96791 A14 1.90344 0.03833 0.00000 0.02616 0.02649 1.92993 A15 1.92207 -0.00461 0.00000 -0.00545 -0.00607 1.91599 A16 1.85814 0.02862 0.00000 0.01952 0.01989 1.87804 A17 1.90271 0.00658 0.00000 0.00213 0.00135 1.90406 A18 1.85646 0.00853 0.00000 0.00828 0.00818 1.86464 A19 1.98799 0.02884 0.00000 0.01881 0.01881 2.00680 A20 1.91673 -0.00473 0.00000 -0.00298 -0.00294 1.91379 A21 1.93409 -0.01369 0.00000 -0.00893 -0.00898 1.92511 A22 1.88646 -0.01641 0.00000 -0.01110 -0.01108 1.87537 A23 1.93691 -0.00034 0.00000 0.00043 0.00043 1.93734 A24 1.79068 0.00322 0.00000 0.00168 0.00165 1.79233 A25 1.94410 -0.00777 0.00000 -0.00535 -0.00534 1.93876 A26 1.90982 0.01055 0.00000 0.00722 0.00722 1.91704 A27 1.93715 0.00080 0.00000 0.00055 0.00055 1.93770 A28 1.89122 -0.00215 0.00000 -0.00149 -0.00148 1.88975 A29 1.89066 0.00149 0.00000 0.00090 0.00090 1.89156 A30 1.88948 -0.00300 0.00000 -0.00189 -0.00190 1.88758 D1 -1.04825 -0.00440 0.00000 -0.00318 -0.00317 -1.05143 D2 1.07625 0.00084 0.00000 0.00057 0.00057 1.07682 D3 3.11110 0.00101 0.00000 0.00073 0.00073 3.11183 D4 1.04649 -0.00253 0.00000 -0.00179 -0.00178 1.04470 D5 -3.11220 0.00271 0.00000 0.00196 0.00196 -3.11023 D6 -1.07735 0.00288 0.00000 0.00212 0.00212 -1.07523 D7 -3.14042 -0.00310 0.00000 -0.00221 -0.00221 3.14056 D8 -1.01591 0.00214 0.00000 0.00154 0.00153 -1.01438 D9 1.01893 0.00231 0.00000 0.00170 0.00169 1.02063 D10 -3.10955 -0.02446 0.00000 -0.01835 -0.01811 -3.12766 D11 -1.02007 -0.00596 0.00000 -0.00415 -0.00424 -1.02430 D12 1.01094 0.02395 0.00000 0.01793 0.01779 1.02873 D13 1.03912 -0.02301 0.00000 -0.01743 -0.01720 1.02192 D14 3.12861 -0.00452 0.00000 -0.00323 -0.00332 3.12528 D15 -1.12357 0.02540 0.00000 0.01885 0.01870 -1.10487 D16 -0.98146 -0.02251 0.00000 -0.01710 -0.01686 -0.99833 D17 1.10802 -0.00401 0.00000 -0.00290 -0.00299 1.10504 D18 3.13903 0.02590 0.00000 0.01918 0.01904 -3.12511 D19 3.05209 0.03434 0.00000 0.02556 0.02543 3.07752 D20 -1.11263 0.02957 0.00000 0.02202 0.02190 -1.09073 D21 0.85345 0.02326 0.00000 0.01746 0.01736 0.87081 D22 0.93790 0.00895 0.00000 0.00673 0.00678 0.94468 D23 3.05637 0.00418 0.00000 0.00319 0.00326 3.05962 D24 -1.26075 -0.00213 0.00000 -0.00137 -0.00128 -1.26203 D25 -1.05827 -0.01878 0.00000 -0.01391 -0.01388 -1.07215 D26 1.06019 -0.02355 0.00000 -0.01745 -0.01740 1.04279 D27 3.02626 -0.02986 0.00000 -0.02201 -0.02194 3.00432 D28 3.12099 -0.00249 0.00000 -0.00202 -0.00206 3.11893 D29 -1.07149 -0.00318 0.00000 -0.00253 -0.00257 -1.07406 D30 1.01271 0.00034 0.00000 0.00008 0.00005 1.01276 D31 0.98579 -0.00367 0.00000 -0.00263 -0.00261 0.98318 D32 3.07650 -0.00436 0.00000 -0.00314 -0.00313 3.07337 D33 -1.12248 -0.00083 0.00000 -0.00053 -0.00051 -1.12299 D34 -0.96503 0.00161 0.00000 0.00119 0.00121 -0.96382 D35 1.12568 0.00092 0.00000 0.00068 0.00069 1.12637 D36 -3.07331 0.00445 0.00000 0.00330 0.00331 -3.07000 Item Value Threshold Converged? Maximum Force 2.996311 0.000450 NO RMS Force 0.331427 0.000300 NO Maximum Displacement 0.245293 0.001800 NO RMS Displacement 0.059542 0.001200 NO Predicted change in Energy=-5.618807D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041020 0.017329 -0.000959 2 6 0 0.006566 0.003767 1.529822 3 6 0 1.455719 -0.013707 2.088773 4 6 0 1.500282 -0.047214 3.633328 5 6 0 2.895557 -0.153806 4.234360 6 1 0 2.854555 -0.149413 5.326489 7 1 0 3.369450 -1.089044 3.911688 8 1 0 3.528055 0.679013 3.909216 9 1 0 0.661220 1.601627 4.362505 10 1 0 0.848449 -0.836930 4.014307 11 35 0 2.076928 -1.017347 1.670067 12 1 0 2.006380 0.876929 1.729860 13 1 0 -0.520579 0.881830 1.923903 14 1 0 -0.529318 -0.877293 1.909558 15 1 0 0.462006 0.904701 -0.404923 16 1 0 0.450528 -0.865198 -0.427664 17 1 0 -1.075306 0.028404 -0.360624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531580 0.000000 3 C 2.570636 1.553311 0.000000 4 C 3.948141 2.580412 1.545561 0.000000 5 C 5.156617 3.960508 2.587722 1.522956 0.000000 6 H 6.065794 4.748599 3.529584 2.170552 1.092907 7 H 5.306993 4.263392 2.853373 2.157935 1.096978 8 H 5.335315 4.303296 2.844020 2.171493 1.095153 9 H 4.694993 3.317503 2.900067 1.988567 2.844333 10 H 4.200389 2.754669 2.180402 1.092557 2.169270 11 Br 2.889392 2.312735 1.252402 2.264525 2.826916 12 H 2.815403 2.191274 1.106923 2.175630 2.850539 13 H 2.163892 1.097350 2.175987 2.805198 4.252146 14 H 2.165377 1.098926 2.172158 2.789210 4.202131 15 H 1.097110 2.182279 2.837156 4.276871 5.344675 16 H 1.096609 2.187225 2.840406 4.273493 5.312129 17 H 1.095094 2.178265 3.522415 4.753002 6.075758 6 7 8 9 10 6 H 0.000000 7 H 1.774734 0.000000 8 H 1.774416 1.775158 0.000000 9 H 2.967512 3.844146 3.045559 0.000000 10 H 2.493785 2.535653 3.080489 2.470396 0.000000 11 Br 3.837634 2.588555 3.161834 4.014035 2.652766 12 H 3.835169 3.237805 2.665381 3.043922 3.081690 13 H 4.902305 4.792490 4.513761 2.803843 3.032847 14 H 4.863725 4.387910 4.783617 3.685020 2.515917 15 H 6.299565 5.573273 5.297488 4.822215 4.765732 16 H 6.277099 5.234520 5.537535 5.392155 4.459848 17 H 6.915105 6.265557 6.312350 5.272428 4.856918 11 12 13 14 15 11 Br 0.000000 12 H 1.896533 0.000000 13 H 3.227747 2.534403 0.000000 14 H 2.620971 3.088584 1.759203 0.000000 15 H 3.256966 2.634987 2.527731 3.084647 0.000000 16 H 2.658722 3.179716 3.086263 2.534334 1.770083 17 H 3.892799 3.819281 2.501024 2.504419 1.770082 16 17 16 H 0.000000 17 H 1.769516 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590876 0.391826 0.223095 2 6 0 1.306406 1.068159 -0.265214 3 6 0 0.020821 0.385798 0.277400 4 6 0 -1.273785 1.058425 -0.232823 5 6 0 -2.565655 0.376398 0.197648 6 1 0 -3.438940 0.915703 -0.177810 7 1 0 -2.596530 -0.646223 -0.198145 8 1 0 -2.636381 0.322031 1.289162 9 1 0 -1.348938 2.938524 0.410591 10 1 0 -1.236700 1.177448 -1.318244 11 35 0 -0.017058 -0.817984 -0.066090 12 1 0 0.026064 0.403376 1.384172 13 1 0 1.307433 2.123776 0.034536 14 1 0 1.275902 1.056600 -1.363655 15 1 0 2.660178 0.417044 1.317724 16 1 0 2.636809 -0.658821 -0.087680 17 1 0 3.476138 0.896340 -0.178162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3825856 1.8622962 1.4016810 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 503.9663480624 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 6.84D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999911 0.013276 -0.000136 0.001570 Ang= 1.53 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34115227. 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) = -2768.17816779 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0052 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 0.001192528 -0.000349120 -0.001411596 2 6 -0.036251535 0.041252127 0.008443798 3 6 -0.686509176 1.127526324 0.457609839 4 6 -0.031648209 0.066835334 0.046603601 5 6 -0.002964507 0.008097993 0.002479925 6 1 -0.001985383 0.000539805 -0.000658526 7 1 0.001168879 0.001683796 0.004014164 8 1 0.001081259 0.000304532 0.000351303 9 1 0.026474012 -0.053081721 -0.022050785 10 1 -0.005062611 0.003185594 -0.001180427 11 35 0.759691438 -1.232486591 -0.513384983 12 1 -0.026761509 0.036243477 0.016779854 13 1 -0.002304309 0.000668513 -0.000772577 14 1 0.005521881 -0.002034987 0.001517935 15 1 -0.000248271 0.000733643 0.000223128 16 1 -0.001582530 0.000820756 -0.000356363 17 1 0.000188043 0.000060526 0.001791709 ------------------------------------------------------------------- Cartesian Forces: Max 1.232486591 RMS 0.291345005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.536135029 RMS 0.170102801 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.38D-01 DEPred=-5.62D-01 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2232D-01 Trust test= 1.14D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09594087 RMS(Int)= 0.04077305 Iteration 2 RMS(Cart)= 0.02262342 RMS(Int)= 0.01862469 Iteration 3 RMS(Cart)= 0.01800318 RMS(Int)= 0.00085140 Iteration 4 RMS(Cart)= 0.00002399 RMS(Int)= 0.00085107 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00085107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89427 -0.00022 -0.00057 0.00000 -0.00057 2.89369 R2 2.07324 0.00040 0.00089 0.00000 0.00089 2.07413 R3 2.07229 -0.00123 -0.00203 0.00000 -0.00203 2.07026 R4 2.06943 -0.00077 -0.00185 0.00000 -0.00185 2.06758 R5 2.93533 0.02831 0.07753 0.00000 0.07753 3.01286 R6 2.07369 0.00136 0.00539 0.00000 0.00539 2.07908 R7 2.07667 -0.00054 -0.00181 0.00000 -0.00181 2.07486 R8 2.92069 0.02857 0.07400 0.00000 0.07400 2.99469 R9 2.36670 1.53614 0.56863 0.00000 0.56863 2.93532 R10 2.09178 0.01041 0.03323 0.00000 0.03323 2.12501 R11 2.87797 -0.00078 0.00482 0.00000 0.00482 2.88279 R12 3.75785 -0.06327 -0.08774 0.00000 -0.08774 3.67010 R13 2.06463 0.00031 -0.00004 0.00000 -0.00004 2.06460 R14 2.06529 -0.00058 -0.00122 0.00000 -0.00122 2.06407 R15 2.07299 -0.00211 -0.00491 0.00000 -0.00491 2.06807 R16 2.06954 0.00075 0.00164 0.00000 0.00164 2.07118 A1 1.94006 -0.00027 -0.00049 0.00000 -0.00050 1.93956 A2 1.94750 0.00203 0.00432 0.00000 0.00433 1.95183 A3 1.93660 -0.00281 -0.00652 0.00000 -0.00652 1.93007 A4 1.87772 0.00005 0.00016 0.00000 0.00015 1.87788 A5 1.87961 0.00093 0.00218 0.00000 0.00217 1.88178 A6 1.87936 0.00013 0.00052 0.00000 0.00053 1.87990 A7 1.97006 0.00578 0.00842 0.00000 0.00842 1.97849 A8 1.91444 -0.00402 -0.00964 0.00000 -0.00968 1.90477 A9 1.91487 0.00167 0.00497 0.00000 0.00502 1.91988 A10 1.90492 0.00114 0.00674 0.00000 0.00677 1.91169 A11 1.89819 -0.00657 -0.01333 0.00000 -0.01333 1.88487 A12 1.85791 0.00177 0.00248 0.00000 0.00252 1.86043 A13 1.96791 -0.04318 -0.09159 0.00000 -0.09267 1.87524 A14 1.92993 0.02132 0.05298 0.00000 0.05482 1.98475 A15 1.91599 -0.00474 -0.01214 0.00000 -0.01586 1.90013 A16 1.87804 0.02151 0.03979 0.00000 0.04193 1.91997 A17 1.90406 0.00103 0.00271 0.00000 -0.00199 1.90207 A18 1.86464 0.00693 0.01636 0.00000 0.01584 1.88048 A19 2.00680 0.02039 0.03763 0.00000 0.03767 2.04447 A20 1.91379 -0.00491 -0.00589 0.00000 -0.00565 1.90813 A21 1.92511 -0.00868 -0.01796 0.00000 -0.01827 1.90684 A22 1.87537 -0.01081 -0.02217 0.00000 -0.02209 1.85328 A23 1.93734 0.00010 0.00086 0.00000 0.00089 1.93823 A24 1.79233 0.00151 0.00330 0.00000 0.00313 1.79546 A25 1.93876 -0.00452 -0.01068 0.00000 -0.01066 1.92810 A26 1.91704 0.00560 0.01444 0.00000 0.01444 1.93148 A27 1.93770 0.00126 0.00110 0.00000 0.00106 1.93876 A28 1.88975 -0.00120 -0.00295 0.00000 -0.00289 1.88686 A29 1.89156 0.00060 0.00180 0.00000 0.00178 1.89334 A30 1.88758 -0.00181 -0.00380 0.00000 -0.00386 1.88371 D1 -1.05143 -0.00255 -0.00635 0.00000 -0.00632 -1.05774 D2 1.07682 -0.00003 0.00114 0.00000 0.00113 1.07795 D3 3.11183 0.00075 0.00146 0.00000 0.00144 3.11327 D4 1.04470 -0.00130 -0.00356 0.00000 -0.00353 1.04117 D5 -3.11023 0.00122 0.00392 0.00000 0.00391 -3.10632 D6 -1.07523 0.00200 0.00424 0.00000 0.00423 -1.07100 D7 3.14056 -0.00168 -0.00442 0.00000 -0.00440 3.13616 D8 -1.01438 0.00084 0.00307 0.00000 0.00305 -1.01133 D9 1.02063 0.00162 0.00338 0.00000 0.00336 1.02399 D10 -3.12766 -0.01634 -0.03622 0.00000 -0.03469 3.12084 D11 -1.02430 -0.00317 -0.00847 0.00000 -0.00895 -1.03326 D12 1.02873 0.01527 0.03559 0.00000 0.03465 1.06338 D13 1.02192 -0.01593 -0.03440 0.00000 -0.03293 0.98899 D14 3.12528 -0.00276 -0.00665 0.00000 -0.00720 3.11808 D15 -1.10487 0.01568 0.03741 0.00000 0.03640 -1.06847 D16 -0.99833 -0.01505 -0.03373 0.00000 -0.03224 -1.03057 D17 1.10504 -0.00188 -0.00598 0.00000 -0.00651 1.09853 D18 -3.12511 0.01656 0.03808 0.00000 0.03709 -3.08802 D19 3.07752 0.02268 0.05085 0.00000 0.04990 3.12742 D20 -1.09073 0.01909 0.04380 0.00000 0.04296 -1.04776 D21 0.87081 0.01354 0.03472 0.00000 0.03401 0.90482 D22 0.94468 0.00849 0.01356 0.00000 0.01381 0.95850 D23 3.05962 0.00490 0.00651 0.00000 0.00687 3.06649 D24 -1.26203 -0.00065 -0.00256 0.00000 -0.00208 -1.26410 D25 -1.07215 -0.01173 -0.02776 0.00000 -0.02741 -1.09956 D26 1.04279 -0.01532 -0.03481 0.00000 -0.03435 1.00843 D27 3.00432 -0.02087 -0.04389 0.00000 -0.04330 2.96102 D28 3.11893 -0.00260 -0.00411 0.00000 -0.00430 3.11464 D29 -1.07406 -0.00332 -0.00514 0.00000 -0.00538 -1.07944 D30 1.01276 -0.00116 0.00010 0.00000 -0.00010 1.01267 D31 0.98318 -0.00177 -0.00523 0.00000 -0.00510 0.97808 D32 3.07337 -0.00249 -0.00626 0.00000 -0.00619 3.06719 D33 -1.12299 -0.00033 -0.00102 0.00000 -0.00090 -1.12389 D34 -0.96382 0.00220 0.00242 0.00000 0.00254 -0.96128 D35 1.12637 0.00148 0.00138 0.00000 0.00145 1.12782 D36 -3.07000 0.00364 0.00663 0.00000 0.00674 -3.06326 Item Value Threshold Converged? Maximum Force 1.536135 0.000450 NO RMS Force 0.170103 0.000300 NO Maximum Displacement 0.489340 0.001800 NO RMS Displacement 0.119607 0.001200 NO Predicted change in Energy=-5.514464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119403 0.053378 0.005615 2 6 0 0.023099 0.009943 1.529628 3 6 0 1.538657 -0.045481 2.021490 4 6 0 1.523773 -0.054647 3.606116 5 6 0 2.873109 -0.124889 4.314303 6 1 0 2.737767 -0.097439 5.397799 7 1 0 3.394891 -1.052667 4.060070 8 1 0 3.515378 0.714112 4.023045 9 1 0 0.657765 1.560012 4.250160 10 1 0 0.855520 -0.845198 3.955557 11 35 0 2.323311 -1.276295 1.490286 12 1 0 2.070413 0.879411 1.666069 13 1 0 -0.472412 0.891260 1.963441 14 1 0 -0.496002 -0.870650 1.930407 15 1 0 0.369032 0.943058 -0.412223 16 1 0 0.329319 -0.825226 -0.470728 17 1 0 -1.174747 0.084968 -0.281328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531277 0.000000 3 C 2.612027 1.594339 0.000000 4 C 3.959205 2.562810 1.584723 0.000000 5 C 5.248971 3.986872 2.654065 1.525506 0.000000 6 H 6.104245 4.726912 3.583298 2.164657 1.092261 7 H 5.478339 4.347557 2.935274 2.168686 1.094378 8 H 5.457833 4.348448 2.913869 2.175158 1.096022 9 H 4.570568 3.194809 2.884536 1.942135 2.784018 10 H 4.166527 2.703575 2.201553 1.092539 2.172143 11 Br 3.152638 2.635704 1.553307 2.570685 3.098885 12 H 2.869622 2.228472 1.124506 2.221500 2.943821 13 H 2.158644 1.100202 2.219291 2.752795 4.213268 14 H 2.168059 1.097967 2.197507 2.748336 4.194046 15 H 1.097583 2.182008 2.875446 4.298359 5.454444 16 H 1.095536 2.189225 2.877786 4.317542 5.464235 17 H 1.094114 2.172562 3.561257 4.734314 6.127724 6 7 8 9 10 6 H 0.000000 7 H 1.770252 0.000000 8 H 1.775738 1.771270 0.000000 9 H 2.896658 3.788679 2.988826 0.000000 10 H 2.486374 2.549974 3.083966 2.431242 0.000000 11 Br 4.102455 2.793221 3.434765 4.293668 2.901347 12 H 3.914768 3.349389 2.769581 3.022634 3.113197 13 H 4.803914 4.809442 4.491750 2.636971 2.957569 14 H 4.803948 4.439328 4.793931 3.552541 2.434849 15 H 6.360023 5.756748 5.442748 4.711879 4.744684 16 H 6.385132 5.475179 5.719662 5.299436 4.457497 17 H 6.898806 6.404962 6.396931 5.105706 4.789404 11 12 13 14 15 11 Br 0.000000 12 H 2.177597 0.000000 13 H 3.569067 2.560182 0.000000 14 H 2.882148 3.117543 1.762377 0.000000 15 H 3.516288 2.686642 2.520811 3.086379 0.000000 16 H 2.832851 3.240849 3.084522 2.539423 1.769698 17 H 4.150670 3.867113 2.486437 2.503133 1.771074 16 17 16 H 0.000000 17 H 1.768203 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638142 0.624554 0.196714 2 6 0 1.310104 1.218961 -0.280576 3 6 0 0.033223 0.469013 0.310245 4 6 0 -1.252437 1.211273 -0.244259 5 6 0 -2.610680 0.656454 0.173498 6 1 0 -3.416472 1.263150 -0.245615 7 1 0 -2.735628 -0.369827 -0.185385 8 1 0 -2.714154 0.647286 1.264586 9 1 0 -1.223838 3.065123 0.333939 10 1 0 -1.179835 1.294182 -1.331225 11 35 0 -0.027452 -1.040497 -0.050951 12 1 0 0.048774 0.552736 1.431522 13 1 0 1.271682 2.283414 -0.005065 14 1 0 1.251744 1.176314 -1.376162 15 1 0 2.728415 0.684065 1.288959 16 1 0 2.738349 -0.428866 -0.086947 17 1 0 3.481678 1.168277 -0.239059 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0442512 1.8172934 1.2096113 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 461.3782936284 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.20D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999872 0.015433 -0.000313 0.004104 Ang= 1.83 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34113529. 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) = -2768.66294947 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0063 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 0.001694226 -0.000569246 -0.000067957 2 6 0.007501842 0.010564485 0.001118940 3 6 -0.175313780 0.277861909 0.122947865 4 6 -0.015541691 0.046814089 0.009604487 5 6 -0.007303217 0.010831284 -0.002331662 6 1 -0.000303898 0.000166030 0.000408325 7 1 0.000012396 -0.001683831 -0.000447493 8 1 0.000498077 -0.000528817 0.000795114 9 1 0.029525848 -0.057393046 -0.023845141 10 1 -0.004996876 0.004858218 0.001304884 11 35 0.175816388 -0.285736334 -0.122675018 12 1 -0.017151532 -0.002050140 0.011562725 13 1 0.004786411 -0.001955045 0.001168653 14 1 0.002282209 -0.001424835 0.000074911 15 1 -0.000566464 0.000101397 0.000244885 16 1 -0.000233191 -0.000017318 0.000150429 17 1 -0.000706747 0.000161200 -0.000013946 ------------------------------------------------------------------- Cartesian Forces: Max 0.285736334 RMS 0.071234964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.357179050 RMS 0.040356894 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.201 exceeds DXMaxT= 0.505 scaled by 0.840 Quartic linear search produced a step of 1.67976. Iteration 1 RMS(Cart)= 0.15547716 RMS(Int)= 0.08365326 Iteration 2 RMS(Cart)= 0.02726605 RMS(Int)= 0.06130558 Iteration 3 RMS(Cart)= 0.02132353 RMS(Int)= 0.03925053 Iteration 4 RMS(Cart)= 0.02134696 RMS(Int)= 0.01727607 Iteration 5 RMS(Cart)= 0.01650682 RMS(Int)= 0.00261498 Iteration 6 RMS(Cart)= 0.00002012 RMS(Int)= 0.00261493 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00261493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89369 -0.00034 -0.00096 0.00000 -0.00096 2.89273 R2 2.07413 -0.00026 0.00150 0.00000 0.00150 2.07563 R3 2.07026 -0.00015 -0.00340 0.00000 -0.00340 2.06686 R4 2.06758 0.00069 -0.00311 0.00000 -0.00311 2.06446 R5 3.01286 -0.01462 0.13024 0.00000 0.13024 3.14310 R6 2.07908 -0.00326 0.00905 0.00000 0.00905 2.08813 R7 2.07486 0.00009 -0.00304 0.00000 -0.00304 2.07182 R8 2.99469 -0.01455 0.12431 0.00000 0.12431 3.11900 R9 2.93532 0.35718 0.95516 0.00000 0.95516 3.89048 R10 2.12501 -0.01345 0.05581 0.00000 0.05581 2.18082 R11 2.88279 -0.00741 0.00810 0.00000 0.00810 2.89089 R12 3.67010 -0.06879 -0.14739 0.00000 -0.14739 3.52271 R13 2.06460 -0.00004 -0.00006 0.00000 -0.00006 2.06454 R14 2.06407 0.00045 -0.00205 0.00000 -0.00205 2.06203 R15 2.06807 0.00154 -0.00825 0.00000 -0.00825 2.05982 R16 2.07118 -0.00032 0.00276 0.00000 0.00276 2.07394 A1 1.93956 -0.00007 -0.00084 0.00000 -0.00087 1.93869 A2 1.95183 0.00005 0.00727 0.00000 0.00727 1.95910 A3 1.93007 -0.00032 -0.01095 0.00000 -0.01095 1.91912 A4 1.87788 0.00030 0.00026 0.00000 0.00024 1.87812 A5 1.88178 -0.00005 0.00364 0.00000 0.00361 1.88539 A6 1.87990 0.00011 0.00089 0.00000 0.00092 1.88082 A7 1.97849 0.00292 0.01415 0.00000 0.01415 1.99264 A8 1.90477 0.00141 -0.01625 0.00000 -0.01636 1.88841 A9 1.91988 -0.00024 0.00843 0.00000 0.00856 1.92844 A10 1.91169 -0.00362 0.01137 0.00000 0.01148 1.92317 A11 1.88487 -0.00194 -0.02239 0.00000 -0.02238 1.86249 A12 1.86043 0.00135 0.00423 0.00000 0.00435 1.86477 A13 1.87524 -0.00039 -0.15566 0.00000 -0.15831 1.71692 A14 1.98475 -0.00081 0.09208 0.00000 0.09665 2.08140 A15 1.90013 -0.00501 -0.02665 0.00000 -0.03781 1.86232 A16 1.91997 0.00436 0.07044 0.00000 0.07630 1.99627 A17 1.90207 -0.00487 -0.00335 0.00000 -0.01759 1.88448 A18 1.88048 0.00630 0.02661 0.00000 0.02579 1.90627 A19 2.04447 0.00577 0.06327 0.00000 0.06335 2.10782 A20 1.90813 -0.00433 -0.00950 0.00000 -0.00880 1.89934 A21 1.90684 -0.00127 -0.03069 0.00000 -0.03158 1.87526 A22 1.85328 -0.00189 -0.03711 0.00000 -0.03685 1.81644 A23 1.93823 0.00177 0.00149 0.00000 0.00153 1.93975 A24 1.79546 -0.00112 0.00525 0.00000 0.00474 1.80020 A25 1.92810 -0.00056 -0.01791 0.00000 -0.01783 1.91026 A26 1.93148 -0.00123 0.02425 0.00000 0.02426 1.95574 A27 1.93876 0.00184 0.00177 0.00000 0.00165 1.94041 A28 1.88686 0.00047 -0.00485 0.00000 -0.00465 1.88221 A29 1.89334 -0.00050 0.00299 0.00000 0.00293 1.89628 A30 1.88371 -0.00003 -0.00649 0.00000 -0.00666 1.87705 D1 -1.05774 0.00005 -0.01061 0.00000 -0.01052 -1.06826 D2 1.07795 -0.00159 0.00189 0.00000 0.00185 1.07980 D3 3.11327 0.00073 0.00242 0.00000 0.00239 3.11566 D4 1.04117 0.00042 -0.00593 0.00000 -0.00583 1.03535 D5 -3.10632 -0.00122 0.00657 0.00000 0.00654 -3.09978 D6 -1.07100 0.00109 0.00710 0.00000 0.00707 -1.06392 D7 3.13616 0.00037 -0.00738 0.00000 -0.00731 3.12885 D8 -1.01133 -0.00127 0.00512 0.00000 0.00506 -1.00627 D9 1.02399 0.00105 0.00565 0.00000 0.00559 1.02958 D10 3.12084 -0.00452 -0.05826 0.00000 -0.05316 3.06767 D11 -1.03326 0.00021 -0.01504 0.00000 -0.01631 -1.04957 D12 1.06338 0.00415 0.05820 0.00000 0.05471 1.11809 D13 0.98899 -0.00569 -0.05531 0.00000 -0.05041 0.93858 D14 3.11808 -0.00096 -0.01209 0.00000 -0.01356 3.10452 D15 -1.06847 0.00298 0.06115 0.00000 0.05746 -1.01100 D16 -1.03057 -0.00430 -0.05415 0.00000 -0.04920 -1.07976 D17 1.09853 0.00043 -0.01093 0.00000 -0.01235 1.08618 D18 -3.08802 0.00437 0.06231 0.00000 0.05868 -3.02934 D19 3.12742 0.00707 0.08383 0.00000 0.08035 -3.07541 D20 -1.04776 0.00518 0.07217 0.00000 0.06904 -0.97873 D21 0.90482 0.00096 0.05714 0.00000 0.05439 0.95921 D22 0.95850 0.00558 0.02321 0.00000 0.02367 0.98217 D23 3.06649 0.00369 0.01154 0.00000 0.01236 3.07885 D24 -1.26410 -0.00052 -0.00349 0.00000 -0.00229 -1.26639 D25 -1.09956 -0.00171 -0.04604 0.00000 -0.04411 -1.14367 D26 1.00843 -0.00360 -0.05770 0.00000 -0.05543 0.95300 D27 2.96102 -0.00781 -0.07274 0.00000 -0.07007 2.89095 D28 3.11464 -0.00252 -0.00721 0.00000 -0.00776 3.10688 D29 -1.07944 -0.00309 -0.00904 0.00000 -0.00976 -1.08920 D30 1.01267 -0.00274 -0.00016 0.00000 -0.00075 1.01192 D31 0.97808 0.00077 -0.00856 0.00000 -0.00818 0.96990 D32 3.06719 0.00021 -0.01039 0.00000 -0.01018 3.05701 D33 -1.12389 0.00056 -0.00151 0.00000 -0.00117 -1.12506 D34 -0.96128 0.00226 0.00427 0.00000 0.00464 -0.95664 D35 1.12782 0.00169 0.00244 0.00000 0.00265 1.13047 D36 -3.06326 0.00204 0.01132 0.00000 0.01166 -3.05160 Item Value Threshold Converged? Maximum Force 0.357179 0.000450 NO RMS Force 0.040357 0.000300 NO Maximum Displacement 0.813845 0.001800 NO RMS Displacement 0.202820 0.001200 NO Predicted change in Energy=-6.217157D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238169 0.117074 0.042992 2 6 0 0.061045 0.016726 1.540875 3 6 0 1.678892 -0.111102 1.905089 4 6 0 1.558721 -0.070258 3.550707 5 6 0 2.812507 -0.070934 4.427224 6 1 0 2.521993 -0.005511 5.476980 7 1 0 3.400726 -0.979671 4.299487 8 1 0 3.462974 0.780417 4.189396 9 1 0 0.657666 1.483512 4.049617 10 1 0 0.869336 -0.863740 3.848545 11 35 0 2.752458 -1.706963 1.170815 12 1 0 2.175282 0.871839 1.559784 13 1 0 -0.373355 0.901916 2.039615 14 1 0 -0.429742 -0.863685 1.972158 15 1 0 0.227509 1.010793 -0.393864 16 1 0 0.128194 -0.751533 -0.511584 17 1 0 -1.316568 0.184769 -0.118128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530769 0.000000 3 C 2.682274 1.663257 0.000000 4 C 3.945627 2.507993 1.650505 0.000000 5 C 5.344480 3.988639 2.765476 1.529791 0.000000 6 H 6.096044 4.642164 3.671562 2.154672 1.091177 7 H 5.706327 4.444797 3.074454 2.186478 1.090010 8 H 5.597424 4.378472 3.032460 2.181227 1.097482 9 H 4.326976 2.966683 2.860891 1.864140 2.683698 10 H 4.082989 2.598826 2.235814 1.092508 2.176999 11 Br 3.680074 3.217414 2.058756 3.125332 3.644777 12 H 2.948741 2.280696 1.154041 2.287241 3.084978 13 H 2.149594 1.104992 2.292602 2.638455 4.098394 14 H 2.172619 1.096357 2.239915 2.659949 4.143426 15 H 1.098377 2.181535 2.941147 4.301214 5.576310 16 H 1.093734 2.192559 2.941960 4.360361 5.662205 17 H 1.092468 2.162948 3.626807 4.668262 6.146126 6 7 8 9 10 6 H 0.000000 7 H 1.762852 0.000000 8 H 1.777920 1.764626 0.000000 9 H 2.780337 3.695144 2.895451 0.000000 10 H 2.473789 2.573855 3.089723 2.365339 0.000000 11 Br 4.635851 3.276858 3.975390 4.780669 3.380446 12 H 4.029191 3.526440 2.929398 2.979358 3.155338 13 H 4.584969 4.784463 4.399289 2.332674 2.816745 14 H 4.661864 4.483570 4.772049 3.317775 2.282199 15 H 6.384696 6.004898 5.614943 4.489212 4.682291 16 H 6.492281 5.823051 5.963794 5.106890 4.424094 17 H 6.787929 6.566895 6.461701 4.791078 4.648875 11 12 13 14 15 11 Br 0.000000 12 H 2.671077 0.000000 13 H 4.163144 2.593587 0.000000 14 H 3.388165 3.157253 1.767789 0.000000 15 H 4.026137 2.762221 2.508926 3.089289 0.000000 16 H 3.260379 3.334137 3.081243 2.548106 1.769044 17 H 4.668725 3.934522 2.461666 2.501002 1.772715 16 17 16 H 0.000000 17 H 1.766014 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743595 0.887354 0.150752 2 6 0 1.376195 1.421601 -0.282896 3 6 0 0.085833 0.593425 0.361706 4 6 0 -1.128837 1.535419 -0.239451 5 6 0 -2.587720 1.261710 0.130690 6 1 0 -3.228065 2.011102 -0.337323 7 1 0 -2.918945 0.280325 -0.208859 8 1 0 -2.735511 1.303103 1.217388 9 1 0 -0.847043 3.297255 0.300498 10 1 0 -0.999775 1.584056 -1.323218 11 35 0 -0.120512 -1.415834 -0.036762 12 1 0 0.127247 0.751913 1.504063 13 1 0 1.319831 2.490097 -0.006947 14 1 0 1.271731 1.369088 -1.373001 15 1 0 2.868892 0.959938 1.239542 16 1 0 2.886889 -0.160058 -0.129690 17 1 0 3.538266 1.470302 -0.320582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8072489 1.7598210 0.9350030 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 407.7622311964 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.48D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999468 0.010493 -0.000915 0.030874 Ang= 3.74 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34111064. 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) = -2768.74572277 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0067 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 0.003558462 -0.000927707 0.000642044 2 6 0.032257140 -0.015169957 -0.017221878 3 6 -0.045013372 0.057177293 0.044067995 4 6 0.002657255 0.028911346 -0.014167730 5 6 -0.008164835 0.012237001 -0.009006733 6 1 0.000253754 0.000729045 0.001965785 7 1 0.000313735 -0.005803549 -0.004014558 8 1 -0.000624858 -0.001326435 0.001328498 9 1 0.034514513 -0.060593048 -0.022673546 10 1 -0.004264851 0.006120735 0.002041311 11 35 -0.020519101 0.021995128 0.012081571 12 1 -0.006077348 -0.036462854 0.005337122 13 1 0.013367586 -0.005490734 0.001053725 14 1 0.000075866 -0.000326523 -0.001062561 15 1 -0.001059744 -0.000638216 0.000435185 16 1 0.001130200 -0.001249846 0.000462303 17 1 -0.002404402 0.000818321 -0.001268534 ------------------------------------------------------------------- Cartesian Forces: Max 0.060593048 RMS 0.018955320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073255783 RMS 0.014504617 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00346 0.00422 0.00479 0.02792 Eigenvalues --- 0.03387 0.04194 0.04699 0.04791 0.04963 Eigenvalues --- 0.05387 0.05509 0.05595 0.05724 0.06417 Eigenvalues --- 0.06757 0.08554 0.09825 0.12376 0.13234 Eigenvalues --- 0.14687 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.21945 0.21974 0.24225 Eigenvalues --- 0.29255 0.29268 0.30058 0.30241 0.33746 Eigenvalues --- 0.33873 0.33998 0.34022 0.34033 0.34148 Eigenvalues --- 0.34177 0.34274 0.34442 0.34516 0.40789 RFO step: Lambda=-6.69511848D-02 EMin= 3.32125550D-03 Quartic linear search produced a step of -0.33893. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.14659580 RMS(Int)= 0.02462723 Iteration 2 RMS(Cart)= 0.02773798 RMS(Int)= 0.00150771 Iteration 3 RMS(Cart)= 0.00056755 RMS(Int)= 0.00138939 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00138939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89273 -0.00064 0.00033 -0.00107 -0.00074 2.89199 R2 2.07563 -0.00114 -0.00051 -0.00180 -0.00231 2.07332 R3 2.06686 0.00114 0.00115 0.00172 0.00287 2.06973 R4 2.06446 0.00261 0.00105 0.00414 0.00519 2.06966 R5 3.14310 -0.04370 -0.04414 -0.09158 -0.13572 3.00738 R6 2.08813 -0.00918 -0.00307 -0.01494 -0.01801 2.07013 R7 2.07182 -0.00019 0.00103 0.00013 0.00116 2.07298 R8 3.11900 -0.04668 -0.04213 -0.09336 -0.13550 2.98351 R9 3.89048 -0.03206 -0.32373 0.06366 -0.26008 3.63041 R10 2.18082 -0.03527 -0.01892 -0.06056 -0.07948 2.10135 R11 2.89089 -0.01231 -0.00274 -0.02405 -0.02680 2.86409 R12 3.52271 -0.07326 0.04995 -0.44417 -0.39421 3.12850 R13 2.06454 -0.00120 0.00002 -0.00155 -0.00153 2.06301 R14 2.06203 0.00187 0.00069 0.00289 0.00359 2.06561 R15 2.05982 0.00548 0.00280 0.00899 0.01179 2.07161 R16 2.07394 -0.00169 -0.00094 -0.00266 -0.00360 2.07034 A1 1.93869 0.00023 0.00029 0.00032 0.00061 1.93930 A2 1.95910 -0.00204 -0.00247 -0.00656 -0.00902 1.95008 A3 1.91912 0.00165 0.00371 0.00650 0.01022 1.92934 A4 1.87812 0.00071 -0.00008 0.00104 0.00095 1.87907 A5 1.88539 -0.00096 -0.00122 -0.00281 -0.00404 1.88135 A6 1.88082 0.00043 -0.00031 0.00151 0.00121 1.88203 A7 1.99264 0.00028 -0.00480 -0.00027 -0.00506 1.98758 A8 1.88841 0.00715 0.00554 0.02666 0.03203 1.92044 A9 1.92844 -0.00196 -0.00290 -0.00394 -0.00692 1.92152 A10 1.92317 -0.00914 -0.00389 -0.03881 -0.04255 1.88062 A11 1.86249 0.00225 0.00758 0.00906 0.01671 1.87920 A12 1.86477 0.00126 -0.00147 0.00693 0.00545 1.87023 A13 1.71692 0.05296 0.05366 0.12516 0.17668 1.89360 A14 2.08140 -0.02522 -0.03276 -0.07721 -0.10762 1.97377 A15 1.86232 -0.00314 0.01282 0.02982 0.03615 1.89847 A16 1.99627 -0.02218 -0.02586 -0.05381 -0.07588 1.92039 A17 1.88448 -0.00622 0.00596 0.01802 0.01659 1.90107 A18 1.90627 0.00740 -0.00874 -0.02192 -0.03091 1.87536 A19 2.10782 -0.00811 -0.02147 -0.01939 -0.04085 2.06698 A20 1.89934 -0.00339 0.00298 -0.02182 -0.01883 1.88050 A21 1.87526 0.00521 0.01070 0.01986 0.03105 1.90631 A22 1.81644 0.00576 0.01249 0.01621 0.02802 1.84446 A23 1.93975 0.00354 -0.00052 0.01357 0.01322 1.95298 A24 1.80020 -0.00278 -0.00161 -0.00954 -0.01109 1.78912 A25 1.91026 0.00204 0.00604 0.00941 0.01543 1.92570 A26 1.95574 -0.00697 -0.00822 -0.02467 -0.03286 1.92288 A27 1.94041 0.00225 -0.00056 0.00722 0.00660 1.94701 A28 1.88221 0.00223 0.00158 0.00645 0.00810 1.89031 A29 1.89628 -0.00134 -0.00099 -0.00179 -0.00289 1.89338 A30 1.87705 0.00188 0.00226 0.00375 0.00599 1.88304 D1 -1.06826 0.00268 0.00356 0.01308 0.01670 -1.05156 D2 1.07980 -0.00358 -0.00063 -0.01727 -0.01800 1.06180 D3 3.11566 0.00102 -0.00081 0.00442 0.00366 3.11931 D4 1.03535 0.00235 0.00198 0.01012 0.01216 1.04751 D5 -3.09978 -0.00391 -0.00222 -0.02023 -0.02254 -3.12232 D6 -1.06392 0.00068 -0.00240 0.00146 -0.00088 -1.06481 D7 3.12885 0.00267 0.00248 0.01217 0.01470 -3.13964 D8 -1.00627 -0.00359 -0.00171 -0.01819 -0.02001 -1.02628 D9 1.02958 0.00100 -0.00190 0.00351 0.00165 1.03123 D10 3.06767 0.00597 0.01802 0.03422 0.05477 3.12244 D11 -1.04957 0.00477 0.00553 0.01977 0.02439 -1.02519 D12 1.11809 -0.00665 -0.01854 -0.04129 -0.06129 1.05680 D13 0.93858 0.00336 0.01709 0.02898 0.04844 0.98702 D14 3.10452 0.00215 0.00460 0.01454 0.01806 3.12259 D15 -1.01100 -0.00926 -0.01948 -0.04652 -0.06761 -1.07861 D16 -1.07976 0.00529 0.01667 0.03558 0.05477 -1.02499 D17 1.08618 0.00408 0.00418 0.02113 0.02439 1.11057 D18 -3.02934 -0.00733 -0.01989 -0.03993 -0.06128 -3.09062 D19 -3.07541 -0.00650 -0.02723 -0.03651 -0.06515 -3.14055 D20 -0.97873 -0.00755 -0.02340 -0.04783 -0.07215 -1.05088 D21 0.95921 -0.00981 -0.01844 -0.05942 -0.07914 0.88007 D22 0.98217 -0.00012 -0.00802 0.00080 -0.00725 0.97493 D23 3.07885 -0.00118 -0.00419 -0.01053 -0.01425 3.06460 D24 -1.26639 -0.00344 0.00078 -0.02211 -0.02124 -1.28763 D25 -1.14367 0.00965 0.01495 0.05133 0.06711 -1.07657 D26 0.95300 0.00860 0.01879 0.04000 0.06010 1.01310 D27 2.89095 0.00634 0.02375 0.02842 0.05311 2.94406 D28 3.10688 -0.00243 0.00263 -0.01261 -0.00994 3.09693 D29 -1.08920 -0.00271 0.00331 -0.01396 -0.01069 -1.09989 D30 1.01192 -0.00352 0.00025 -0.02108 -0.02086 0.99106 D31 0.96990 0.00262 0.00277 0.01583 0.01881 0.98871 D32 3.05701 0.00235 0.00345 0.01448 0.01806 3.07507 D33 -1.12506 0.00153 0.00040 0.00736 0.00789 -1.11717 D34 -0.95664 0.00144 -0.00157 0.01301 0.01134 -0.94530 D35 1.13047 0.00116 -0.00090 0.01166 0.01060 1.14106 D36 -3.05160 0.00035 -0.00395 0.00455 0.00042 -3.05118 Item Value Threshold Converged? Maximum Force 0.073256 0.000450 NO RMS Force 0.014505 0.000300 NO Maximum Displacement 0.493135 0.001800 NO RMS Displacement 0.152538 0.001200 NO Predicted change in Energy=-3.874796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138349 0.081075 0.013624 2 6 0 0.006171 0.029902 1.536301 3 6 0 1.515449 -0.014855 2.039048 4 6 0 1.517056 -0.036385 3.617704 5 6 0 2.850243 -0.078287 4.337380 6 1 0 2.699062 -0.043599 5.419394 7 1 0 3.382486 -1.005136 4.093604 8 1 0 3.489991 0.763027 4.048923 9 1 0 0.768831 1.344247 4.141913 10 1 0 0.840942 -0.819029 3.967198 11 35 0 2.491502 -1.523544 1.359405 12 1 0 2.036190 0.903718 1.690391 13 1 0 -0.470529 0.906605 1.988175 14 1 0 -0.503585 -0.856423 1.933701 15 1 0 0.346775 0.974178 -0.399616 16 1 0 0.312636 -0.794133 -0.466170 17 1 0 -1.195402 0.112289 -0.271268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530376 0.000000 3 C 2.616599 1.591439 0.000000 4 C 3.967815 2.572821 1.578804 0.000000 5 C 5.258512 3.993306 2.658577 1.515612 0.000000 6 H 6.106454 4.726041 3.581690 2.154826 1.093074 7 H 5.497487 4.360115 2.947488 2.155177 1.096248 8 H 5.469328 4.357493 2.922929 2.171977 1.095579 9 H 4.411501 3.016349 2.612783 1.655530 2.528654 10 H 4.171324 2.706803 2.195316 1.091699 2.173252 11 Br 3.361851 2.936215 1.921129 2.874214 3.329535 12 H 2.866515 2.215462 1.111984 2.206316 2.938293 13 H 2.165801 1.095464 2.189928 2.737716 4.185249 14 H 2.167716 1.096973 2.189938 2.755235 4.198968 15 H 1.097153 2.180698 2.879421 4.304609 5.460235 16 H 1.095254 2.186972 2.886200 4.324678 5.479597 17 H 1.095216 2.172066 3.564048 4.743800 6.135406 6 7 8 9 10 6 H 0.000000 7 H 1.774639 0.000000 8 H 1.776064 1.771991 0.000000 9 H 2.698864 3.514702 2.784094 0.000000 10 H 2.482493 2.551482 3.086590 2.171518 0.000000 11 Br 4.326295 2.922061 3.668637 4.351342 3.165639 12 H 3.904134 3.351368 2.774167 2.794677 3.095209 13 H 4.766808 4.788874 4.466880 2.523119 2.935013 14 H 4.802883 4.448465 4.800566 3.367223 2.438085 15 H 6.358458 5.772543 5.451045 4.576086 4.746457 16 H 6.395169 5.500912 5.736410 5.100511 4.464804 17 H 6.897447 6.423223 6.406279 4.985187 4.793604 11 12 13 14 15 11 Br 0.000000 12 H 2.491679 0.000000 13 H 3.882603 2.524346 0.000000 14 H 3.121764 3.099637 1.764179 0.000000 15 H 3.732643 2.688348 2.524697 3.085219 0.000000 16 H 2.934658 3.241002 3.087016 2.535642 1.769893 17 H 4.350667 3.862337 2.502291 2.505774 1.771337 16 17 16 H 0.000000 17 H 1.770245 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644147 0.791779 0.203485 2 6 0 1.317001 1.365566 -0.298015 3 6 0 0.033688 0.653812 0.317771 4 6 0 -1.255526 1.358842 -0.259707 5 6 0 -2.613959 0.854286 0.184322 6 1 0 -3.407888 1.461824 -0.257701 7 1 0 -2.755277 -0.184080 -0.137524 8 1 0 -2.718476 0.885940 1.274445 9 1 0 -1.202152 2.952115 0.186850 10 1 0 -1.177713 1.415334 -1.347163 11 35 0 -0.029023 -1.231675 -0.045193 12 1 0 0.049731 0.780388 1.422412 13 1 0 1.254748 2.432528 -0.057686 14 1 0 1.255998 1.275658 -1.389594 15 1 0 2.732534 0.893772 1.292305 16 1 0 2.744076 -0.271406 -0.039891 17 1 0 3.488115 1.320843 -0.251826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2976976 1.8087511 1.0697489 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.8079882089 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.41D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999540 -0.001895 0.000629 -0.030271 Ang= -3.48 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34112348. 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) = -2768.80462459 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000243729 0.000470184 -0.000303823 2 6 0.023063826 -0.008313456 -0.002033982 3 6 -0.035532019 0.041336175 0.031249248 4 6 -0.027297531 0.055332984 0.003257834 5 6 -0.000850025 0.002922885 -0.002612554 6 1 0.000394304 0.000173171 0.000511651 7 1 0.000180544 -0.000326548 -0.000172221 8 1 0.000242014 -0.000257285 0.000454405 9 1 0.034854598 -0.067284958 -0.029107571 10 1 -0.002117536 0.002022216 0.001534007 11 35 0.006882875 -0.014556360 -0.006869672 12 1 -0.002314399 -0.012615420 0.001489022 13 1 0.003027217 0.000568752 0.001601957 14 1 -0.000136313 -0.000060986 0.000023586 15 1 -0.000382163 0.000038415 -0.000034489 16 1 0.000087756 0.000181066 0.001104046 17 1 -0.000346877 0.000369166 -0.000091445 ------------------------------------------------------------------- Cartesian Forces: Max 0.067284958 RMS 0.017419305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081081728 RMS 0.010273454 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.89D-02 DEPred=-3.87D-02 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 8.4853D-01 1.8500D+00 Trust test= 1.52D+00 RLast= 6.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00346 0.00423 0.00479 0.02511 Eigenvalues --- 0.02935 0.03430 0.04749 0.04795 0.04988 Eigenvalues --- 0.05377 0.05433 0.05542 0.05594 0.05728 Eigenvalues --- 0.08533 0.08549 0.09457 0.12410 0.12956 Eigenvalues --- 0.15972 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.16210 0.21426 0.21959 0.22761 Eigenvalues --- 0.26947 0.29264 0.29499 0.30671 0.33630 Eigenvalues --- 0.33774 0.33914 0.34005 0.34031 0.34174 Eigenvalues --- 0.34271 0.34434 0.34478 0.34801 0.35798 RFO step: Lambda=-6.14609908D-02 EMin= 3.32202184D-03 Quartic linear search produced a step of 0.79502. Iteration 1 RMS(Cart)= 0.08555411 RMS(Int)= 0.08832560 Iteration 2 RMS(Cart)= 0.02199842 RMS(Int)= 0.06621935 Iteration 3 RMS(Cart)= 0.02112088 RMS(Int)= 0.04415042 Iteration 4 RMS(Cart)= 0.02112044 RMS(Int)= 0.02211447 Iteration 5 RMS(Cart)= 0.02105057 RMS(Int)= 0.00209097 Iteration 6 RMS(Cart)= 0.00004723 RMS(Int)= 0.00209026 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00209026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89199 -0.00060 -0.00059 -0.00174 -0.00233 2.88966 R2 2.07332 -0.00012 -0.00184 0.00084 -0.00100 2.07232 R3 2.06973 -0.00059 0.00228 -0.00345 -0.00117 2.06856 R4 2.06966 0.00037 0.00413 -0.00160 0.00253 2.07219 R5 3.00738 -0.02451 -0.10790 -0.02871 -0.13661 2.87077 R6 2.07013 -0.00020 -0.01431 0.00943 -0.00488 2.06524 R7 2.07298 0.00012 0.00092 0.00012 0.00104 2.07402 R8 2.98351 -0.02603 -0.10772 -0.03199 -0.13971 2.84380 R9 3.63041 0.01736 -0.20677 0.11276 -0.09401 3.53640 R10 2.10135 -0.01197 -0.06319 0.00088 -0.06230 2.03904 R11 2.86409 -0.00096 -0.02130 0.01197 -0.00933 2.85476 R12 3.12850 -0.08108 -0.31341 -0.68414 -0.99755 2.13095 R13 2.06301 0.00035 -0.00121 0.00221 0.00100 2.06401 R14 2.06561 0.00046 0.00285 -0.00044 0.00241 2.06803 R15 2.07161 0.00040 0.00937 -0.00496 0.00442 2.07602 R16 2.07034 -0.00018 -0.00286 0.00131 -0.00154 2.06880 A1 1.93930 0.00038 0.00048 0.00214 0.00261 1.94190 A2 1.95008 -0.00136 -0.00717 -0.00376 -0.01092 1.93916 A3 1.92934 0.00019 0.00812 -0.00366 0.00447 1.93381 A4 1.87907 0.00051 0.00075 0.00239 0.00313 1.88219 A5 1.88135 -0.00030 -0.00322 0.00038 -0.00285 1.87849 A6 1.88203 0.00062 0.00096 0.00281 0.00381 1.88584 A7 1.98758 0.00198 -0.00402 0.01111 0.00707 1.99465 A8 1.92044 0.00112 0.02547 -0.01141 0.01389 1.93433 A9 1.92152 -0.00057 -0.00550 0.00369 -0.00195 1.91958 A10 1.88062 -0.00337 -0.03383 0.00087 -0.03276 1.84785 A11 1.87920 0.00010 0.01328 -0.00330 0.01002 1.88922 A12 1.87023 0.00062 0.00433 -0.00152 0.00284 1.87306 A13 1.89360 0.01142 0.14046 -0.03611 0.10099 1.99459 A14 1.97377 -0.00668 -0.08556 0.01531 -0.06635 1.90742 A15 1.89847 -0.00112 0.02874 -0.01108 0.00779 1.90625 A16 1.92039 -0.00290 -0.06033 0.02460 -0.02952 1.89087 A17 1.90107 -0.00199 0.01319 -0.00364 -0.00147 1.89961 A18 1.87536 0.00118 -0.02458 0.01057 -0.01497 1.86038 A19 2.06698 -0.00147 -0.03248 0.01062 -0.02187 2.04510 A20 1.88050 -0.00479 -0.01497 -0.02929 -0.04385 1.83665 A21 1.90631 0.00219 0.02468 0.00098 0.02611 1.93241 A22 1.84446 0.00381 0.02228 0.01207 0.03310 1.87756 A23 1.95298 0.00095 0.01051 0.00289 0.01342 1.96640 A24 1.78912 -0.00093 -0.00881 -0.00028 -0.00913 1.77999 A25 1.92570 0.00055 0.01227 -0.00364 0.00862 1.93432 A26 1.92288 -0.00030 -0.02612 0.01619 -0.00989 1.91299 A27 1.94701 0.00067 0.00525 -0.00077 0.00440 1.95141 A28 1.89031 -0.00012 0.00644 -0.00527 0.00130 1.89161 A29 1.89338 -0.00061 -0.00230 -0.00254 -0.00496 1.88843 A30 1.88304 -0.00023 0.00477 -0.00439 0.00034 1.88338 D1 -1.05156 0.00107 0.01328 0.00191 0.01526 -1.03630 D2 1.06180 -0.00110 -0.01431 0.00232 -0.01209 1.04971 D3 3.11931 -0.00000 0.00291 -0.00423 -0.00128 3.11803 D4 1.04751 0.00105 0.00967 0.00387 0.01361 1.06112 D5 -3.12232 -0.00111 -0.01792 0.00427 -0.01374 -3.13606 D6 -1.06481 -0.00002 -0.00070 -0.00228 -0.00293 -1.06774 D7 -3.13964 0.00107 0.01168 0.00245 0.01418 -3.12546 D8 -1.02628 -0.00110 -0.01591 0.00285 -0.01317 -1.03945 D9 1.03123 -0.00001 0.00131 -0.00370 -0.00236 1.02887 D10 3.12244 0.00083 0.04354 -0.02767 0.01949 -3.14126 D11 -1.02519 0.00087 0.01939 -0.01199 0.00575 -1.01943 D12 1.05680 -0.00262 -0.04872 0.00339 -0.04717 1.00963 D13 0.98702 0.00055 0.03851 -0.02105 0.02093 1.00795 D14 3.12259 0.00058 0.01436 -0.00536 0.00719 3.12978 D15 -1.07861 -0.00290 -0.05375 0.01001 -0.04573 -1.12434 D16 -1.02499 0.00148 0.04355 -0.01805 0.02913 -0.99586 D17 1.11057 0.00151 0.01939 -0.00237 0.01540 1.12597 D18 -3.09062 -0.00198 -0.04872 0.01301 -0.03752 -3.12815 D19 -3.14055 -0.00109 -0.05179 0.03535 -0.01839 3.12424 D20 -1.05088 -0.00090 -0.05736 0.03492 -0.02334 -1.07422 D21 0.88007 -0.00331 -0.06292 0.02062 -0.04390 0.83617 D22 0.97493 0.00152 -0.00576 0.02432 0.01840 0.99332 D23 3.06460 0.00171 -0.01133 0.02389 0.01345 3.07805 D24 -1.28763 -0.00070 -0.01689 0.00959 -0.00711 -1.29474 D25 -1.07657 0.00294 0.05335 -0.00052 0.05354 -1.02303 D26 1.01310 0.00313 0.04778 -0.00095 0.04859 1.06169 D27 2.94406 0.00072 0.04222 -0.01525 0.02803 2.97209 D28 3.09693 -0.00232 -0.00791 -0.01643 -0.02453 3.07240 D29 -1.09989 -0.00231 -0.00850 -0.01500 -0.02380 -1.12369 D30 0.99106 -0.00236 -0.01659 -0.01024 -0.02711 0.96395 D31 0.98871 0.00187 0.01495 0.00539 0.02086 1.00957 D32 3.07507 0.00187 0.01436 0.00683 0.02159 3.09666 D33 -1.11717 0.00182 0.00627 0.01158 0.01828 -1.09888 D34 -0.94530 0.00049 0.00902 -0.00206 0.00683 -0.93847 D35 1.14106 0.00049 0.00842 -0.00063 0.00756 1.14862 D36 -3.05118 0.00044 0.00034 0.00412 0.00425 -3.04692 Item Value Threshold Converged? Maximum Force 0.081082 0.000450 NO RMS Force 0.010273 0.000300 NO Maximum Displacement 0.753822 0.001800 NO RMS Displacement 0.133240 0.001200 NO Predicted change in Energy=-7.530888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064244 0.083244 0.035720 2 6 0 -0.003323 0.046262 1.563202 3 6 0 1.405189 0.034397 2.132201 4 6 0 1.465065 -0.002451 3.635431 5 6 0 2.835194 -0.039332 4.270665 6 1 0 2.759740 0.006559 5.361448 7 1 0 3.343087 -0.974403 3.997581 8 1 0 3.461250 0.794020 3.935880 9 1 0 0.957473 0.945342 3.975473 10 1 0 0.797342 -0.771482 4.030016 11 35 0 2.327020 -1.453296 1.469572 12 1 0 1.936474 0.906456 1.783603 13 1 0 -0.491955 0.924281 1.992977 14 1 0 -0.532931 -0.838788 1.938386 15 1 0 0.438887 0.973253 -0.360921 16 1 0 0.419124 -0.797203 -0.399475 17 1 0 -1.103922 0.106792 -0.312050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529144 0.000000 3 C 2.560636 1.519147 0.000000 4 C 3.912039 2.540210 1.504873 0.000000 5 C 5.133860 3.923628 2.573591 1.510673 0.000000 6 H 6.028611 4.697102 3.501944 2.157637 1.094352 7 H 5.331497 4.262208 2.872762 2.145416 1.098585 8 H 5.305239 4.265209 2.838604 2.170113 1.094761 9 H 4.160381 2.747822 2.104262 1.127648 2.140690 10 H 4.174600 2.719364 2.149562 1.092227 2.178713 11 Br 3.183556 2.772713 1.871384 2.745698 3.178624 12 H 2.781303 2.133383 1.079015 2.116035 2.808503 13 H 2.172818 1.092879 2.100104 2.717796 4.145640 14 H 2.165629 1.097526 2.134556 2.751620 4.174077 15 H 1.096623 2.181080 2.833875 4.239795 5.312174 16 H 1.094635 2.177613 2.841350 4.243358 5.312435 17 H 1.096553 2.175213 3.503605 4.711076 6.044771 6 7 8 9 10 6 H 0.000000 7 H 1.778402 0.000000 8 H 1.773260 1.773440 0.000000 9 H 2.459757 3.062199 2.508658 0.000000 10 H 2.495809 2.554025 3.091288 1.725138 0.000000 11 Br 4.179129 2.766326 3.524143 3.729431 3.059518 12 H 3.780021 3.227676 2.640054 2.400885 3.026462 13 H 4.770988 4.725567 4.406776 2.455927 2.947444 14 H 4.824277 4.391149 4.754948 3.090978 2.479732 15 H 6.250308 5.587868 5.256358 4.367381 4.738450 16 H 6.269988 5.283470 5.530084 4.739879 4.445683 17 H 6.864875 6.286318 6.273595 4.830670 4.820758 11 12 13 14 15 11 Br 0.000000 12 H 2.412379 0.000000 13 H 3.724707 2.437504 0.000000 14 H 2.962554 3.027837 1.764390 0.000000 15 H 3.578251 2.616526 2.531739 3.084596 0.000000 16 H 2.750247 3.157631 3.085029 2.524626 1.770986 17 H 4.168862 3.778258 2.521100 2.506914 1.770143 16 17 16 H 0.000000 17 H 1.773280 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568628 0.709557 0.251533 2 6 0 1.275996 1.306784 -0.305875 3 6 0 0.008096 0.703132 0.273643 4 6 0 -1.263979 1.290616 -0.275292 5 6 0 -2.565204 0.721518 0.239561 6 1 0 -3.419057 1.267934 -0.172716 7 1 0 -2.650860 -0.332016 -0.059803 8 1 0 -2.625159 0.767107 1.331728 9 1 0 -1.233301 2.381446 0.008851 10 1 0 -1.228070 1.339200 -1.365847 11 35 0 -0.004967 -1.139339 -0.053782 12 1 0 0.014211 0.825533 1.345675 13 1 0 1.220404 2.377785 -0.095517 14 1 0 1.246741 1.186057 -1.396348 15 1 0 2.630686 0.840195 1.338576 16 1 0 2.631610 -0.362281 0.038406 17 1 0 3.445417 1.196285 -0.192050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6332339 1.8813147 1.1679932 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 447.5240147991 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.36D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999972 -0.000351 0.000113 -0.007481 Ang= -0.86 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34113450. 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) = -2768.87180433 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0064 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 -0.003376347 0.001816437 -0.001839727 2 6 -0.003460722 -0.001811181 0.000456990 3 6 -0.014039572 0.017164017 0.008359145 4 6 -0.026094917 0.031900599 0.020124845 5 6 0.008124665 -0.009591227 0.000923403 6 1 0.000011788 0.000342511 0.000289091 7 1 0.001487384 0.003205005 0.002851043 8 1 0.000251670 0.001101387 -0.000482064 9 1 0.006375648 -0.009262435 -0.004313148 10 1 0.003179144 -0.008845970 -0.000789246 11 35 0.026960917 -0.039242114 -0.020902954 12 1 0.006964329 0.008036561 -0.005104976 13 1 -0.004941417 0.003151013 -0.000416231 14 1 -0.001338152 0.000437855 -0.000183251 15 1 0.000244888 0.000316908 -0.000055354 16 1 -0.000853255 0.000997647 0.000523811 17 1 0.000503951 0.000282986 0.000558623 ------------------------------------------------------------------- Cartesian Forces: Max 0.039242114 RMS 0.010843090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051878522 RMS 0.007103464 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.72D-02 DEPred=-7.53D-02 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1317D+00 Trust test= 8.92D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00346 0.00424 0.00479 0.02949 Eigenvalues --- 0.03393 0.04520 0.04751 0.04792 0.04976 Eigenvalues --- 0.05478 0.05521 0.05544 0.05747 0.07111 Eigenvalues --- 0.08613 0.09333 0.09668 0.12446 0.12911 Eigenvalues --- 0.15984 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16070 0.17063 0.21705 0.21946 0.24844 Eigenvalues --- 0.27718 0.29266 0.29576 0.31210 0.31552 Eigenvalues --- 0.33754 0.33864 0.33988 0.34030 0.34071 Eigenvalues --- 0.34175 0.34271 0.34443 0.34509 0.36710 RFO step: Lambda=-1.63004173D-02 EMin= 3.32230250D-03 Quartic linear search produced a step of -0.00355. Iteration 1 RMS(Cart)= 0.05133157 RMS(Int)= 0.00065518 Iteration 2 RMS(Cart)= 0.00081163 RMS(Int)= 0.00010350 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00010350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88966 0.00103 0.00001 0.00297 0.00298 2.89264 R2 2.07232 0.00039 0.00000 0.00046 0.00046 2.07278 R3 2.06856 -0.00139 0.00000 -0.00289 -0.00289 2.06567 R4 2.07219 -0.00065 -0.00001 -0.00041 -0.00042 2.07176 R5 2.87077 0.01266 0.00048 0.04925 0.04974 2.92051 R6 2.06524 0.00458 0.00002 0.00670 0.00672 2.07196 R7 2.07402 0.00023 -0.00000 -0.00043 -0.00043 2.07359 R8 2.84380 0.01810 0.00050 0.06208 0.06258 2.90638 R9 3.53640 0.05188 0.00033 0.18095 0.18128 3.71769 R10 2.03904 0.01157 0.00022 0.02382 0.02404 2.06308 R11 2.85476 0.01058 0.00003 0.02422 0.02426 2.87901 R12 2.13095 -0.01196 0.00354 -0.17716 -0.17362 1.95732 R13 2.06401 0.00400 -0.00000 0.00926 0.00926 2.07327 R14 2.06803 0.00030 -0.00001 0.00167 0.00166 2.06969 R15 2.07602 -0.00275 -0.00002 -0.00480 -0.00482 2.07121 R16 2.06880 0.00113 0.00001 0.00227 0.00227 2.07107 A1 1.94190 -0.00006 -0.00001 -0.00106 -0.00107 1.94084 A2 1.93916 0.00021 0.00004 0.00145 0.00149 1.94066 A3 1.93381 -0.00056 -0.00002 -0.00261 -0.00263 1.93118 A4 1.88219 0.00007 -0.00001 0.00106 0.00105 1.88324 A5 1.87849 0.00018 0.00001 -0.00047 -0.00046 1.87803 A6 1.88584 0.00018 -0.00001 0.00174 0.00173 1.88757 A7 1.99465 0.00525 -0.00003 0.02335 0.02322 2.01787 A8 1.93433 -0.00462 -0.00005 -0.02470 -0.02467 1.90966 A9 1.91958 -0.00071 0.00001 0.00366 0.00332 1.92290 A10 1.84785 0.00086 0.00012 -0.00686 -0.00655 1.84131 A11 1.88922 -0.00121 -0.00004 0.00680 0.00651 1.89572 A12 1.87306 0.00027 -0.00001 -0.00355 -0.00358 1.86948 A13 1.99459 -0.01345 -0.00036 -0.01293 -0.01329 1.98131 A14 1.90742 0.00461 0.00024 0.01370 0.01392 1.92134 A15 1.90625 0.00275 -0.00003 0.01001 0.01004 1.91629 A16 1.89087 0.00779 0.00010 0.02335 0.02344 1.91430 A17 1.89961 0.00292 0.00001 0.01178 0.01184 1.91145 A18 1.86038 -0.00409 0.00005 -0.04896 -0.04884 1.81154 A19 2.04510 0.00084 0.00008 -0.00223 -0.00247 2.04264 A20 1.83665 0.00027 0.00016 0.01107 0.01128 1.84793 A21 1.93241 -0.00081 -0.00009 -0.01567 -0.01620 1.91621 A22 1.87756 -0.00016 -0.00012 0.00168 0.00163 1.87919 A23 1.96640 -0.00224 -0.00005 -0.02130 -0.02171 1.94469 A24 1.77999 0.00264 0.00003 0.03600 0.03621 1.81620 A25 1.93432 -0.00082 -0.00003 -0.00627 -0.00636 1.92796 A26 1.91299 0.00563 0.00004 0.02604 0.02607 1.93906 A27 1.95141 -0.00163 -0.00002 -0.00761 -0.00767 1.94374 A28 1.89161 -0.00193 -0.00000 -0.00412 -0.00414 1.88747 A29 1.88843 0.00023 0.00002 -0.00392 -0.00399 1.88444 A30 1.88338 -0.00160 -0.00000 -0.00439 -0.00439 1.87899 D1 -1.03630 0.00009 -0.00005 0.01652 0.01655 -1.01975 D2 1.04971 0.00145 0.00004 0.00567 0.00565 1.05536 D3 3.11803 -0.00152 0.00000 -0.01174 -0.01175 3.10628 D4 1.06112 0.00028 -0.00005 0.01813 0.01816 1.07928 D5 -3.13606 0.00165 0.00005 0.00727 0.00726 -3.12880 D6 -1.06774 -0.00133 0.00001 -0.01013 -0.01014 -1.07787 D7 -3.12546 0.00028 -0.00005 0.01954 0.01957 -3.10589 D8 -1.03945 0.00164 0.00005 0.00869 0.00867 -1.03078 D9 1.02887 -0.00133 0.00001 -0.00872 -0.00873 1.02014 D10 -3.14126 -0.00458 -0.00007 -0.04646 -0.04660 3.09533 D11 -1.01943 -0.00031 -0.00002 -0.01492 -0.01498 -1.03442 D12 1.00963 -0.00108 0.00017 -0.06030 -0.06020 0.94944 D13 1.00795 -0.00264 -0.00007 -0.02493 -0.02503 0.98292 D14 3.12978 0.00163 -0.00003 0.00661 0.00659 3.13637 D15 -1.12434 0.00086 0.00016 -0.03878 -0.03863 -1.16296 D16 -0.99586 -0.00281 -0.00010 -0.02062 -0.02066 -1.01652 D17 1.12597 0.00146 -0.00005 0.01092 0.01095 1.13692 D18 -3.12815 0.00069 0.00013 -0.03446 -0.03426 3.12078 D19 3.12424 0.00167 0.00007 0.00315 0.00328 3.12751 D20 -1.07422 0.00217 0.00008 0.01218 0.01229 -1.06193 D21 0.83617 0.00499 0.00016 0.05245 0.05256 0.88873 D22 0.99332 -0.00097 -0.00007 -0.02306 -0.02310 0.97023 D23 3.07805 -0.00047 -0.00005 -0.01403 -0.01408 3.06397 D24 -1.29474 0.00235 0.00003 0.02624 0.02618 -1.26856 D25 -1.02303 -0.00186 -0.00019 0.01605 0.01591 -1.00712 D26 1.06169 -0.00136 -0.00017 0.02508 0.02492 1.08662 D27 2.97209 0.00146 -0.00010 0.06535 0.06519 3.03728 D28 3.07240 0.00035 0.00009 0.01074 0.01076 3.08316 D29 -1.12369 0.00105 0.00008 0.01836 0.01836 -1.10533 D30 0.96395 0.00174 0.00010 0.02527 0.02525 0.98920 D31 1.00957 -0.00040 -0.00007 -0.00341 -0.00349 1.00608 D32 3.09666 0.00029 -0.00008 0.00422 0.00412 3.10078 D33 -1.09888 0.00098 -0.00006 0.01113 0.01101 -1.08787 D34 -0.93847 -0.00233 -0.00002 -0.03665 -0.03654 -0.97501 D35 1.14862 -0.00164 -0.00003 -0.02902 -0.02893 1.11969 D36 -3.04692 -0.00095 -0.00002 -0.02212 -0.02204 -3.06897 Item Value Threshold Converged? Maximum Force 0.051879 0.000450 NO RMS Force 0.007103 0.000300 NO Maximum Displacement 0.160426 0.001800 NO RMS Displacement 0.051169 0.001200 NO Predicted change in Energy=-8.920025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104780 0.101802 0.015193 2 6 0 -0.009354 0.035637 1.541503 3 6 0 1.423149 0.016898 2.121205 4 6 0 1.463125 0.015275 3.658672 5 6 0 2.837215 -0.021879 4.315616 6 1 0 2.742626 0.040225 5.404988 7 1 0 3.366386 -0.950100 4.071331 8 1 0 3.461971 0.814584 3.982226 9 1 0 0.996460 0.891124 3.955211 10 1 0 0.812030 -0.778107 4.046363 11 35 0 2.410952 -1.538190 1.431079 12 1 0 1.986438 0.872025 1.742588 13 1 0 -0.489468 0.920724 1.975412 14 1 0 -0.550644 -0.841976 1.916821 15 1 0 0.400883 0.993259 -0.375606 16 1 0 0.354775 -0.775290 -0.447844 17 1 0 -1.152293 0.147638 -0.305052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530721 0.000000 3 C 2.603279 1.545468 0.000000 4 C 3.967462 2.578956 1.537987 0.000000 5 C 5.211936 3.975169 2.610848 1.523509 0.000000 6 H 6.096016 4.743409 3.539039 2.165033 1.095233 7 H 5.441300 4.332127 2.917918 2.173624 1.096035 8 H 5.382111 4.314393 2.873412 2.176917 1.095964 9 H 4.166474 2.751274 2.076033 1.035771 2.086107 10 H 4.226714 2.758835 2.170652 1.097126 2.178475 11 Br 3.320123 2.889119 1.967314 2.876422 3.286556 12 H 2.819633 2.173285 1.091737 2.163159 2.853658 13 H 2.158953 1.096433 2.120438 2.732365 4.175149 14 H 2.169263 1.097298 2.162243 2.797175 4.231355 15 H 1.096866 2.181890 2.869212 4.284882 5.382730 16 H 1.093108 2.178920 2.892922 4.326304 5.424084 17 H 1.096330 2.174539 3.540722 4.750688 6.107003 6 7 8 9 10 6 H 0.000000 7 H 1.774391 0.000000 8 H 1.772383 1.769515 0.000000 9 H 2.423835 3.003355 2.466846 0.000000 10 H 2.498546 2.560262 3.092404 1.681861 0.000000 11 Br 4.288747 2.868733 3.626091 3.778041 3.158162 12 H 3.831043 3.263042 2.682625 2.424072 3.067499 13 H 4.794131 4.770793 4.433106 2.475573 2.978045 14 H 4.877624 4.471770 4.807407 3.090663 2.529013 15 H 6.309303 5.687363 5.328498 4.372771 4.781275 16 H 6.373582 5.433535 5.639848 4.751378 4.517408 17 H 6.912777 6.385625 6.333798 4.829053 4.863165 11 12 13 14 15 11 Br 0.000000 12 H 2.467060 0.000000 13 H 3.841222 2.487305 0.000000 14 H 3.080862 3.066748 1.764734 0.000000 15 H 3.703069 2.648665 2.515010 3.086862 0.000000 16 H 2.887946 3.189665 3.075935 2.532957 1.770624 17 H 4.307306 3.816961 2.497502 2.505601 1.769861 16 17 16 H 0.000000 17 H 1.772974 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.625182 0.762327 0.248357 2 6 0 1.319408 1.331552 -0.312040 3 6 0 0.022236 0.729193 0.273606 4 6 0 -1.258832 1.379762 -0.275056 5 6 0 -2.586254 0.833266 0.235211 6 1 0 -3.421437 1.409556 -0.176973 7 1 0 -2.718974 -0.215290 -0.054975 8 1 0 -2.646026 0.885831 1.328281 9 1 0 -1.206378 2.378916 -0.007173 10 1 0 -1.227035 1.395780 -1.371604 11 35 0 -0.028412 -1.210525 -0.050822 12 1 0 0.035334 0.810776 1.362212 13 1 0 1.267462 2.405227 -0.095964 14 1 0 1.295682 1.220308 -1.403426 15 1 0 2.682454 0.897156 1.335397 16 1 0 2.713010 -0.306603 0.037267 17 1 0 3.489911 1.270114 -0.194742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3729180 1.8279984 1.0950918 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 435.3078062821 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.40D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999970 0.002344 -0.000156 0.007317 Ang= 0.88 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34112757. 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) = -2768.87696677 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0064 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 0.000323253 0.001063508 0.000142613 2 6 0.007404074 -0.001606295 0.003780208 3 6 -0.007536078 0.004938208 0.004602880 4 6 0.010082952 -0.031630776 -0.013485397 5 6 0.004607971 -0.005692801 -0.001731438 6 1 -0.000284856 0.000392187 -0.000008021 7 1 -0.000074809 0.001384086 0.000771617 8 1 0.000017537 0.000697024 -0.000128059 9 1 -0.022429880 0.042706616 0.012061474 10 1 0.003372214 -0.004956175 -0.001787816 11 35 0.004729143 -0.009182498 -0.004771497 12 1 0.001484856 0.000651562 -0.001271726 13 1 -0.002519597 0.001314242 0.000938961 14 1 -0.000077007 0.000280509 0.000063903 15 1 0.000188113 -0.000017820 -0.000001335 16 1 0.000305941 -0.000316272 0.000109925 17 1 0.000406175 -0.000025305 0.000713709 ------------------------------------------------------------------- Cartesian Forces: Max 0.042706616 RMS 0.009047215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049672200 RMS 0.005847005 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.16D-03 DEPred=-8.92D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.4000D+00 9.6423D-01 Trust test= 5.79D-01 RLast= 3.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00346 0.00422 0.00479 0.03074 Eigenvalues --- 0.03257 0.04444 0.04660 0.04785 0.04982 Eigenvalues --- 0.05474 0.05541 0.05570 0.05635 0.08826 Eigenvalues --- 0.09213 0.09631 0.10104 0.12613 0.12817 Eigenvalues --- 0.15984 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16056 0.17121 0.21864 0.21955 0.26174 Eigenvalues --- 0.27303 0.29255 0.29571 0.30178 0.33315 Eigenvalues --- 0.33755 0.33879 0.33988 0.34030 0.34152 Eigenvalues --- 0.34199 0.34273 0.34445 0.34509 0.37613 RFO step: Lambda=-1.48884079D-02 EMin= 3.33468488D-03 Quartic linear search produced a step of -0.26920. Iteration 1 RMS(Cart)= 0.04963192 RMS(Int)= 0.00864492 Iteration 2 RMS(Cart)= 0.00830574 RMS(Int)= 0.00008462 Iteration 3 RMS(Cart)= 0.00001427 RMS(Int)= 0.00008373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89264 -0.00101 -0.00080 0.00020 -0.00060 2.89204 R2 2.07278 0.00007 -0.00012 0.00083 0.00070 2.07348 R3 2.06567 0.00034 0.00078 -0.00225 -0.00147 2.06420 R4 2.07176 -0.00060 0.00011 -0.00219 -0.00207 2.06969 R5 2.92051 -0.00774 -0.01339 0.04274 0.02935 2.94987 R6 2.07196 0.00254 -0.00181 0.01296 0.01116 2.08311 R7 2.07359 -0.00016 0.00012 -0.00098 -0.00086 2.07273 R8 2.90638 -0.00443 -0.01685 0.06109 0.04424 2.95062 R9 3.71769 0.01131 -0.04880 0.22302 0.17422 3.89191 R10 2.06308 0.00172 -0.00647 0.03426 0.02778 2.09087 R11 2.87901 0.00345 -0.00653 0.03135 0.02482 2.90384 R12 1.95732 0.04967 0.04674 0.23182 0.27856 2.23588 R13 2.07327 0.00095 -0.00249 0.00989 0.00740 2.08066 R14 2.06969 0.00004 -0.00045 0.00106 0.00062 2.07031 R15 2.07121 -0.00138 0.00130 -0.00841 -0.00711 2.06409 R16 2.07107 0.00058 -0.00061 0.00356 0.00295 2.07402 A1 1.94084 0.00014 0.00029 -0.00012 0.00016 1.94100 A2 1.94066 -0.00029 -0.00040 0.00043 0.00003 1.94068 A3 1.93118 -0.00072 0.00071 -0.00633 -0.00563 1.92555 A4 1.88324 0.00008 -0.00028 0.00109 0.00080 1.88405 A5 1.87803 0.00035 0.00012 0.00193 0.00205 1.88009 A6 1.88757 0.00049 -0.00047 0.00333 0.00286 1.89043 A7 2.01787 -0.00243 -0.00625 0.01323 0.00699 2.02485 A8 1.90966 -0.00001 0.00664 -0.02306 -0.01643 1.89323 A9 1.92290 0.00106 -0.00089 0.00697 0.00612 1.92902 A10 1.84131 0.00170 0.00176 0.00323 0.00497 1.84627 A11 1.89572 0.00055 -0.00175 0.00294 0.00119 1.89691 A12 1.86948 -0.00077 0.00096 -0.00487 -0.00389 1.86559 A13 1.98131 -0.00451 0.00358 -0.04589 -0.04208 1.93923 A14 1.92134 0.00005 -0.00375 0.01687 0.01340 1.93474 A15 1.91629 0.00132 -0.00270 0.01481 0.01225 1.92854 A16 1.91430 0.00297 -0.00631 0.03270 0.02644 1.94075 A17 1.91145 0.00133 -0.00319 0.02239 0.01917 1.93061 A18 1.81154 -0.00079 0.01315 -0.03972 -0.02680 1.78474 A19 2.04264 -0.00344 0.00066 -0.00930 -0.00883 2.03380 A20 1.84793 0.00016 -0.00304 0.00285 -0.00011 1.84781 A21 1.91621 0.00045 0.00436 -0.02008 -0.01600 1.90021 A22 1.87919 0.00230 -0.00044 0.01056 0.01017 1.88936 A23 1.94469 -0.00019 0.00584 -0.02099 -0.01546 1.92923 A24 1.81620 0.00140 -0.00975 0.04693 0.03726 1.85345 A25 1.92796 -0.00063 0.00171 -0.01013 -0.00845 1.91951 A26 1.93906 0.00143 -0.00702 0.03161 0.02460 1.96367 A27 1.94374 -0.00061 0.00206 -0.00932 -0.00730 1.93645 A28 1.88747 -0.00017 0.00111 -0.00445 -0.00332 1.88415 A29 1.88444 0.00017 0.00107 -0.00355 -0.00254 1.88189 A30 1.87899 -0.00019 0.00118 -0.00482 -0.00364 1.87536 D1 -1.01975 -0.00023 -0.00445 0.00844 0.00399 -1.01576 D2 1.05536 0.00033 -0.00152 0.00433 0.00282 1.05818 D3 3.10628 0.00001 0.00316 -0.01127 -0.00812 3.09817 D4 1.07928 -0.00024 -0.00489 0.01002 0.00514 1.08442 D5 -3.12880 0.00033 -0.00195 0.00592 0.00397 -3.12483 D6 -1.07787 0.00001 0.00273 -0.00969 -0.00697 -1.08484 D7 -3.10589 -0.00030 -0.00527 0.01027 0.00501 -3.10088 D8 -1.03078 0.00027 -0.00233 0.00617 0.00384 -1.02694 D9 1.02014 -0.00005 0.00235 -0.00944 -0.00710 1.01305 D10 3.09533 -0.00078 0.01254 -0.03905 -0.02649 3.06884 D11 -1.03442 -0.00012 0.00403 -0.01662 -0.01258 -1.04699 D12 0.94944 -0.00031 0.01620 -0.04670 -0.03049 0.91895 D13 0.98292 -0.00051 0.00674 -0.02028 -0.01355 0.96938 D14 3.13637 0.00015 -0.00177 0.00214 0.00036 3.13673 D15 -1.16296 -0.00004 0.01040 -0.02794 -0.01754 -1.18051 D16 -1.01652 -0.00072 0.00556 -0.01764 -0.01209 -1.02861 D17 1.13692 -0.00006 -0.00295 0.00479 0.00182 1.13874 D18 3.12078 -0.00025 0.00922 -0.02529 -0.01609 3.10469 D19 3.12751 -0.00087 -0.00088 0.01295 0.01209 3.13961 D20 -1.06193 0.00005 -0.00331 0.02286 0.01954 -1.04239 D21 0.88873 0.00194 -0.01415 0.06942 0.05517 0.94390 D22 0.97023 0.00005 0.00622 -0.00096 0.00544 0.97567 D23 3.06397 0.00097 0.00379 0.00895 0.01289 3.07685 D24 -1.26856 0.00286 -0.00705 0.05550 0.04852 -1.22004 D25 -1.00712 -0.00134 -0.00428 0.01657 0.01224 -0.99488 D26 1.08662 -0.00042 -0.00671 0.02648 0.01968 1.10630 D27 3.03728 0.00147 -0.01755 0.07303 0.05532 3.09259 D28 3.08316 0.00043 -0.00290 0.01043 0.00751 3.09066 D29 -1.10533 0.00073 -0.00494 0.01882 0.01381 -1.09151 D30 0.98920 0.00105 -0.00680 0.02778 0.02091 1.01011 D31 1.00608 0.00072 0.00094 0.00474 0.00571 1.01179 D32 3.10078 0.00102 -0.00111 0.01312 0.01201 3.11280 D33 -1.08787 0.00133 -0.00296 0.02208 0.01911 -1.06876 D34 -0.97501 -0.00215 0.00984 -0.04634 -0.03644 -1.01145 D35 1.11969 -0.00185 0.00779 -0.03796 -0.03013 1.08956 D36 -3.06897 -0.00154 0.00593 -0.02900 -0.02303 -3.09200 Item Value Threshold Converged? Maximum Force 0.049672 0.000450 NO RMS Force 0.005847 0.000300 NO Maximum Displacement 0.222995 0.001800 NO RMS Displacement 0.053899 0.001200 NO Predicted change in Energy=-9.354337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131556 0.114267 0.014578 2 6 0 0.001242 0.025747 1.536636 3 6 0 1.458197 -0.006695 2.096061 4 6 0 1.461537 0.008551 3.657381 5 6 0 2.837320 -0.023290 4.341113 6 1 0 2.716821 0.043202 5.427993 7 1 0 3.393487 -0.936813 4.119274 8 1 0 3.455283 0.824646 4.019110 9 1 0 0.914245 1.009128 3.972384 10 1 0 0.829365 -0.815459 4.022968 11 35 0 2.488110 -1.633494 1.365049 12 1 0 2.045453 0.841846 1.696917 13 1 0 -0.470740 0.917382 1.980893 14 1 0 -0.541854 -0.846706 1.919953 15 1 0 0.370949 1.007861 -0.376459 16 1 0 0.308495 -0.759289 -0.471672 17 1 0 -1.186884 0.172766 -0.272474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530402 0.000000 3 C 2.621930 1.561002 0.000000 4 C 3.977328 2.574941 1.561399 0.000000 5 C 5.249005 3.988839 2.634865 1.536646 0.000000 6 H 6.117464 4.745243 3.562078 2.170715 1.095559 7 H 5.511736 4.370798 2.950231 2.199883 1.092272 8 H 5.422760 4.327969 2.894408 2.184463 1.097524 9 H 4.190311 2.780914 2.201901 1.183178 2.213609 10 H 4.225512 2.752320 2.182315 1.101039 2.181886 11 Br 3.426527 2.994501 2.059508 3.000824 3.401713 12 H 2.845875 2.206923 1.106440 2.208791 2.892626 13 H 2.150915 1.102336 2.141957 2.714827 4.171182 14 H 2.173077 1.096840 2.176427 2.786342 4.237788 15 H 1.097238 2.182009 2.885270 4.296495 5.422337 16 H 1.092329 2.178069 2.912295 4.355246 5.486305 17 H 1.095234 2.169363 3.555083 4.741821 6.125180 6 7 8 9 10 6 H 0.000000 7 H 1.769477 0.000000 8 H 1.772267 1.765386 0.000000 9 H 2.510197 3.155139 2.548154 0.000000 10 H 2.504772 2.568798 3.096030 1.827260 0.000000 11 Br 4.401264 2.981749 3.744584 4.032207 3.238077 12 H 3.874209 3.293727 2.716707 2.546638 3.104198 13 H 4.775692 4.789882 4.424543 2.427475 2.977093 14 H 4.870036 4.509107 4.814248 3.126790 2.510755 15 H 6.334457 5.755789 5.372868 4.382648 4.784307 16 H 6.422622 5.534029 5.707735 4.821189 4.525069 17 H 6.910211 6.441927 6.355498 4.809685 4.846924 11 12 13 14 15 11 Br 0.000000 12 H 2.536413 0.000000 13 H 3.954874 2.533294 0.000000 14 H 3.179251 3.097598 1.766572 0.000000 15 H 3.806833 2.670283 2.504743 3.089682 0.000000 16 H 2.981359 3.206779 3.071402 2.539804 1.770815 17 H 4.410174 3.843719 2.478907 2.502423 1.770604 16 17 16 H 0.000000 17 H 1.773292 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.637969 0.854354 0.239731 2 6 0 1.312630 1.381342 -0.315150 3 6 0 0.018629 0.746789 0.284543 4 6 0 -1.261492 1.437689 -0.282831 5 6 0 -2.610764 0.905630 0.224768 6 1 0 -3.429794 1.496853 -0.199373 7 1 0 -2.775881 -0.140032 -0.044275 8 1 0 -2.675064 0.978290 1.317995 9 1 0 -1.175081 2.578085 0.020383 10 1 0 -1.224007 1.408718 -1.382851 11 35 0 -0.022896 -1.285411 -0.047132 12 1 0 0.035120 0.804203 1.389369 13 1 0 1.246679 2.459817 -0.096780 14 1 0 1.283061 1.274765 -1.406400 15 1 0 2.697769 0.995818 1.326167 16 1 0 2.757162 -0.211394 0.031989 17 1 0 3.479569 1.389449 -0.212950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1341628 1.8091040 1.0355641 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 424.2207449331 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.43D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002501 0.000046 -0.001559 Ang= 0.34 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34112294. 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) = -2768.87505741 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.001786739 0.000072186 0.000835318 2 6 0.013460613 -0.000598369 0.002210183 3 6 -0.007910418 0.005817674 0.006018525 4 6 -0.011778168 0.025717015 -0.002071844 5 6 -0.002495916 0.003264733 -0.001978336 6 1 0.000043140 0.000352036 -0.000098069 7 1 -0.001578167 -0.001778617 -0.001897850 8 1 -0.000436669 -0.000214025 0.000407861 9 1 0.017630658 -0.034347455 -0.012189671 10 1 0.001806300 0.002332881 -0.001240675 11 35 -0.009329802 0.010636647 0.006678694 12 1 -0.003336378 -0.008035569 0.002635396 13 1 0.001243423 -0.001885462 0.001124199 14 1 0.000410754 -0.000008834 -0.000149233 15 1 -0.000045349 -0.000311690 0.000162513 16 1 0.000660763 -0.000930814 -0.000411312 17 1 -0.000131523 -0.000082336 -0.000035700 ------------------------------------------------------------------- Cartesian Forces: Max 0.034347455 RMS 0.007850294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040446870 RMS 0.005961115 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.91D-03 DEPred=-9.35D-03 R=-2.04D-01 Trust test=-2.04D-01 RLast= 3.69D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00346 0.00422 0.00479 0.03202 Eigenvalues --- 0.03220 0.04572 0.04738 0.04797 0.05054 Eigenvalues --- 0.05453 0.05477 0.05576 0.05690 0.08899 Eigenvalues --- 0.09044 0.09280 0.12644 0.12672 0.15972 Eigenvalues --- 0.15984 0.15999 0.16000 0.16001 0.16043 Eigenvalues --- 0.16743 0.20335 0.21897 0.22069 0.26140 Eigenvalues --- 0.29021 0.29261 0.29784 0.31473 0.33621 Eigenvalues --- 0.33764 0.33863 0.33993 0.34030 0.34068 Eigenvalues --- 0.34176 0.34275 0.34444 0.34699 0.36974 RFO step: Lambda=-1.50531902D-03 EMin= 3.33471193D-03 Quartic linear search produced a step of -0.58500. Iteration 1 RMS(Cart)= 0.05411875 RMS(Int)= 0.00069711 Iteration 2 RMS(Cart)= 0.00127937 RMS(Int)= 0.00006060 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00006059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89204 -0.00082 0.00035 -0.00265 -0.00230 2.88974 R2 2.07348 -0.00033 -0.00041 -0.00018 -0.00059 2.07289 R3 2.06420 0.00119 0.00086 0.00159 0.00245 2.06665 R4 2.06969 0.00013 0.00121 -0.00090 0.00032 2.07001 R5 2.94987 -0.01764 -0.01717 -0.04112 -0.05830 2.89157 R6 2.08311 -0.00160 -0.00653 0.00279 -0.00374 2.07938 R7 2.07273 -0.00025 0.00051 -0.00030 0.00021 2.07294 R8 2.95062 -0.01911 -0.02588 -0.03662 -0.06250 2.88812 R9 3.89191 -0.01544 -0.10192 -0.01786 -0.11978 3.77213 R10 2.09087 -0.00888 -0.01625 -0.00761 -0.02387 2.06700 R11 2.90384 -0.00562 -0.01452 -0.00049 -0.01501 2.88883 R12 2.23588 -0.04045 -0.16296 0.01790 -0.14505 2.09083 R13 2.08066 -0.00320 -0.00433 -0.00203 -0.00636 2.07430 R14 2.07031 -0.00008 -0.00036 -0.00015 -0.00051 2.06980 R15 2.06409 0.00107 0.00416 -0.00119 0.00297 2.06707 R16 2.07402 -0.00053 -0.00172 0.00033 -0.00140 2.07262 A1 1.94100 -0.00006 -0.00010 0.00047 0.00038 1.94138 A2 1.94068 -0.00023 -0.00002 -0.00187 -0.00189 1.93879 A3 1.92555 0.00009 0.00329 -0.00138 0.00192 1.92747 A4 1.88405 0.00004 -0.00047 -0.00014 -0.00061 1.88344 A5 1.88009 0.00008 -0.00120 0.00178 0.00058 1.88066 A6 1.89043 0.00010 -0.00168 0.00130 -0.00038 1.89006 A7 2.02485 -0.00394 -0.00409 -0.01189 -0.01603 2.00882 A8 1.89323 0.00262 0.00961 0.00910 0.01876 1.91199 A9 1.92902 0.00089 -0.00358 -0.00103 -0.00474 1.92428 A10 1.84627 0.00013 -0.00291 0.01009 0.00725 1.85353 A11 1.89691 0.00120 -0.00070 -0.00213 -0.00295 1.89397 A12 1.86559 -0.00074 0.00228 -0.00304 -0.00075 1.86484 A13 1.93923 0.00909 0.02462 -0.00057 0.02398 1.96321 A14 1.93474 -0.00420 -0.00784 -0.01205 -0.01995 1.91479 A15 1.92854 -0.00160 -0.00717 0.00209 -0.00515 1.92339 A16 1.94075 -0.00456 -0.01547 -0.00319 -0.01860 1.92215 A17 1.93061 -0.00177 -0.01121 0.00255 -0.00868 1.92194 A18 1.78474 0.00223 0.01568 0.01202 0.02781 1.81255 A19 2.03380 -0.00331 0.00517 -0.01592 -0.01057 2.02324 A20 1.84781 -0.00037 0.00007 -0.00165 -0.00160 1.84621 A21 1.90021 0.00114 0.00936 -0.00248 0.00714 1.90734 A22 1.88936 0.00214 -0.00595 0.01798 0.01199 1.90134 A23 1.92923 0.00110 0.00904 -0.00396 0.00533 1.93456 A24 1.85345 -0.00055 -0.02180 0.00875 -0.01312 1.84033 A25 1.91951 0.00075 0.00494 0.00112 0.00607 1.92559 A26 1.96367 -0.00418 -0.01439 -0.00635 -0.02075 1.94291 A27 1.93645 0.00069 0.00427 -0.00016 0.00411 1.94055 A28 1.88415 0.00160 0.00194 0.00264 0.00458 1.88873 A29 1.88189 -0.00030 0.00149 0.00046 0.00197 1.88386 A30 1.87536 0.00160 0.00213 0.00263 0.00474 1.88010 D1 -1.01576 -0.00003 -0.00233 -0.00473 -0.00703 -1.02279 D2 1.05818 -0.00048 -0.00165 0.00728 0.00562 1.06379 D3 3.09817 0.00068 0.00475 0.00839 0.01311 3.11128 D4 1.08442 -0.00018 -0.00301 -0.00585 -0.00882 1.07560 D5 -3.12483 -0.00062 -0.00232 0.00616 0.00383 -3.12100 D6 -1.08484 0.00053 0.00408 0.00727 0.01132 -1.07352 D7 -3.10088 -0.00015 -0.00293 -0.00636 -0.00925 -3.11013 D8 -1.02694 -0.00060 -0.00225 0.00565 0.00339 -1.02355 D9 1.01305 0.00056 0.00415 0.00676 0.01089 1.02393 D10 3.06884 0.00235 0.01549 0.01853 0.03402 3.10286 D11 -1.04699 -0.00003 0.00736 0.00526 0.01257 -1.03442 D12 0.91895 -0.00061 0.01783 0.01419 0.03199 0.95094 D13 0.96938 0.00133 0.00792 0.00689 0.01485 0.98423 D14 3.13673 -0.00104 -0.00021 -0.00638 -0.00660 3.13013 D15 -1.18051 -0.00163 0.01026 0.00255 0.01281 -1.16769 D16 -1.02861 0.00156 0.00707 0.00634 0.01346 -1.01515 D17 1.13874 -0.00082 -0.00107 -0.00693 -0.00799 1.13075 D18 3.10469 -0.00140 0.00941 0.00200 0.01143 3.11612 D19 3.13961 -0.00169 -0.00707 -0.03541 -0.04252 3.09709 D20 -1.04239 -0.00129 -0.01143 -0.02355 -0.03497 -1.07736 D21 0.94390 -0.00158 -0.03227 -0.01542 -0.04763 0.89626 D22 0.97567 0.00045 -0.00318 -0.01706 -0.02035 0.95532 D23 3.07685 0.00085 -0.00754 -0.00520 -0.01280 3.06405 D24 -1.22004 0.00056 -0.02838 0.00292 -0.02547 -1.24551 D25 -0.99488 0.00138 -0.00716 -0.03132 -0.03848 -1.03337 D26 1.10630 0.00178 -0.01152 -0.01947 -0.03094 1.07537 D27 3.09259 0.00149 -0.03236 -0.01134 -0.04360 3.04899 D28 3.09066 -0.00003 -0.00439 0.00733 0.00297 3.09363 D29 -1.09151 -0.00024 -0.00808 0.00724 -0.00081 -1.09233 D30 1.01011 -0.00057 -0.01223 0.00613 -0.00606 1.00405 D31 1.01179 0.00101 -0.00334 0.00633 0.00301 1.01479 D32 3.11280 0.00079 -0.00703 0.00624 -0.00077 3.11202 D33 -1.06876 0.00046 -0.01118 0.00513 -0.00602 -1.07478 D34 -1.01145 -0.00017 0.02131 -0.01238 0.00888 -1.00256 D35 1.08956 -0.00039 0.01763 -0.01247 0.00510 1.09467 D36 -3.09200 -0.00072 0.01347 -0.01357 -0.00014 -3.09214 Item Value Threshold Converged? Maximum Force 0.040447 0.000450 NO RMS Force 0.005961 0.000300 NO Maximum Displacement 0.165925 0.001800 NO RMS Displacement 0.054440 0.001200 NO Predicted change in Energy=-2.779850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090620 0.094847 0.032443 2 6 0 0.001981 0.037755 1.557753 3 6 0 1.424339 0.032545 2.121877 4 6 0 1.446994 0.029264 3.650032 5 6 0 2.830096 -0.037181 4.297753 6 1 0 2.742426 0.014694 5.388296 7 1 0 3.345723 -0.966796 4.039992 8 1 0 3.461941 0.797104 3.969609 9 1 0 0.949857 0.967736 3.960338 10 1 0 0.803076 -0.778888 4.020369 11 35 0 2.422481 -1.545690 1.416610 12 1 0 1.985643 0.889781 1.739117 13 1 0 -0.496514 0.918301 1.990108 14 1 0 -0.526629 -0.845237 1.937490 15 1 0 0.407008 0.989039 -0.362565 16 1 0 0.379818 -0.780927 -0.423326 17 1 0 -1.138151 0.127303 -0.286191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529185 0.000000 3 C 2.581611 1.530153 0.000000 4 C 3.931349 2.542787 1.528326 0.000000 5 C 5.171158 3.938458 2.591418 1.528701 0.000000 6 H 6.059515 4.709950 3.522380 2.167929 1.095290 7 H 5.384792 4.283836 2.893020 2.179307 1.093845 8 H 5.349311 4.285439 2.854905 2.179844 1.096785 9 H 4.156066 2.745132 2.116519 1.106419 2.158472 10 H 4.179193 2.715352 2.156075 1.097674 2.176208 11 Br 3.304990 2.895866 1.996125 2.901763 3.277611 12 H 2.802771 2.166509 1.093810 2.163845 2.849381 13 H 2.162239 1.100359 2.119340 2.706096 4.159868 14 H 2.168655 1.096951 2.147272 2.755493 4.182272 15 H 1.096924 2.180965 2.849964 4.254841 5.351919 16 H 1.093626 2.176620 2.868941 4.288067 5.370810 17 H 1.095401 2.169804 3.517688 4.710248 6.065194 6 7 8 9 10 6 H 0.000000 7 H 1.773474 0.000000 8 H 1.772721 1.769124 0.000000 9 H 2.482067 3.080411 2.517889 0.000000 10 H 2.502414 2.549657 3.091260 1.753808 0.000000 11 Br 4.279187 2.840709 3.617591 3.867361 3.160698 12 H 3.828185 3.254339 2.676404 2.452091 3.063826 13 H 4.780682 4.745356 4.427468 2.444635 2.948109 14 H 4.830555 4.407993 4.768174 3.091730 2.472024 15 H 6.282987 5.643035 5.304449 4.356906 4.742630 16 H 6.323755 5.362122 5.593527 4.753869 4.463807 17 H 6.875417 6.325982 6.302485 4.806153 4.809990 11 12 13 14 15 11 Br 0.000000 12 H 2.495267 0.000000 13 H 3.862730 2.494978 0.000000 14 H 3.075581 3.059600 1.764580 0.000000 15 H 3.694922 2.630401 2.521195 3.086502 0.000000 16 H 2.853542 3.169559 3.078960 2.529670 1.771218 17 H 4.286787 3.800176 2.493775 2.502908 1.770858 16 17 16 H 0.000000 17 H 1.774238 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598660 0.772224 0.242349 2 6 0 1.293596 1.345849 -0.310975 3 6 0 0.017510 0.746511 0.283807 4 6 0 -1.248311 1.399224 -0.270670 5 6 0 -2.572266 0.818268 0.225878 6 1 0 -3.414629 1.382258 -0.188852 7 1 0 -2.683010 -0.228910 -0.070180 8 1 0 -2.640246 0.864983 1.319557 9 1 0 -1.190960 2.464422 0.022973 10 1 0 -1.207252 1.395795 -1.367571 11 35 0 -0.021278 -1.221086 -0.050219 12 1 0 0.035318 0.826655 1.374532 13 1 0 1.249977 2.426037 -0.105838 14 1 0 1.258816 1.227588 -1.400978 15 1 0 2.664007 0.909735 1.328656 16 1 0 2.677660 -0.298356 0.033457 17 1 0 3.459922 1.275335 -0.210432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3325195 1.8600008 1.0972991 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 434.7147198027 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.40D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000109 -0.000010 -0.002100 Ang= -0.24 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002549 -0.000055 -0.000559 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=34112870. 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) = -2768.88074695 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.001135768 0.000877599 -0.000593985 2 6 0.002345365 -0.001034444 -0.000538876 3 6 -0.003799013 0.003877276 0.002579035 4 6 -0.002568940 0.003833398 0.001604794 5 6 0.000572807 -0.000117755 0.000676184 6 1 0.000211131 0.000361485 0.000107114 7 1 -0.000488573 0.000220999 0.000023732 8 1 -0.000077172 0.000134605 0.000140667 9 1 0.001493975 -0.002468085 -0.001055958 10 1 0.001814529 -0.001607178 -0.000474660 11 35 0.001192902 -0.002704104 -0.001190885 12 1 0.001708315 -0.001370202 -0.000978223 13 1 -0.000559958 -0.000298776 -0.000026813 14 1 -0.000622149 0.000050204 -0.000229760 15 1 0.000035890 0.000010453 0.000029635 16 1 -0.000119321 0.000137572 0.000161223 17 1 -0.000004018 0.000096951 -0.000233223 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877276 RMS 0.001421098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155245 RMS 0.000690884 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 DE= -3.78D-03 DEPred=-2.78D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.2000D+00 5.2738D-01 Trust test= 1.36D+00 RLast= 1.76D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00346 0.00425 0.00479 0.03239 Eigenvalues --- 0.03342 0.04460 0.04725 0.04799 0.05112 Eigenvalues --- 0.05486 0.05564 0.05566 0.05655 0.08736 Eigenvalues --- 0.09023 0.09479 0.12540 0.12591 0.15978 Eigenvalues --- 0.15981 0.15996 0.16000 0.16003 0.16043 Eigenvalues --- 0.16747 0.20137 0.21879 0.22315 0.26426 Eigenvalues --- 0.28320 0.29280 0.29747 0.31813 0.33749 Eigenvalues --- 0.33847 0.33985 0.34030 0.34062 0.34177 Eigenvalues --- 0.34269 0.34445 0.34473 0.36263 0.39670 RFO step: Lambda=-1.10800075D-03 EMin= 3.33190813D-03 Quartic linear search produced a step of -0.04147. Iteration 1 RMS(Cart)= 0.07559333 RMS(Int)= 0.00160757 Iteration 2 RMS(Cart)= 0.00291598 RMS(Int)= 0.00002189 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00002182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88974 0.00075 0.00012 0.00191 0.00203 2.89177 R2 2.07289 0.00001 -0.00000 -0.00000 -0.00001 2.07288 R3 2.06665 -0.00023 -0.00004 -0.00041 -0.00045 2.06620 R4 2.07001 0.00007 0.00007 0.00003 0.00010 2.07011 R5 2.89157 0.00058 0.00120 -0.00498 -0.00378 2.88779 R6 2.07938 0.00000 -0.00031 0.00095 0.00064 2.08002 R7 2.07294 0.00018 0.00003 0.00036 0.00039 2.07332 R8 2.88812 0.00104 0.00076 -0.00140 -0.00064 2.88748 R9 3.77213 0.00316 -0.00226 0.01549 0.01324 3.78537 R10 2.06700 0.00015 -0.00016 -0.00031 -0.00047 2.06653 R11 2.88883 0.00057 -0.00041 0.00332 0.00291 2.89174 R12 2.09083 -0.00306 -0.00554 -0.00057 -0.00611 2.08472 R13 2.07430 -0.00004 -0.00004 0.00021 0.00017 2.07447 R14 2.06980 0.00011 -0.00000 0.00046 0.00046 2.07025 R15 2.06707 -0.00042 0.00017 -0.00173 -0.00156 2.06551 R16 2.07262 0.00002 -0.00006 0.00028 0.00022 2.07284 A1 1.94138 -0.00010 -0.00002 -0.00074 -0.00076 1.94061 A2 1.93879 -0.00015 0.00008 -0.00149 -0.00142 1.93738 A3 1.92747 0.00036 0.00015 0.00194 0.00209 1.92957 A4 1.88344 0.00007 -0.00001 -0.00003 -0.00004 1.88340 A5 1.88066 -0.00012 -0.00011 -0.00017 -0.00028 1.88038 A6 1.89006 -0.00007 -0.00010 0.00052 0.00042 1.89048 A7 2.00882 0.00144 0.00037 0.00642 0.00676 2.01559 A8 1.91199 -0.00092 -0.00010 -0.00908 -0.00917 1.90282 A9 1.92428 -0.00037 -0.00006 0.00233 0.00219 1.92647 A10 1.85353 -0.00018 -0.00051 -0.00152 -0.00200 1.85153 A11 1.89397 -0.00006 0.00007 0.00683 0.00685 1.90082 A12 1.86484 0.00000 0.00019 -0.00602 -0.00582 1.85901 A13 1.96321 0.00106 0.00075 0.00823 0.00893 1.97214 A14 1.91479 -0.00053 0.00027 -0.00689 -0.00661 1.90818 A15 1.92339 -0.00011 -0.00029 0.00513 0.00474 1.92813 A16 1.92215 -0.00004 -0.00033 -0.00070 -0.00100 1.92115 A17 1.92194 -0.00019 -0.00043 0.00542 0.00491 1.92684 A18 1.81255 -0.00030 -0.00004 -0.01288 -0.01291 1.79964 A19 2.02324 0.00125 0.00080 -0.00149 -0.00070 2.02253 A20 1.84621 -0.00030 0.00007 -0.00033 -0.00027 1.84595 A21 1.90734 -0.00046 0.00037 -0.00517 -0.00483 1.90252 A22 1.90134 -0.00061 -0.00092 0.00108 0.00017 1.90151 A23 1.93456 -0.00076 0.00042 -0.00873 -0.00832 1.92624 A24 1.84033 0.00088 -0.00100 0.01717 0.01619 1.85652 A25 1.92559 0.00033 0.00010 0.00155 0.00165 1.92724 A26 1.94291 -0.00043 -0.00016 -0.00173 -0.00189 1.94102 A27 1.94055 -0.00004 0.00013 -0.00111 -0.00097 1.93958 A28 1.88873 0.00013 -0.00005 0.00188 0.00182 1.89056 A29 1.88386 -0.00026 0.00002 -0.00264 -0.00262 1.88124 A30 1.88010 0.00027 -0.00005 0.00210 0.00206 1.88215 D1 -1.02279 0.00028 0.00013 0.01233 0.01247 -1.01032 D2 1.06379 0.00034 -0.00035 0.00797 0.00761 1.07141 D3 3.11128 -0.00042 -0.00021 -0.00342 -0.00363 3.10765 D4 1.07560 0.00020 0.00015 0.01078 0.01095 1.08654 D5 -3.12100 0.00026 -0.00032 0.00642 0.00609 -3.11491 D6 -1.07352 -0.00050 -0.00018 -0.00497 -0.00515 -1.07867 D7 -3.11013 0.00026 0.00018 0.01175 0.01193 -3.09820 D8 -1.02355 0.00032 -0.00030 0.00739 0.00708 -1.01647 D9 1.02393 -0.00045 -0.00016 -0.00401 -0.00417 1.01977 D10 3.10286 -0.00063 -0.00031 -0.07913 -0.07944 3.02342 D11 -1.03442 -0.00033 0.00000 -0.07932 -0.07934 -1.11376 D12 0.95094 -0.00105 -0.00006 -0.09580 -0.09589 0.85505 D13 0.98423 -0.00023 -0.00005 -0.07052 -0.07055 0.91367 D14 3.13013 0.00006 0.00026 -0.07070 -0.07046 3.05967 D15 -1.16769 -0.00066 0.00020 -0.08719 -0.08701 -1.25470 D16 -1.01515 -0.00012 -0.00006 -0.06603 -0.06604 -1.08119 D17 1.13075 0.00018 0.00026 -0.06621 -0.06595 1.06481 D18 3.11612 -0.00054 0.00019 -0.08270 -0.08250 3.03362 D19 3.09709 0.00040 0.00126 0.10294 0.10419 -3.08190 D20 -1.07736 0.00018 0.00064 0.10315 0.10378 -0.97359 D21 0.89626 0.00084 -0.00031 0.12044 0.12011 1.01637 D22 0.95532 0.00037 0.00062 0.10657 0.10719 1.06251 D23 3.06405 0.00015 -0.00000 0.10678 0.10677 -3.11236 D24 -1.24551 0.00081 -0.00096 0.12406 0.12310 -1.12241 D25 -1.03337 0.00086 0.00109 0.11943 0.12054 -0.91283 D26 1.07537 0.00065 0.00047 0.11964 0.12012 1.19549 D27 3.04899 0.00131 -0.00049 0.13692 0.13645 -3.09774 D28 3.09363 -0.00005 -0.00043 -0.00598 -0.00642 3.08721 D29 -1.09233 0.00005 -0.00054 -0.00372 -0.00427 -1.09659 D30 1.00405 0.00008 -0.00062 -0.00297 -0.00359 1.00046 D31 1.01479 -0.00004 -0.00036 -0.00537 -0.00573 1.00906 D32 3.11202 0.00006 -0.00047 -0.00311 -0.00358 3.10844 D33 -1.07478 0.00009 -0.00054 -0.00236 -0.00291 -1.07769 D34 -1.00256 -0.00032 0.00114 -0.02185 -0.02070 -1.02326 D35 1.09467 -0.00022 0.00104 -0.01959 -0.01854 1.07612 D36 -3.09214 -0.00019 0.00096 -0.01884 -0.01787 -3.11001 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.274504 0.001800 NO RMS Displacement 0.075493 0.001200 NO Predicted change in Energy=-6.552983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085571 0.146802 0.031123 2 6 0 0.003516 0.015626 1.553146 3 6 0 1.418903 -0.040942 2.126501 4 6 0 1.446075 -0.005816 3.653842 5 6 0 2.834409 0.022871 4.296762 6 1 0 2.749658 0.102695 5.386090 7 1 0 3.397990 -0.883618 4.061500 8 1 0 3.416718 0.882131 3.942108 9 1 0 0.898723 0.907498 3.942429 10 1 0 0.863036 -0.851397 4.041321 11 35 0 2.338742 -1.690952 1.460250 12 1 0 2.030593 0.767109 1.715688 13 1 0 -0.478885 0.889291 2.017401 14 1 0 -0.553630 -0.865978 1.893901 15 1 0 0.438571 1.043803 -0.320870 16 1 0 0.361345 -0.719728 -0.463738 17 1 0 -1.130724 0.224252 -0.287748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530260 0.000000 3 C 2.586368 1.528155 0.000000 4 C 3.936156 2.548404 1.527987 0.000000 5 C 5.170814 3.942263 2.591865 1.530242 0.000000 6 H 6.059384 4.715966 3.523700 2.170664 1.095532 7 H 5.425947 4.315429 2.893287 2.178690 1.093020 8 H 5.301183 4.255341 2.853026 2.180592 1.096900 9 H 4.104364 2.702870 2.113698 1.103186 2.157544 10 H 4.240041 2.771555 2.152292 1.097762 2.171614 11 Br 3.361107 2.893842 2.003129 2.906610 3.350921 12 H 2.775012 2.167992 1.093561 2.166913 2.803917 13 H 2.156683 1.100697 2.116326 2.680416 4.113890 14 H 2.171345 1.097155 2.150738 2.799302 4.247659 15 H 1.096921 2.181366 2.850850 4.232624 5.301402 16 H 1.093388 2.176375 2.878978 4.317497 5.415705 17 H 1.095455 2.172307 3.521296 4.714760 6.064699 6 7 8 9 10 6 H 0.000000 7 H 1.774172 0.000000 8 H 1.771319 1.769879 0.000000 9 H 2.481497 3.077110 2.518123 0.000000 10 H 2.505600 2.535238 3.088082 1.762034 0.000000 11 Br 4.335693 2.922378 3.733953 3.871280 3.089415 12 H 3.798729 3.177657 2.625170 2.501842 3.064525 13 H 4.731837 4.727759 4.345144 2.367249 2.987809 14 H 4.903613 4.507116 4.797364 3.074250 2.572658 15 H 6.228659 5.628346 5.202738 4.290226 4.775004 16 H 6.371883 5.452142 5.595779 4.727678 4.534819 17 H 6.874924 6.375938 6.245296 4.741295 4.885995 11 12 13 14 15 11 Br 0.000000 12 H 2.490435 0.000000 13 H 3.860970 2.530501 0.000000 14 H 3.038824 3.062178 1.761195 0.000000 15 H 3.776496 2.599743 2.516567 3.088193 0.000000 16 H 2.924911 3.122014 3.074244 2.533185 1.770994 17 H 4.331363 3.781848 2.486139 2.506238 1.770720 16 17 16 H 0.000000 17 H 1.774356 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588117 0.865288 0.295205 2 6 0 1.281062 1.330217 -0.350663 3 6 0 0.005380 0.737321 0.246300 4 6 0 -1.267049 1.360158 -0.326190 5 6 0 -2.582681 0.872414 0.284430 6 1 0 -3.429895 1.414164 -0.150227 7 1 0 -2.729685 -0.195799 0.105531 8 1 0 -2.600382 1.037093 1.368753 9 1 0 -1.172997 2.445775 -0.154116 10 1 0 -1.275645 1.219039 -1.414809 11 35 0 -0.006100 -1.243945 -0.048628 12 1 0 0.016071 0.825830 1.336222 13 1 0 1.192696 2.421396 -0.236407 14 1 0 1.295422 1.129738 -1.429251 15 1 0 2.602079 1.090739 1.368616 16 1 0 2.721967 -0.213353 0.176396 17 1 0 3.444882 1.371069 -0.163228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2593568 1.8480954 1.0841314 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.6701805397 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.41D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999938 0.010023 0.000090 -0.004859 Ang= 1.28 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34112744. 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) = -2768.88133416 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403095 -0.000273772 0.000108544 2 6 -0.000415485 0.000852854 0.000269882 3 6 -0.001247272 0.002345926 0.000640149 4 6 -0.001194122 0.001029644 0.000702790 5 6 -0.000042680 0.000288811 -0.000578633 6 1 0.000080280 -0.000060392 -0.000166249 7 1 0.000108811 -0.000537128 -0.000261978 8 1 -0.000030052 0.000056691 0.000042394 9 1 0.000520611 -0.001431009 0.000045415 10 1 0.000471279 -0.000021142 -0.000077148 11 35 0.000814317 -0.001366641 -0.000068900 12 1 0.000725347 -0.000339271 -0.000388509 13 1 -0.000473111 -0.000165672 -0.000027462 14 1 -0.000043667 0.000023188 -0.000179437 15 1 0.000024806 0.000018296 0.000131404 16 1 0.000181064 -0.000302171 -0.000226018 17 1 0.000116779 -0.000118214 0.000033755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345926 RMS 0.000608591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002293498 RMS 0.000581663 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 DE= -5.87D-04 DEPred=-6.55D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 1.2000D+00 1.2711D+00 Trust test= 8.96D-01 RLast= 4.24D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00343 0.00352 0.00432 0.00490 0.03119 Eigenvalues --- 0.03452 0.04154 0.04744 0.04822 0.05096 Eigenvalues --- 0.05496 0.05554 0.05574 0.05660 0.08767 Eigenvalues --- 0.08993 0.09649 0.12544 0.12615 0.15935 Eigenvalues --- 0.15981 0.15988 0.16001 0.16004 0.16016 Eigenvalues --- 0.17005 0.19723 0.21888 0.24191 0.26899 Eigenvalues --- 0.28184 0.29308 0.29760 0.31856 0.33754 Eigenvalues --- 0.33921 0.34019 0.34031 0.34110 0.34189 Eigenvalues --- 0.34270 0.34455 0.34473 0.36307 0.39958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-2.38016047D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23335 -0.23335 Iteration 1 RMS(Cart)= 0.02579054 RMS(Int)= 0.00032330 Iteration 2 RMS(Cart)= 0.00041241 RMS(Int)= 0.00003961 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89177 -0.00015 0.00047 -0.00059 -0.00012 2.89166 R2 2.07288 -0.00002 -0.00000 0.00001 0.00000 2.07288 R3 2.06620 0.00042 -0.00011 0.00124 0.00114 2.06734 R4 2.07011 -0.00013 0.00002 -0.00060 -0.00058 2.06953 R5 2.88779 0.00015 -0.00088 0.00021 -0.00067 2.88712 R6 2.08002 0.00006 0.00015 0.00110 0.00125 2.08127 R7 2.07332 -0.00005 0.00009 -0.00019 -0.00010 2.07323 R8 2.88748 -0.00031 -0.00015 -0.00053 -0.00068 2.88680 R9 3.78537 0.00152 0.00309 0.01223 0.01532 3.80068 R10 2.06653 0.00030 -0.00011 0.00237 0.00226 2.06880 R11 2.89174 -0.00030 0.00068 0.00041 0.00109 2.89283 R12 2.08472 -0.00143 -0.00143 -0.00231 -0.00374 2.08098 R13 2.07447 -0.00026 0.00004 -0.00056 -0.00052 2.07395 R14 2.07025 -0.00018 0.00011 -0.00055 -0.00045 2.06981 R15 2.06551 0.00056 -0.00036 0.00117 0.00081 2.06632 R16 2.07284 0.00001 0.00005 0.00024 0.00029 2.07313 A1 1.94061 -0.00020 -0.00018 -0.00137 -0.00155 1.93906 A2 1.93738 0.00009 -0.00033 0.00036 0.00003 1.93740 A3 1.92957 0.00002 0.00049 -0.00002 0.00047 1.93003 A4 1.88340 0.00004 -0.00001 0.00014 0.00013 1.88352 A5 1.88038 0.00010 -0.00006 0.00101 0.00095 1.88133 A6 1.89048 -0.00005 0.00010 -0.00006 0.00004 1.89052 A7 2.01559 -0.00176 0.00158 -0.00892 -0.00736 2.00823 A8 1.90282 0.00050 -0.00214 0.00485 0.00273 1.90555 A9 1.92647 0.00028 0.00051 -0.00407 -0.00359 1.92288 A10 1.85153 0.00087 -0.00047 0.01124 0.01078 1.86231 A11 1.90082 0.00057 0.00160 -0.00100 0.00054 1.90136 A12 1.85901 -0.00035 -0.00136 -0.00093 -0.00230 1.85671 A13 1.97214 0.00195 0.00208 0.00676 0.00877 1.98091 A14 1.90818 -0.00018 -0.00154 -0.00244 -0.00394 1.90423 A15 1.92813 -0.00046 0.00111 0.00479 0.00576 1.93389 A16 1.92115 -0.00149 -0.00023 -0.00999 -0.01019 1.91096 A17 1.92684 -0.00020 0.00115 0.00545 0.00647 1.93331 A18 1.79964 0.00018 -0.00301 -0.00594 -0.00892 1.79072 A19 2.02253 -0.00229 -0.00016 -0.01274 -0.01298 2.00955 A20 1.84595 0.00106 -0.00006 0.01042 0.01040 1.85635 A21 1.90252 0.00067 -0.00113 -0.00211 -0.00341 1.89911 A22 1.90151 0.00057 0.00004 0.00688 0.00698 1.90849 A23 1.92624 0.00050 -0.00194 -0.00434 -0.00641 1.91982 A24 1.85652 -0.00036 0.00378 0.00396 0.00776 1.86427 A25 1.92724 0.00016 0.00039 0.00094 0.00132 1.92856 A26 1.94102 -0.00037 -0.00044 -0.00183 -0.00227 1.93875 A27 1.93958 0.00003 -0.00023 -0.00008 -0.00031 1.93927 A28 1.89056 0.00008 0.00043 0.00022 0.00065 1.89120 A29 1.88124 -0.00004 -0.00061 0.00008 -0.00053 1.88071 A30 1.88215 0.00015 0.00048 0.00073 0.00120 1.88336 D1 -1.01032 -0.00025 0.00291 -0.01575 -0.01283 -1.02315 D2 1.07141 0.00008 0.00178 -0.00356 -0.00179 1.06962 D3 3.10765 0.00012 -0.00085 -0.00416 -0.00502 3.10263 D4 1.08654 -0.00027 0.00255 -0.01625 -0.01369 1.07286 D5 -3.11491 0.00006 0.00142 -0.00407 -0.00265 -3.11755 D6 -1.07867 0.00009 -0.00120 -0.00467 -0.00588 -1.08455 D7 -3.09820 -0.00026 0.00278 -0.01611 -0.01331 -3.11152 D8 -1.01647 0.00007 0.00165 -0.00392 -0.00227 -1.01874 D9 1.01977 0.00010 -0.00097 -0.00452 -0.00551 1.01426 D10 3.02342 0.00081 -0.01854 0.03925 0.02073 3.04416 D11 -1.11376 0.00011 -0.01851 0.02927 0.01075 -1.10301 D12 0.85505 -0.00002 -0.02238 0.02340 0.00099 0.85604 D13 0.91367 0.00063 -0.01646 0.03045 0.01402 0.92769 D14 3.05967 -0.00007 -0.01644 0.02047 0.00404 3.06371 D15 -1.25470 -0.00020 -0.02030 0.01460 -0.00572 -1.26042 D16 -1.08119 0.00032 -0.01541 0.02632 0.01093 -1.07026 D17 1.06481 -0.00037 -0.01539 0.01634 0.00095 1.06576 D18 3.03362 -0.00050 -0.01925 0.01047 -0.00880 3.02481 D19 -3.08190 -0.00036 0.02431 -0.00030 0.02401 -3.05789 D20 -0.97359 -0.00027 0.02422 0.00822 0.03239 -0.94120 D21 1.01637 0.00016 0.02803 0.01705 0.04503 1.06140 D22 1.06251 -0.00040 0.02501 0.00546 0.03050 1.09300 D23 -3.11236 -0.00031 0.02491 0.01397 0.03888 -3.07349 D24 -1.12241 0.00012 0.02873 0.02280 0.05152 -1.07089 D25 -0.91283 0.00033 0.02813 0.01517 0.04336 -0.86947 D26 1.19549 0.00042 0.02803 0.02369 0.05174 1.24723 D27 -3.09774 0.00084 0.03184 0.03252 0.06437 -3.03336 D28 3.08721 0.00031 -0.00150 0.01521 0.01368 3.10089 D29 -1.09659 0.00028 -0.00100 0.01491 0.01387 -1.08272 D30 1.00046 0.00024 -0.00084 0.01455 0.01367 1.01413 D31 1.00906 0.00003 -0.00134 0.00503 0.00369 1.01275 D32 3.10844 -0.00000 -0.00084 0.00473 0.00389 3.11234 D33 -1.07769 -0.00004 -0.00068 0.00437 0.00369 -1.07400 D34 -1.02326 -0.00015 -0.00483 -0.00131 -0.00610 -1.02936 D35 1.07612 -0.00019 -0.00433 -0.00161 -0.00590 1.07022 D36 -3.11001 -0.00022 -0.00417 -0.00198 -0.00611 -3.11612 Item Value Threshold Converged? Maximum Force 0.002293 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.076275 0.001800 NO RMS Displacement 0.025754 0.001200 NO Predicted change in Energy=-1.213843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073080 0.145319 0.031363 2 6 0 -0.004789 0.032969 1.555902 3 6 0 1.406367 -0.038548 2.137020 4 6 0 1.438196 -0.013651 3.664113 5 6 0 2.836803 0.032319 4.284754 6 1 0 2.770250 0.089579 5.376525 7 1 0 3.413564 -0.858456 4.021137 8 1 0 3.394744 0.910573 3.937045 9 1 0 0.873026 0.880038 3.971628 10 1 0 0.887513 -0.883753 4.043780 11 35 0 2.307262 -1.710121 1.474226 12 1 0 2.038153 0.753647 1.722567 13 1 0 -0.488037 0.914528 2.005698 14 1 0 -0.574970 -0.840122 1.896848 15 1 0 0.459551 1.036294 -0.323191 16 1 0 0.378080 -0.729067 -0.446880 17 1 0 -1.113164 0.222101 -0.302829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530199 0.000000 3 C 2.579993 1.527800 0.000000 4 C 3.937779 2.555178 1.527628 0.000000 5 C 5.154758 3.939705 2.581459 1.530820 0.000000 6 H 6.054618 4.722416 3.517242 2.171953 1.095295 7 H 5.392824 4.307802 2.872453 2.177898 1.093448 8 H 5.278804 4.242270 2.845095 2.181000 1.097054 9 H 4.118327 2.706255 2.119915 1.101210 2.161734 10 H 4.252202 2.797520 2.149259 1.097486 2.167253 11 Br 3.345226 2.896656 2.011234 2.903255 3.348967 12 H 2.772642 2.172733 1.094759 2.172163 2.779020 13 H 2.159137 1.101359 2.124704 2.705962 4.126373 14 H 2.168646 1.097104 2.150790 2.803412 4.254815 15 H 1.096924 2.180199 2.846820 4.237773 5.281330 16 H 1.093989 2.176792 2.865437 4.305338 5.386408 17 H 1.095150 2.172360 3.516935 4.722462 6.056746 6 7 8 9 10 6 H 0.000000 7 H 1.774739 0.000000 8 H 1.770911 1.771126 0.000000 9 H 2.489583 3.078822 2.522140 0.000000 10 H 2.503654 2.526279 3.084996 1.765325 0.000000 11 Br 4.322177 2.904478 3.757144 3.873366 3.049783 12 H 3.785282 3.126348 2.601706 2.536093 3.064813 13 H 4.760195 4.735817 4.336601 2.391352 3.046265 14 H 4.915587 4.518999 4.794368 3.059470 2.598092 15 H 6.222729 5.584752 5.175014 4.317504 4.789590 16 H 6.348599 5.403155 5.568436 4.728361 4.522110 17 H 6.881390 6.352602 6.226697 4.759076 4.911072 11 12 13 14 15 11 Br 0.000000 12 H 2.490832 0.000000 13 H 3.871039 2.547093 0.000000 14 H 3.040193 3.065761 1.760171 0.000000 15 H 3.766635 2.599423 2.517235 3.085408 0.000000 16 H 2.893935 3.108181 3.076800 2.532528 1.771564 17 H 4.311696 3.783592 2.489886 2.501309 1.771089 16 17 16 H 0.000000 17 H 1.774621 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573240 0.871914 0.304110 2 6 0 1.273269 1.344993 -0.349939 3 6 0 -0.003022 0.748367 0.241073 4 6 0 -1.281903 1.344183 -0.344684 5 6 0 -2.581495 0.856983 0.301154 6 1 0 -3.444740 1.360957 -0.146606 7 1 0 -2.705887 -0.221377 0.169644 8 1 0 -2.591525 1.068938 1.377492 9 1 0 -1.200245 2.435476 -0.221914 10 1 0 -1.302202 1.146764 -1.424077 11 35 0 0.004604 -1.241708 -0.049798 12 1 0 -0.001184 0.830179 1.332770 13 1 0 1.191017 2.438001 -0.242428 14 1 0 1.295881 1.140913 -1.427657 15 1 0 2.583367 1.104453 1.376054 16 1 0 2.697204 -0.209344 0.193084 17 1 0 3.436644 1.366170 -0.153710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2612928 1.8522002 1.0878964 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.8456179456 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.41D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.001285 0.000005 -0.003431 Ang= 0.42 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34112734. 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) = -2768.88145507 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000164226 0.000019839 -0.000198328 2 6 -0.000380828 0.000033228 -0.000326032 3 6 -0.000486694 0.001379176 -0.000024575 4 6 0.000856830 -0.001000478 -0.000220660 5 6 -0.000211266 0.000805639 -0.000023579 6 1 0.000134287 -0.000081701 0.000022524 7 1 -0.000047056 -0.000202926 -0.000114360 8 1 -0.000003543 -0.000039350 0.000057123 9 1 0.000134368 -0.000563124 0.000147693 10 1 -0.000438714 0.000576230 0.000122433 11 35 0.000241117 -0.000350913 0.000264049 12 1 -0.000392566 -0.000403140 0.000239792 13 1 0.000532753 -0.000224533 -0.000026902 14 1 0.000076362 -0.000072595 0.000133735 15 1 -0.000029694 0.000013822 -0.000041368 16 1 -0.000088594 0.000093165 0.000078445 17 1 -0.000060988 0.000017660 -0.000089990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379176 RMS 0.000369059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914930 RMS 0.000231736 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 DE= -1.21D-04 DEPred=-1.21D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 2.0182D+00 4.3526D-01 Trust test= 9.96D-01 RLast= 1.45D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00344 0.00351 0.00405 0.00496 0.03259 Eigenvalues --- 0.03777 0.04201 0.04801 0.04857 0.05110 Eigenvalues --- 0.05504 0.05554 0.05586 0.05661 0.08807 Eigenvalues --- 0.08933 0.09801 0.12500 0.12565 0.15801 Eigenvalues --- 0.15984 0.15990 0.16000 0.16006 0.16035 Eigenvalues --- 0.16989 0.19460 0.21938 0.24307 0.25397 Eigenvalues --- 0.28187 0.29340 0.29812 0.32091 0.33758 Eigenvalues --- 0.33901 0.34026 0.34031 0.34165 0.34263 Eigenvalues --- 0.34295 0.34451 0.34535 0.36135 0.38788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-2.62322806D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04736 -0.01348 -0.03388 Iteration 1 RMS(Cart)= 0.00603106 RMS(Int)= 0.00001620 Iteration 2 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89166 0.00026 0.00006 0.00076 0.00082 2.89248 R2 2.07288 0.00001 0.00000 0.00004 0.00004 2.07293 R3 2.06734 -0.00015 0.00004 -0.00037 -0.00034 2.06700 R4 2.06953 0.00009 -0.00002 0.00018 0.00016 2.06969 R5 2.88712 -0.00002 -0.00016 0.00016 0.00000 2.88712 R6 2.08127 -0.00042 0.00008 -0.00104 -0.00095 2.08031 R7 2.07323 0.00006 0.00001 0.00015 0.00016 2.07339 R8 2.88680 -0.00001 -0.00005 0.00012 0.00006 2.88686 R9 3.80068 0.00031 0.00117 0.00088 0.00206 3.80274 R10 2.06880 -0.00061 0.00009 -0.00134 -0.00125 2.06755 R11 2.89283 -0.00013 0.00015 -0.00030 -0.00015 2.89268 R12 2.08098 -0.00048 -0.00038 -0.00031 -0.00069 2.08030 R13 2.07395 -0.00019 -0.00002 -0.00056 -0.00058 2.07337 R14 2.06981 0.00001 -0.00001 -0.00002 -0.00003 2.06978 R15 2.06632 0.00017 -0.00001 0.00047 0.00046 2.06678 R16 2.07313 -0.00005 0.00002 -0.00012 -0.00010 2.07303 A1 1.93906 0.00005 -0.00010 0.00039 0.00029 1.93935 A2 1.93740 -0.00005 -0.00005 -0.00025 -0.00030 1.93711 A3 1.93003 0.00009 0.00009 0.00034 0.00043 1.93046 A4 1.88352 0.00001 0.00000 0.00013 0.00013 1.88366 A5 1.88133 -0.00007 0.00004 -0.00031 -0.00027 1.88106 A6 1.89052 -0.00003 0.00002 -0.00032 -0.00031 1.89021 A7 2.00823 0.00020 -0.00012 0.00017 0.00005 2.00827 A8 1.90555 0.00009 -0.00018 0.00043 0.00025 1.90580 A9 1.92288 0.00005 -0.00010 0.00188 0.00178 1.92466 A10 1.86231 -0.00034 0.00044 -0.00330 -0.00286 1.85945 A11 1.90136 -0.00011 0.00026 -0.00036 -0.00010 1.90126 A12 1.85671 0.00010 -0.00031 0.00112 0.00081 1.85752 A13 1.98091 0.00091 0.00072 0.00282 0.00353 1.98444 A14 1.90423 0.00015 -0.00041 0.00162 0.00122 1.90545 A15 1.93389 -0.00038 0.00043 -0.00075 -0.00034 1.93355 A16 1.91096 -0.00084 -0.00052 -0.00463 -0.00515 1.90582 A17 1.93331 -0.00016 0.00047 -0.00030 0.00015 1.93346 A18 1.79072 0.00023 -0.00086 0.00098 0.00012 1.79084 A19 2.00955 -0.00038 -0.00064 -0.00109 -0.00173 2.00782 A20 1.85635 0.00026 0.00048 0.00100 0.00149 1.85783 A21 1.89911 0.00012 -0.00032 0.00201 0.00167 1.90077 A22 1.90849 -0.00006 0.00034 -0.00165 -0.00131 1.90718 A23 1.91982 0.00038 -0.00059 0.00388 0.00328 1.92311 A24 1.86427 -0.00032 0.00092 -0.00462 -0.00370 1.86057 A25 1.92856 0.00023 0.00012 0.00142 0.00154 1.93010 A26 1.93875 -0.00031 -0.00017 -0.00194 -0.00212 1.93663 A27 1.93927 0.00008 -0.00005 0.00067 0.00062 1.93990 A28 1.89120 -0.00001 0.00009 -0.00054 -0.00044 1.89076 A29 1.88071 -0.00008 -0.00011 0.00022 0.00011 1.88082 A30 1.88336 0.00008 0.00013 0.00018 0.00030 1.88366 D1 -1.02315 0.00009 -0.00019 0.00224 0.00205 -1.02110 D2 1.06962 -0.00014 0.00017 -0.00159 -0.00142 1.06820 D3 3.10263 0.00005 -0.00036 0.00108 0.00072 3.10335 D4 1.07286 0.00010 -0.00028 0.00250 0.00222 1.07508 D5 -3.11755 -0.00013 0.00008 -0.00134 -0.00126 -3.11881 D6 -1.08455 0.00006 -0.00045 0.00134 0.00088 -1.08367 D7 -3.11152 0.00009 -0.00023 0.00215 0.00192 -3.10959 D8 -1.01874 -0.00015 0.00013 -0.00168 -0.00155 -1.02030 D9 1.01426 0.00005 -0.00040 0.00099 0.00059 1.01485 D10 3.04416 0.00014 -0.00171 0.00063 -0.00108 3.04308 D11 -1.10301 -0.00021 -0.00218 -0.00221 -0.00439 -1.10740 D12 0.85604 -0.00005 -0.00320 -0.00055 -0.00375 0.85229 D13 0.92769 0.00014 -0.00173 0.00238 0.00066 0.92835 D14 3.06371 -0.00021 -0.00220 -0.00046 -0.00266 3.06106 D15 -1.26042 -0.00005 -0.00322 0.00121 -0.00202 -1.26244 D16 -1.07026 0.00026 -0.00172 0.00295 0.00123 -1.06903 D17 1.06576 -0.00009 -0.00219 0.00011 -0.00208 1.06368 D18 3.02481 0.00007 -0.00321 0.00178 -0.00144 3.02338 D19 -3.05789 0.00020 0.00467 0.00325 0.00792 -3.04997 D20 -0.94120 0.00006 0.00505 0.00120 0.00625 -0.93495 D21 1.06140 -0.00012 0.00620 -0.00269 0.00351 1.06491 D22 1.09300 -0.00001 0.00508 0.00262 0.00770 1.10070 D23 -3.07349 -0.00015 0.00546 0.00057 0.00603 -3.06746 D24 -1.07089 -0.00033 0.00661 -0.00332 0.00329 -1.06760 D25 -0.86947 0.00027 0.00614 0.00419 0.01033 -0.85914 D26 1.24723 0.00014 0.00652 0.00213 0.00866 1.25588 D27 -3.03336 -0.00005 0.00767 -0.00175 0.00592 -3.02744 D28 3.10089 0.00003 0.00043 0.00322 0.00364 3.10453 D29 -1.08272 -0.00003 0.00051 0.00221 0.00272 -1.08000 D30 1.01413 -0.00008 0.00053 0.00157 0.00209 1.01622 D31 1.01275 -0.00001 -0.00002 0.00387 0.00385 1.01661 D32 3.11234 -0.00007 0.00006 0.00286 0.00292 3.11526 D33 -1.07400 -0.00011 0.00008 0.00223 0.00230 -1.07170 D34 -1.02936 0.00020 -0.00099 0.00819 0.00721 -1.02215 D35 1.07022 0.00014 -0.00091 0.00718 0.00628 1.07650 D36 -3.11612 0.00010 -0.00089 0.00655 0.00566 -3.11046 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.017456 0.001800 NO RMS Displacement 0.006033 0.001200 NO Predicted change in Energy=-1.310923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071317 0.147438 0.029990 2 6 0 -0.006424 0.032902 1.554951 3 6 0 1.403356 -0.041501 2.139040 4 6 0 1.437369 -0.017518 3.666135 5 6 0 2.837623 0.036325 4.282220 6 1 0 2.776034 0.088758 5.374508 7 1 0 3.418068 -0.850544 4.012580 8 1 0 3.388953 0.919007 3.935345 9 1 0 0.869315 0.872872 3.976583 10 1 0 0.889091 -0.887942 4.047660 11 35 0 2.302754 -1.718027 1.483464 12 1 0 2.037613 0.747612 1.724224 13 1 0 -0.485872 0.915803 2.004945 14 1 0 -0.579332 -0.838668 1.895489 15 1 0 0.465096 1.036915 -0.322693 16 1 0 0.377542 -0.727997 -0.448093 17 1 0 -1.110400 0.228213 -0.306642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530633 0.000000 3 C 2.580398 1.527801 0.000000 4 C 3.940165 2.558159 1.527662 0.000000 5 C 5.153226 3.940382 2.579999 1.530742 0.000000 6 H 6.055966 4.725908 3.517025 2.172983 1.095279 7 H 5.388210 4.306688 2.867711 2.176494 1.093690 8 H 5.274522 4.240288 2.844623 2.181337 1.097003 9 H 4.121485 2.708647 2.120811 1.100845 2.160431 10 H 4.258646 2.804193 2.150293 1.097181 2.169346 11 Br 3.350934 2.898822 2.012322 2.899082 3.346173 12 H 2.770961 2.171993 1.094100 2.171805 2.772956 13 H 2.159326 1.100854 2.122167 2.707305 4.123722 14 H 2.170385 1.097189 2.150777 2.806520 4.258835 15 H 1.096947 2.180807 2.846654 4.238855 5.275915 16 H 1.093811 2.176829 2.866501 4.307538 5.386283 17 H 1.095235 2.173117 3.517538 4.725936 6.056514 6 7 8 9 10 6 H 0.000000 7 H 1.774639 0.000000 8 H 1.770925 1.771474 0.000000 9 H 2.490905 3.076947 2.520398 0.000000 10 H 2.504999 2.529497 3.086582 1.762359 0.000000 11 Br 4.316097 2.897047 3.761050 3.870807 3.043450 12 H 3.782053 3.113893 2.597027 2.540419 3.064718 13 H 4.762141 4.731948 4.329056 2.392850 3.052328 14 H 4.921602 4.523430 4.795593 3.059232 2.605865 15 H 6.220734 5.574687 5.166597 4.321351 4.794249 16 H 6.350003 5.399762 5.567382 4.731002 4.527589 17 H 6.884714 6.350309 6.222204 4.762444 4.919727 11 12 13 14 15 11 Br 0.000000 12 H 2.491514 0.000000 13 H 3.871103 2.544616 0.000000 14 H 3.041292 3.064966 1.760365 0.000000 15 H 3.772120 2.597379 2.517321 3.086903 0.000000 16 H 2.901295 3.106802 3.076517 2.533818 1.771525 17 H 4.317632 3.782087 2.491235 2.503927 1.771001 16 17 16 H 0.000000 17 H 1.774349 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579799 0.861178 0.307709 2 6 0 1.283506 1.337427 -0.352327 3 6 0 0.002754 0.749712 0.237961 4 6 0 -1.274635 1.346719 -0.349925 5 6 0 -2.573415 0.872265 0.306760 6 1 0 -3.437673 1.371952 -0.143803 7 1 0 -2.699998 -0.207588 0.188215 8 1 0 -2.579089 1.097027 1.380475 9 1 0 -1.188616 2.438477 -0.238013 10 1 0 -1.298964 1.143005 -1.427755 11 35 0 -0.004373 -1.241916 -0.049795 12 1 0 0.004006 0.833389 1.328856 13 1 0 1.204202 2.430384 -0.247281 14 1 0 1.306868 1.130113 -1.429499 15 1 0 2.587508 1.096783 1.379027 16 1 0 2.699734 -0.220696 0.200063 17 1 0 3.447005 1.350417 -0.148512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2600003 1.8512906 1.0879951 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.8014796302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.41D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000626 -0.000097 0.002829 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=34112734. 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) = -2768.88147006 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.000099284 -0.000065714 0.000049358 2 6 -0.000037993 -0.000045124 -0.000160501 3 6 -0.000326150 0.000544753 0.000112238 4 6 0.000432735 -0.000183117 -0.000136335 5 6 -0.000109116 0.000166050 -0.000012683 6 1 0.000028634 -0.000042710 0.000010217 7 1 0.000031896 -0.000026886 0.000006104 8 1 -0.000068546 -0.000024008 0.000000095 9 1 0.000019676 -0.000161038 0.000040464 10 1 -0.000178513 0.000187985 0.000066994 11 35 0.000071136 -0.000221539 -0.000122040 12 1 -0.000143354 -0.000106151 0.000101803 13 1 0.000179132 -0.000015565 0.000025033 14 1 0.000033650 0.000011837 -0.000017485 15 1 -0.000017047 -0.000009692 0.000025691 16 1 0.000008198 -0.000013951 0.000020592 17 1 -0.000023622 0.000004870 -0.000009544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544753 RMS 0.000139902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311998 RMS 0.000077502 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 DE= -1.50D-05 DEPred=-1.31D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 2.0182D+00 8.4443D-02 Trust test= 1.14D+00 RLast= 2.81D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00311 0.00346 0.00446 0.00502 0.03271 Eigenvalues --- 0.03666 0.04199 0.04521 0.04809 0.05079 Eigenvalues --- 0.05504 0.05552 0.05594 0.05659 0.08684 Eigenvalues --- 0.08898 0.09940 0.12233 0.12609 0.15475 Eigenvalues --- 0.15978 0.15994 0.16005 0.16006 0.16130 Eigenvalues --- 0.17694 0.18972 0.22918 0.24025 0.24592 Eigenvalues --- 0.28129 0.29710 0.29848 0.32268 0.33786 Eigenvalues --- 0.33905 0.34025 0.34038 0.34174 0.34266 Eigenvalues --- 0.34411 0.34454 0.34595 0.35064 0.39283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-5.87759568D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58712 -0.45076 -0.20207 0.06572 Iteration 1 RMS(Cart)= 0.00455261 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89248 -0.00009 0.00033 -0.00056 -0.00023 2.89225 R2 2.07293 -0.00002 0.00003 -0.00010 -0.00007 2.07286 R3 2.06700 0.00001 -0.00001 -0.00004 -0.00005 2.06695 R4 2.06969 0.00003 0.00001 0.00008 0.00009 2.06979 R5 2.88712 -0.00020 0.00016 -0.00077 -0.00062 2.88651 R6 2.08031 -0.00008 -0.00043 0.00010 -0.00033 2.07998 R7 2.07339 -0.00003 0.00006 -0.00014 -0.00009 2.07330 R8 2.88686 -0.00002 -0.00001 0.00020 0.00019 2.88705 R9 3.80274 0.00026 0.00243 -0.00037 0.00206 3.80479 R10 2.06755 -0.00020 -0.00039 -0.00026 -0.00065 2.06690 R11 2.89268 -0.00010 -0.00013 -0.00012 -0.00025 2.89244 R12 2.08030 -0.00013 -0.00051 0.00027 -0.00025 2.08005 R13 2.07337 -0.00004 -0.00042 0.00022 -0.00020 2.07318 R14 2.06978 0.00001 -0.00011 0.00012 0.00001 2.06979 R15 2.06678 0.00004 0.00048 -0.00035 0.00013 2.06691 R16 2.07303 -0.00005 -0.00003 -0.00015 -0.00018 2.07286 A1 1.93935 -0.00002 0.00001 -0.00015 -0.00014 1.93921 A2 1.93711 -0.00003 -0.00008 -0.00021 -0.00029 1.93682 A3 1.93046 0.00001 0.00018 -0.00002 0.00016 1.93062 A4 1.88366 0.00003 0.00010 0.00009 0.00019 1.88385 A5 1.88106 0.00000 -0.00001 0.00001 -0.00001 1.88106 A6 1.89021 0.00001 -0.00020 0.00029 0.00009 1.89030 A7 2.00827 -0.00009 -0.00142 0.00082 -0.00060 2.00768 A8 1.90580 0.00012 0.00112 -0.00020 0.00093 1.90673 A9 1.92466 -0.00001 0.00041 -0.00013 0.00028 1.92495 A10 1.85945 -0.00009 -0.00008 -0.00150 -0.00158 1.85787 A11 1.90126 0.00005 -0.00044 0.00060 0.00016 1.90142 A12 1.85752 0.00002 0.00054 0.00032 0.00087 1.85839 A13 1.98444 0.00031 0.00268 -0.00090 0.00179 1.98622 A14 1.90545 -0.00017 0.00061 -0.00133 -0.00071 1.90474 A15 1.93355 -0.00009 0.00028 -0.00068 -0.00040 1.93315 A16 1.90582 -0.00005 -0.00435 0.00360 -0.00074 1.90507 A17 1.93346 -0.00010 0.00065 -0.00073 -0.00009 1.93337 A18 1.79084 0.00007 -0.00030 0.00023 -0.00007 1.79077 A19 2.00782 0.00001 -0.00274 0.00300 0.00026 2.00808 A20 1.85783 0.00003 0.00231 -0.00215 0.00016 1.85799 A21 1.90077 0.00001 0.00083 0.00008 0.00090 1.90168 A22 1.90718 -0.00004 0.00017 -0.00122 -0.00104 1.90614 A23 1.92311 0.00008 0.00160 0.00021 0.00181 1.92491 A24 1.86057 -0.00010 -0.00218 -0.00021 -0.00240 1.85818 A25 1.93010 0.00005 0.00097 -0.00040 0.00058 1.93068 A26 1.93663 0.00003 -0.00143 0.00142 -0.00001 1.93662 A27 1.93990 -0.00008 0.00039 -0.00091 -0.00052 1.93937 A28 1.89076 -0.00004 -0.00029 -0.00008 -0.00037 1.89039 A29 1.88082 0.00002 0.00016 -0.00002 0.00015 1.88096 A30 1.88366 0.00002 0.00021 -0.00003 0.00017 1.88383 D1 -1.02110 0.00003 -0.00136 0.00152 0.00016 -1.02094 D2 1.06820 -0.00006 -0.00158 -0.00002 -0.00159 1.06661 D3 3.10335 0.00003 -0.00002 0.00019 0.00016 3.10351 D4 1.07508 0.00002 -0.00128 0.00140 0.00011 1.07519 D5 -3.11881 -0.00006 -0.00150 -0.00014 -0.00164 -3.12045 D6 -1.08367 0.00003 0.00006 0.00007 0.00012 -1.08354 D7 -3.10959 0.00003 -0.00147 0.00162 0.00015 -3.10944 D8 -1.02030 -0.00006 -0.00169 0.00008 -0.00160 -1.02190 D9 1.01485 0.00003 -0.00013 0.00029 0.00016 1.01501 D10 3.04308 0.00005 0.00741 -0.00082 0.00659 3.04967 D11 -1.10740 0.00008 0.00410 0.00223 0.00633 -1.10107 D12 0.85229 0.00002 0.00423 0.00141 0.00564 0.85793 D13 0.92835 0.00002 0.00693 -0.00000 0.00693 0.93528 D14 3.06106 0.00004 0.00362 0.00305 0.00667 3.06773 D15 -1.26244 -0.00002 0.00375 0.00223 0.00598 -1.25645 D16 -1.06903 0.00002 0.00656 0.00010 0.00666 -1.06237 D17 1.06368 0.00004 0.00324 0.00315 0.00640 1.07008 D18 3.02338 -0.00002 0.00338 0.00233 0.00571 3.02908 D19 -3.04997 0.00002 0.00108 0.00305 0.00412 -3.04585 D20 -0.93495 -0.00001 0.00126 0.00182 0.00308 -0.93187 D21 1.06491 -0.00010 0.00031 0.00051 0.00081 1.06572 D22 1.10070 0.00006 0.00164 0.00272 0.00436 1.10507 D23 -3.06746 0.00004 0.00182 0.00150 0.00332 -3.06414 D24 -1.06760 -0.00006 0.00087 0.00018 0.00105 -1.06654 D25 -0.85914 0.00006 0.00405 0.00085 0.00490 -0.85424 D26 1.25588 0.00003 0.00424 -0.00038 0.00386 1.25974 D27 -3.02744 -0.00006 0.00329 -0.00169 0.00159 -3.02585 D28 3.10453 -0.00001 0.00443 -0.00234 0.00209 3.10662 D29 -1.08000 -0.00001 0.00377 -0.00176 0.00200 -1.07800 D30 1.01622 -0.00001 0.00333 -0.00146 0.00187 1.01809 D31 1.01661 -0.00002 0.00314 -0.00067 0.00247 1.01908 D32 3.11526 -0.00002 0.00248 -0.00010 0.00239 3.11765 D33 -1.07170 -0.00003 0.00205 0.00020 0.00225 -1.06945 D34 -1.02215 0.00007 0.00476 0.00019 0.00495 -1.01721 D35 1.07650 0.00007 0.00410 0.00076 0.00486 1.08136 D36 -3.11046 0.00007 0.00366 0.00106 0.00472 -3.10574 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.012204 0.001800 NO RMS Displacement 0.004552 0.001200 NO Predicted change in Energy=-2.933756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070322 0.145314 0.029642 2 6 0 -0.007244 0.036021 1.554942 3 6 0 1.401798 -0.040321 2.139706 4 6 0 1.437469 -0.020392 3.666922 5 6 0 2.837932 0.037023 4.281880 6 1 0 2.777785 0.084101 5.374500 7 1 0 3.422191 -0.845999 4.007612 8 1 0 3.384445 0.923801 3.938142 9 1 0 0.867447 0.867461 3.980556 10 1 0 0.890244 -0.891712 4.047614 11 35 0 2.300234 -1.716967 1.479790 12 1 0 2.036338 0.748934 1.726508 13 1 0 -0.482689 0.922261 2.002184 14 1 0 -0.582903 -0.832571 1.898293 15 1 0 0.469162 1.031893 -0.325528 16 1 0 0.376406 -0.733263 -0.444593 17 1 0 -1.108823 0.228065 -0.308463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530511 0.000000 3 C 2.579529 1.527474 0.000000 4 C 3.940900 2.559460 1.527762 0.000000 5 C 5.152786 3.940967 2.580189 1.530611 0.000000 6 H 6.056647 4.727338 3.517486 2.173290 1.095286 7 H 5.385592 4.307503 2.867085 2.176424 1.093759 8 H 5.274261 4.239263 2.845135 2.180775 1.096908 9 H 4.124394 2.709239 2.120925 1.100715 2.159453 10 H 4.259367 2.807060 2.150968 1.097077 2.170465 11 Br 3.345229 2.898806 2.013410 2.899358 3.349225 12 H 2.771593 2.171154 1.093754 2.171569 2.771155 13 H 2.159773 1.100679 2.120558 2.710526 4.123977 14 H 2.170450 1.097144 2.150576 2.805278 4.259084 15 H 1.096910 2.180571 2.845493 4.240822 5.275325 16 H 1.093783 2.176494 2.865345 4.305647 5.384423 17 H 1.095284 2.173162 3.516928 4.727475 6.056783 6 7 8 9 10 6 H 0.000000 7 H 1.774465 0.000000 8 H 1.770948 1.771565 0.000000 9 H 2.491210 3.076263 2.517986 0.000000 10 H 2.505124 2.532675 3.086925 1.760598 0.000000 11 Br 4.317484 2.899527 3.767315 3.871173 3.043491 12 H 3.781480 3.109314 2.596015 2.541866 3.064764 13 H 4.765051 4.732502 4.324657 2.395792 3.059285 14 H 4.921232 4.526609 4.794338 3.054413 2.606385 15 H 6.222408 5.569826 5.166182 4.327589 4.796033 16 H 6.347956 5.395522 5.567992 4.731319 4.524274 17 H 6.886401 6.349190 6.221508 4.765517 4.921948 11 12 13 14 15 11 Br 0.000000 12 H 2.492224 0.000000 13 H 3.870799 2.539988 0.000000 14 H 3.044632 3.064489 1.760759 0.000000 15 H 3.764071 2.597491 2.517198 3.086818 0.000000 16 H 2.893448 3.109014 3.076609 2.533624 1.771597 17 H 4.313082 3.782122 2.492598 2.504259 1.771008 16 17 16 H 0.000000 17 H 1.774426 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573567 0.870059 0.307219 2 6 0 1.275985 1.345748 -0.350401 3 6 0 -0.002282 0.751217 0.237598 4 6 0 -1.283466 1.338820 -0.351764 5 6 0 -2.579210 0.860333 0.307681 6 1 0 -3.446906 1.351655 -0.145484 7 1 0 -2.699160 -0.221026 0.195509 8 1 0 -2.585704 1.091492 1.379935 9 1 0 -1.203956 2.431319 -0.243607 10 1 0 -1.306790 1.133895 -1.429279 11 35 0 0.003719 -1.241551 -0.049911 12 1 0 -0.002909 0.835014 1.328137 13 1 0 1.191824 2.437541 -0.239045 14 1 0 1.299575 1.143803 -1.428542 15 1 0 2.580470 1.100451 1.379639 16 1 0 2.696352 -0.210910 0.194117 17 1 0 3.439484 1.363993 -0.146503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2610062 1.8512381 1.0882104 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.8058473672 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.41D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000096 0.000040 -0.002613 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=34112734. 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) = -2768.88147241 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000045838 0.000003174 0.000011324 2 6 0.000091230 -0.000081649 -0.000029012 3 6 -0.000094197 0.000069035 0.000191251 4 6 0.000082592 0.000061876 -0.000116625 5 6 -0.000052944 -0.000066064 -0.000067541 6 1 -0.000019404 -0.000014528 -0.000008671 7 1 0.000032391 -0.000005633 -0.000002350 8 1 -0.000015824 0.000003123 -0.000005844 9 1 -0.000025978 0.000031548 -0.000027296 10 1 -0.000011715 -0.000019879 0.000003235 11 35 0.000099507 -0.000082881 0.000035412 12 1 0.000020636 0.000021347 0.000007833 13 1 -0.000027038 0.000036720 0.000005750 14 1 -0.000019057 0.000014634 -0.000012423 15 1 0.000000367 -0.000002441 -0.000001678 16 1 -0.000013119 0.000019200 0.000005956 17 1 -0.000001610 0.000012417 0.000010679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191251 RMS 0.000050863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225362 RMS 0.000043616 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 DE= -2.36D-06 DEPred=-2.93D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 2.0182D+00 7.3169D-02 Trust test= 8.03D-01 RLast= 2.44D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00343 0.00366 0.00451 0.00468 0.03354 Eigenvalues --- 0.03592 0.04163 0.04535 0.04818 0.05065 Eigenvalues --- 0.05508 0.05554 0.05597 0.05670 0.08737 Eigenvalues --- 0.08892 0.10016 0.12055 0.12620 0.14717 Eigenvalues --- 0.15968 0.15994 0.16006 0.16010 0.16258 Eigenvalues --- 0.16804 0.19143 0.22802 0.24325 0.25495 Eigenvalues --- 0.28202 0.29719 0.30872 0.32724 0.33783 Eigenvalues --- 0.33840 0.34029 0.34042 0.34177 0.34266 Eigenvalues --- 0.34426 0.34455 0.34664 0.35338 0.38547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.07341287D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65252 0.60878 -0.25813 -0.02752 0.02435 Iteration 1 RMS(Cart)= 0.00115053 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89225 -0.00002 0.00024 -0.00032 -0.00007 2.89217 R2 2.07286 -0.00000 0.00004 -0.00004 -0.00001 2.07285 R3 2.06695 -0.00002 -0.00005 0.00002 -0.00003 2.06692 R4 2.06979 -0.00000 0.00001 -0.00001 -0.00000 2.06979 R5 2.88651 0.00002 0.00030 -0.00028 0.00002 2.88653 R6 2.07998 0.00004 -0.00015 0.00023 0.00008 2.08007 R7 2.07330 -0.00001 0.00006 -0.00008 -0.00002 2.07328 R8 2.88705 -0.00023 -0.00004 -0.00034 -0.00037 2.88668 R9 3.80479 0.00010 -0.00045 0.00068 0.00023 3.80502 R10 2.06690 0.00002 -0.00008 0.00013 0.00005 2.06695 R11 2.89244 -0.00009 -0.00002 -0.00013 -0.00015 2.89228 R12 2.08005 0.00003 0.00004 0.00008 0.00012 2.08017 R13 2.07318 0.00002 -0.00009 0.00014 0.00005 2.07323 R14 2.06979 -0.00001 -0.00003 0.00002 -0.00001 2.06978 R15 2.06691 0.00002 0.00012 -0.00010 0.00002 2.06692 R16 2.07286 -0.00000 0.00003 -0.00004 -0.00001 2.07285 A1 1.93921 0.00000 0.00014 -0.00014 -0.00001 1.93920 A2 1.93682 0.00001 0.00006 -0.00001 0.00005 1.93687 A3 1.93062 -0.00002 0.00001 -0.00008 -0.00008 1.93055 A4 1.88385 -0.00000 -0.00003 0.00004 0.00001 1.88386 A5 1.88106 0.00000 -0.00006 0.00004 -0.00002 1.88104 A6 1.89030 0.00001 -0.00012 0.00017 0.00005 1.89035 A7 2.00768 0.00013 0.00003 0.00032 0.00035 2.00803 A8 1.90673 -0.00005 -0.00003 -0.00024 -0.00026 1.90646 A9 1.92495 -0.00004 0.00030 -0.00033 -0.00003 1.92492 A10 1.85787 -0.00004 -0.00012 -0.00006 -0.00017 1.85770 A11 1.90142 -0.00002 -0.00025 0.00040 0.00015 1.90157 A12 1.85839 0.00002 0.00004 -0.00012 -0.00008 1.85831 A13 1.98622 -0.00004 0.00011 -0.00030 -0.00018 1.98604 A14 1.90474 0.00012 0.00071 -0.00038 0.00033 1.90507 A15 1.93315 0.00001 -0.00005 0.00015 0.00011 1.93326 A16 1.90507 -0.00009 -0.00109 0.00096 -0.00014 1.90493 A17 1.93337 0.00001 -0.00003 -0.00010 -0.00012 1.93325 A18 1.79077 -0.00001 0.00034 -0.00032 0.00002 1.79080 A19 2.00808 -0.00006 -0.00057 0.00053 -0.00004 2.00805 A20 1.85799 -0.00000 0.00037 -0.00047 -0.00010 1.85790 A21 1.90168 0.00002 0.00023 -0.00031 -0.00008 1.90159 A22 1.90614 0.00006 0.00004 0.00023 0.00027 1.90641 A23 1.92491 0.00000 0.00041 -0.00050 -0.00009 1.92483 A24 1.85818 -0.00001 -0.00050 0.00055 0.00004 1.85822 A25 1.93068 -0.00003 0.00017 -0.00031 -0.00014 1.93054 A26 1.93662 0.00004 -0.00051 0.00074 0.00023 1.93686 A27 1.93937 -0.00003 0.00037 -0.00050 -0.00013 1.93924 A28 1.89039 -0.00000 -0.00003 0.00003 -0.00000 1.89039 A29 1.88096 0.00002 0.00004 0.00002 0.00006 1.88102 A30 1.88383 -0.00001 -0.00003 0.00001 -0.00002 1.88382 D1 -1.02094 0.00001 0.00014 0.00056 0.00070 -1.02024 D2 1.06661 0.00001 -0.00001 0.00052 0.00052 1.06712 D3 3.10351 -0.00003 0.00020 0.00005 0.00025 3.10376 D4 1.07519 0.00002 0.00023 0.00051 0.00074 1.07593 D5 -3.12045 0.00002 0.00008 0.00047 0.00056 -3.11989 D6 -1.08354 -0.00002 0.00030 -0.00001 0.00029 -1.08325 D7 -3.10944 0.00002 0.00012 0.00066 0.00078 -3.10866 D8 -1.02190 0.00002 -0.00003 0.00062 0.00059 -1.02130 D9 1.01501 -0.00002 0.00018 0.00014 0.00033 1.01533 D10 3.04967 -0.00000 -0.00057 -0.00041 -0.00099 3.04868 D11 -1.10107 -0.00006 -0.00138 0.00034 -0.00104 -1.10211 D12 0.85793 0.00000 -0.00060 -0.00017 -0.00077 0.85716 D13 0.93528 0.00001 -0.00047 -0.00027 -0.00075 0.93453 D14 3.06773 -0.00005 -0.00129 0.00048 -0.00080 3.06693 D15 -1.25645 0.00002 -0.00051 -0.00003 -0.00053 -1.25699 D16 -1.06237 0.00002 -0.00035 -0.00029 -0.00064 -1.06301 D17 1.07008 -0.00004 -0.00116 0.00046 -0.00070 1.06938 D18 3.02908 0.00003 -0.00038 -0.00005 -0.00043 3.02866 D19 -3.04585 -0.00001 -0.00182 -0.00027 -0.00210 -3.04795 D20 -0.93187 0.00002 -0.00186 0.00001 -0.00185 -0.93372 D21 1.06572 0.00002 -0.00215 0.00026 -0.00189 1.06383 D22 1.10507 -0.00007 -0.00202 -0.00029 -0.00230 1.10276 D23 -3.06414 -0.00004 -0.00206 -0.00000 -0.00206 -3.06620 D24 -1.06654 -0.00004 -0.00234 0.00024 -0.00210 -1.06864 D25 -0.85424 -0.00001 -0.00180 -0.00038 -0.00219 -0.85642 D26 1.25974 0.00001 -0.00184 -0.00010 -0.00194 1.25780 D27 -3.02585 0.00001 -0.00213 0.00015 -0.00198 -3.02783 D28 3.10662 0.00001 0.00043 0.00025 0.00067 3.10729 D29 -1.07800 0.00001 0.00016 0.00057 0.00073 -1.07727 D30 1.01809 0.00002 0.00003 0.00075 0.00078 1.01887 D31 1.01908 0.00001 0.00030 0.00033 0.00062 1.01970 D32 3.11765 0.00002 0.00003 0.00065 0.00068 3.11833 D33 -1.06945 0.00002 -0.00010 0.00083 0.00073 -1.06872 D34 -1.01721 -0.00001 0.00065 -0.00018 0.00047 -1.01674 D35 1.08136 -0.00001 0.00038 0.00014 0.00053 1.08189 D36 -3.10574 -0.00001 0.00025 0.00032 0.00057 -3.10516 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003685 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-4.605846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070659 0.145280 0.029681 2 6 0 -0.007012 0.035266 1.554866 3 6 0 1.402087 -0.039926 2.139674 4 6 0 1.437457 -0.019347 3.666692 5 6 0 2.837818 0.036324 4.281840 6 1 0 2.777406 0.083301 5.374444 7 1 0 3.421303 -0.847233 4.007608 8 1 0 3.385270 0.922604 3.938328 9 1 0 0.868384 0.869406 3.979719 10 1 0 0.889043 -0.889861 4.047590 11 35 0 2.302184 -1.716248 1.480831 12 1 0 2.036167 0.749688 1.726383 13 1 0 -0.483164 0.921003 2.002461 14 1 0 -0.582035 -0.833844 1.897942 15 1 0 0.468387 1.032224 -0.325235 16 1 0 0.376162 -0.732890 -0.445179 17 1 0 -1.109328 0.227903 -0.307937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530471 0.000000 3 C 2.579797 1.527487 0.000000 4 C 3.940731 2.559156 1.527566 0.000000 5 C 5.152860 3.940742 2.579925 1.530529 0.000000 6 H 6.056551 4.726994 3.517162 2.173113 1.095281 7 H 5.385422 4.306749 2.866732 2.176525 1.093769 8 H 5.274960 4.239793 2.845107 2.180604 1.096903 9 H 4.124192 2.709617 2.120729 1.100778 2.159624 10 H 4.258655 2.805789 2.150755 1.097104 2.170350 11 Br 3.346865 2.899254 2.013531 2.899175 3.347247 12 H 2.771791 2.171267 1.093781 2.171328 2.771623 13 H 2.159576 1.100723 2.120468 2.709743 4.123973 14 H 2.170389 1.097135 2.150693 2.805393 4.258587 15 H 1.096907 2.180530 2.845537 4.240328 5.275525 16 H 1.093765 2.176480 2.866040 4.306155 5.384807 17 H 1.095283 2.173072 3.517063 4.727041 6.056626 6 7 8 9 10 6 H 0.000000 7 H 1.774469 0.000000 8 H 1.770977 1.771558 0.000000 9 H 2.491502 3.076527 2.517788 0.000000 10 H 2.504696 2.532934 3.086765 1.760697 0.000000 11 Br 4.315604 2.896932 3.765091 3.871154 3.044362 12 H 3.781780 3.110103 2.596667 2.540782 3.064640 13 H 4.764802 4.732033 4.325780 2.395599 3.056916 14 H 4.920678 4.525217 4.794559 3.055908 2.605417 15 H 6.222409 5.570062 5.167030 4.326562 4.795098 16 H 6.348241 5.395671 5.568710 4.731740 4.524673 17 H 6.886005 6.348736 6.222121 4.765172 4.920722 11 12 13 14 15 11 Br 0.000000 12 H 2.492368 0.000000 13 H 3.871093 2.540197 0.000000 14 H 3.044888 3.064636 1.760735 0.000000 15 H 3.765473 2.597480 2.517139 3.086764 0.000000 16 H 2.895871 3.109556 3.076482 2.533486 1.771586 17 H 4.314838 3.782176 2.492068 2.504246 1.770992 16 17 16 H 0.000000 17 H 1.774440 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.576196 0.865312 0.306908 2 6 0 1.279273 1.342902 -0.350544 3 6 0 -0.000155 0.751277 0.237894 4 6 0 -1.279883 1.342173 -0.350830 5 6 0 -2.576664 0.864574 0.307029 6 1 0 -3.443274 1.357831 -0.146100 7 1 0 -2.698239 -0.216462 0.193402 8 1 0 -2.583468 1.094358 1.379572 9 1 0 -1.198349 2.434382 -0.240626 10 1 0 -1.303059 1.139214 -1.428748 11 35 0 0.000307 -1.241579 -0.049908 12 1 0 -0.000296 0.834950 1.328470 13 1 0 1.197250 2.434933 -0.239502 14 1 0 1.302358 1.140674 -1.428632 15 1 0 2.583562 1.095703 1.379322 16 1 0 2.697432 -0.215812 0.193793 17 1 0 3.442731 1.358063 -0.146918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2610204 1.8513898 1.0881899 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.8059214497 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.41D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000065 -0.000014 0.001093 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=34112706. 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) = -2768.88147287 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 -0.000013733 -0.000002889 0.000008598 2 6 0.000069637 -0.000031378 -0.000010765 3 6 -0.000085183 0.000068549 0.000107133 4 6 0.000046790 0.000015460 -0.000057869 5 6 -0.000031666 -0.000014143 -0.000014818 6 1 -0.000005963 -0.000004415 -0.000001908 7 1 0.000004555 0.000003843 -0.000000366 8 1 -0.000000042 0.000004956 0.000001182 9 1 0.000007149 -0.000002506 -0.000016761 10 1 -0.000012008 -0.000008627 0.000007752 11 35 0.000033636 -0.000055724 -0.000018908 12 1 0.000008693 0.000000945 -0.000006339 13 1 -0.000017782 0.000015600 0.000008117 14 1 -0.000005472 0.000005852 -0.000003332 15 1 0.000001272 -0.000002057 -0.000004449 16 1 -0.000000501 0.000002410 -0.000003326 17 1 0.000000618 0.000004123 0.000006059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107133 RMS 0.000029070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082529 RMS 0.000014650 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 DE= -4.56D-07 DEPred=-4.61D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 7.11D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00341 0.00367 0.00444 0.00461 0.03523 Eigenvalues --- 0.03584 0.04186 0.04552 0.04801 0.05063 Eigenvalues --- 0.05506 0.05553 0.05595 0.05669 0.08762 Eigenvalues --- 0.08888 0.10351 0.12216 0.12631 0.15397 Eigenvalues --- 0.15952 0.15980 0.15995 0.16011 0.16424 Eigenvalues --- 0.16904 0.19264 0.23738 0.24091 0.25666 Eigenvalues --- 0.28443 0.29716 0.31765 0.32674 0.33784 Eigenvalues --- 0.34004 0.34035 0.34168 0.34228 0.34316 Eigenvalues --- 0.34431 0.34594 0.34949 0.35189 0.39246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.26304674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70405 -0.59348 -0.11318 0.00753 -0.00107 RFO-DIIS coefs: -0.00385 Iteration 1 RMS(Cart)= 0.00036253 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89217 -0.00001 -0.00007 0.00005 -0.00002 2.89215 R2 2.07285 0.00000 -0.00001 0.00001 0.00000 2.07286 R3 2.06692 -0.00000 -0.00003 0.00002 -0.00000 2.06691 R4 2.06979 -0.00000 0.00001 -0.00002 -0.00001 2.06978 R5 2.88653 -0.00003 -0.00007 -0.00011 -0.00018 2.88635 R6 2.08007 0.00002 0.00003 0.00006 0.00009 2.08016 R7 2.07328 -0.00000 -0.00002 0.00001 -0.00001 2.07327 R8 2.88668 -0.00008 -0.00025 -0.00007 -0.00032 2.88637 R9 3.80502 0.00007 0.00051 0.00005 0.00056 3.80558 R10 2.06695 0.00001 -0.00002 0.00006 0.00003 2.06698 R11 2.89228 -0.00004 -0.00012 -0.00001 -0.00013 2.89215 R12 2.08017 -0.00001 0.00002 -0.00001 0.00001 2.08018 R13 2.07323 0.00002 0.00001 0.00005 0.00006 2.07329 R14 2.06978 -0.00000 -0.00001 0.00000 -0.00000 2.06978 R15 2.06692 -0.00000 0.00002 -0.00004 -0.00002 2.06691 R16 2.07285 0.00000 -0.00002 0.00004 0.00002 2.07286 A1 1.93920 0.00001 -0.00003 0.00008 0.00005 1.93925 A2 1.93687 0.00001 -0.00000 0.00006 0.00006 1.93693 A3 1.93055 -0.00001 -0.00003 -0.00006 -0.00009 1.93046 A4 1.88386 -0.00001 0.00003 -0.00006 -0.00003 1.88383 A5 1.88104 0.00000 -0.00001 -0.00001 -0.00002 1.88102 A6 1.89035 0.00000 0.00005 -0.00001 0.00003 1.89038 A7 2.00803 0.00003 0.00017 0.00002 0.00019 2.00823 A8 1.90646 -0.00001 -0.00011 0.00003 -0.00008 1.90639 A9 1.92492 -0.00001 -0.00000 -0.00005 -0.00005 1.92487 A10 1.85770 -0.00001 -0.00024 0.00022 -0.00003 1.85767 A11 1.90157 -0.00000 0.00015 -0.00011 0.00004 1.90161 A12 1.85831 0.00000 0.00000 -0.00011 -0.00011 1.85820 A13 1.98604 -0.00000 0.00014 -0.00009 0.00005 1.98609 A14 1.90507 0.00000 0.00011 -0.00017 -0.00006 1.90501 A15 1.93326 0.00000 0.00008 -0.00000 0.00008 1.93334 A16 1.90493 -0.00000 -0.00022 0.00017 -0.00005 1.90489 A17 1.93325 0.00000 -0.00005 0.00015 0.00010 1.93335 A18 1.79080 -0.00000 -0.00009 -0.00005 -0.00014 1.79066 A19 2.00805 0.00001 -0.00006 0.00017 0.00011 2.00816 A20 1.85790 -0.00001 -0.00000 -0.00016 -0.00016 1.85774 A21 1.90159 -0.00000 0.00000 0.00002 0.00002 1.90162 A22 1.90641 0.00000 0.00011 -0.00014 -0.00003 1.90638 A23 1.92483 -0.00000 0.00007 -0.00001 0.00006 1.92489 A24 1.85822 0.00000 -0.00012 0.00010 -0.00002 1.85820 A25 1.93054 -0.00001 -0.00003 -0.00004 -0.00007 1.93047 A26 1.93686 0.00001 0.00015 -0.00008 0.00007 1.93693 A27 1.93924 -0.00000 -0.00016 0.00015 -0.00001 1.93923 A28 1.89039 0.00000 -0.00003 0.00002 -0.00001 1.89038 A29 1.88102 0.00000 0.00004 -0.00004 0.00001 1.88103 A30 1.88382 -0.00000 0.00002 -0.00001 0.00001 1.88383 D1 -1.02024 0.00000 0.00049 -0.00009 0.00039 -1.01984 D2 1.06712 0.00001 0.00021 0.00022 0.00043 1.06755 D3 3.10376 -0.00001 0.00015 0.00008 0.00023 3.10399 D4 1.07593 0.00000 0.00050 -0.00008 0.00043 1.07636 D5 -3.11989 0.00001 0.00022 0.00024 0.00046 -3.11943 D6 -1.08325 -0.00001 0.00017 0.00010 0.00026 -1.08299 D7 -3.10866 0.00000 0.00054 -0.00009 0.00045 -3.10822 D8 -1.02130 0.00001 0.00026 0.00022 0.00048 -1.02082 D9 1.01533 -0.00000 0.00020 0.00008 0.00028 1.01562 D10 3.04868 -0.00000 -0.00017 0.00014 -0.00003 3.04865 D11 -1.10211 -0.00000 -0.00028 0.00017 -0.00010 -1.10222 D12 0.85716 -0.00000 -0.00028 0.00002 -0.00026 0.85690 D13 0.93453 -0.00000 0.00004 -0.00007 -0.00003 0.93450 D14 3.06693 -0.00000 -0.00007 -0.00004 -0.00011 3.06682 D15 -1.25699 -0.00000 -0.00007 -0.00019 -0.00027 -1.25725 D16 -1.06301 0.00000 0.00008 0.00000 0.00008 -1.06293 D17 1.06938 -0.00000 -0.00003 0.00003 0.00001 1.06939 D18 3.02866 0.00000 -0.00003 -0.00012 -0.00015 3.02851 D19 -3.04795 -0.00000 -0.00052 0.00005 -0.00048 -3.04843 D20 -0.93372 -0.00000 -0.00042 -0.00014 -0.00056 -0.93428 D21 1.06383 -0.00000 -0.00057 -0.00009 -0.00066 1.06317 D22 1.10276 -0.00000 -0.00060 0.00020 -0.00039 1.10237 D23 -3.06620 -0.00000 -0.00050 0.00002 -0.00048 -3.06667 D24 -1.06864 -0.00001 -0.00064 0.00007 -0.00057 -1.06921 D25 -0.85642 0.00000 -0.00035 0.00009 -0.00026 -0.85668 D26 1.25780 0.00000 -0.00025 -0.00009 -0.00034 1.25746 D27 -3.02783 -0.00000 -0.00039 -0.00004 -0.00044 -3.02826 D28 3.10729 -0.00000 0.00074 -0.00004 0.00070 3.10799 D29 -1.07727 -0.00000 0.00078 -0.00009 0.00069 -1.07658 D30 1.01887 0.00000 0.00080 -0.00006 0.00074 1.01961 D31 1.01970 0.00000 0.00070 0.00015 0.00085 1.02056 D32 3.11833 0.00000 0.00074 0.00010 0.00084 3.11917 D33 -1.06872 0.00001 0.00076 0.00013 0.00089 -1.06782 D34 -1.01674 0.00000 0.00075 0.00012 0.00086 -1.01588 D35 1.08189 0.00000 0.00079 0.00006 0.00085 1.08274 D36 -3.10516 0.00000 0.00081 0.00009 0.00091 -3.10426 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-6.268742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5275 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = -0.0001 ! ! R9 R(3,11) 2.0135 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5305 -DE/DX = 0.0 ! ! R12 R(4,9) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0938 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1082 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9744 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6122 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.9372 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7755 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.3089 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0517 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.2324 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.2898 -DE/DX = 0.0 ! ! A10 A(3,2,13) 106.4382 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9521 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.4731 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7919 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1527 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.7679 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1447 -DE/DX = 0.0 ! ! A17 A(4,3,12) 110.7672 -DE/DX = 0.0 ! ! A18 A(11,3,12) 102.605 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.0526 -DE/DX = 0.0 ! ! A20 A(3,4,9) 106.4497 -DE/DX = 0.0 ! ! A21 A(3,4,10) 108.9533 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.229 -DE/DX = 0.0 ! ! A23 A(5,4,10) 110.2845 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.4682 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.6116 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.9737 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.1103 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.3114 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.7746 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.9348 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -58.4553 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) 61.1416 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 177.8324 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 61.6464 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) -178.7567 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -62.0659 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -178.1133 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -58.5164 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) 58.1744 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 174.6764 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -63.1464 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 49.1116 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 53.5448 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 175.722 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -72.02 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -60.906 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 61.2712 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 173.5292 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -174.6347 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -53.4985 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 60.953 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 63.1837 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) -175.6801 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -61.2286 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -49.0695 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 72.0667 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -173.4818 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 178.0346 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -61.7229 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 58.3768 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 58.4248 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 178.6672 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -61.2331 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.255 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 61.9875 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -177.9128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070659 0.145280 0.029681 2 6 0 -0.007012 0.035266 1.554866 3 6 0 1.402087 -0.039926 2.139674 4 6 0 1.437457 -0.019347 3.666692 5 6 0 2.837818 0.036324 4.281840 6 1 0 2.777406 0.083301 5.374444 7 1 0 3.421303 -0.847233 4.007608 8 1 0 3.385270 0.922604 3.938328 9 1 0 0.868384 0.869406 3.979719 10 1 0 0.889043 -0.889861 4.047590 11 35 0 2.302184 -1.716248 1.480831 12 1 0 2.036167 0.749688 1.726383 13 1 0 -0.483164 0.921003 2.002461 14 1 0 -0.582035 -0.833844 1.897942 15 1 0 0.468387 1.032224 -0.325235 16 1 0 0.376162 -0.732890 -0.445179 17 1 0 -1.109328 0.227903 -0.307937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530471 0.000000 3 C 2.579797 1.527487 0.000000 4 C 3.940731 2.559156 1.527566 0.000000 5 C 5.152860 3.940742 2.579925 1.530529 0.000000 6 H 6.056551 4.726994 3.517162 2.173113 1.095281 7 H 5.385422 4.306749 2.866732 2.176525 1.093769 8 H 5.274960 4.239793 2.845107 2.180604 1.096903 9 H 4.124192 2.709617 2.120729 1.100778 2.159624 10 H 4.258655 2.805789 2.150755 1.097104 2.170350 11 Br 3.346865 2.899254 2.013531 2.899175 3.347247 12 H 2.771791 2.171267 1.093781 2.171328 2.771623 13 H 2.159576 1.100723 2.120468 2.709743 4.123973 14 H 2.170389 1.097135 2.150693 2.805393 4.258587 15 H 1.096907 2.180530 2.845537 4.240328 5.275525 16 H 1.093765 2.176480 2.866040 4.306155 5.384807 17 H 1.095283 2.173072 3.517063 4.727041 6.056626 6 7 8 9 10 6 H 0.000000 7 H 1.774469 0.000000 8 H 1.770977 1.771558 0.000000 9 H 2.491502 3.076527 2.517788 0.000000 10 H 2.504696 2.532934 3.086765 1.760697 0.000000 11 Br 4.315604 2.896932 3.765091 3.871154 3.044362 12 H 3.781780 3.110103 2.596667 2.540782 3.064640 13 H 4.764802 4.732033 4.325780 2.395599 3.056916 14 H 4.920678 4.525217 4.794559 3.055908 2.605417 15 H 6.222409 5.570062 5.167030 4.326562 4.795098 16 H 6.348241 5.395671 5.568710 4.731740 4.524673 17 H 6.886005 6.348736 6.222121 4.765172 4.920722 11 12 13 14 15 11 Br 0.000000 12 H 2.492368 0.000000 13 H 3.871093 2.540197 0.000000 14 H 3.044888 3.064636 1.760735 0.000000 15 H 3.765473 2.597480 2.517139 3.086764 0.000000 16 H 2.895871 3.109556 3.076482 2.533486 1.771586 17 H 4.314838 3.782176 2.492068 2.504246 1.770992 16 17 16 H 0.000000 17 H 1.774440 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.576196 0.865312 0.306908 2 6 0 1.279273 1.342902 -0.350544 3 6 0 -0.000155 0.751277 0.237894 4 6 0 -1.279883 1.342173 -0.350830 5 6 0 -2.576664 0.864574 0.307029 6 1 0 -3.443274 1.357831 -0.146100 7 1 0 -2.698239 -0.216462 0.193402 8 1 0 -2.583468 1.094358 1.379572 9 1 0 -1.198349 2.434382 -0.240626 10 1 0 -1.303059 1.139214 -1.428748 11 35 0 0.000307 -1.241579 -0.049908 12 1 0 -0.000296 0.834950 1.328470 13 1 0 1.197250 2.434933 -0.239502 14 1 0 1.302358 1.140674 -1.428632 15 1 0 2.583562 1.095703 1.379322 16 1 0 2.697432 -0.215812 0.193793 17 1 0 3.442731 1.358063 -0.146918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2610204 1.8513898 1.0881899 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88662 -61.84864 -56.36880 -56.36535 -56.36519 Alpha occ. eigenvalues -- -10.24499 -10.19629 -10.19628 -10.17755 -10.17755 Alpha occ. eigenvalues -- -8.55928 -6.51228 -6.50055 -6.50050 -2.62800 Alpha occ. eigenvalues -- -2.62475 -2.62470 -2.61535 -2.61535 -0.83354 Alpha occ. eigenvalues -- -0.76049 -0.73721 -0.67582 -0.61010 -0.57545 Alpha occ. eigenvalues -- -0.47716 -0.45397 -0.44167 -0.42218 -0.40096 Alpha occ. eigenvalues -- -0.38066 -0.36166 -0.34743 -0.34518 -0.33827 Alpha occ. eigenvalues -- -0.32645 -0.26466 -0.26458 Alpha virt. eigenvalues -- 0.00421 0.08587 0.11286 0.11835 0.13324 Alpha virt. eigenvalues -- 0.15445 0.16456 0.16535 0.17214 0.18613 Alpha virt. eigenvalues -- 0.18962 0.19614 0.21238 0.22758 0.25017 Alpha virt. eigenvalues -- 0.26465 0.32665 0.43191 0.43511 0.45351 Alpha virt. eigenvalues -- 0.46510 0.47727 0.50213 0.51037 0.52711 Alpha virt. eigenvalues -- 0.54749 0.56256 0.58749 0.58834 0.63691 Alpha virt. eigenvalues -- 0.65466 0.66264 0.67490 0.72824 0.76625 Alpha virt. eigenvalues -- 0.76909 0.81658 0.84991 0.88164 0.89214 Alpha virt. eigenvalues -- 0.89924 0.90474 0.90832 0.92641 0.92667 Alpha virt. eigenvalues -- 0.94024 0.95516 0.97760 0.98981 0.99776 Alpha virt. eigenvalues -- 1.05559 1.11859 1.32921 1.40629 1.43542 Alpha virt. eigenvalues -- 1.50707 1.53424 1.56465 1.61167 1.67065 Alpha virt. eigenvalues -- 1.76677 1.81038 1.89047 1.90182 1.91487 Alpha virt. eigenvalues -- 1.96527 1.98789 1.99667 2.00288 2.08649 Alpha virt. eigenvalues -- 2.15571 2.22534 2.27404 2.29868 2.32621 Alpha virt. eigenvalues -- 2.37616 2.39417 2.40740 2.56878 2.57434 Alpha virt. eigenvalues -- 2.72864 2.76737 4.10528 4.20234 4.30862 Alpha virt. eigenvalues -- 4.41016 4.52993 8.67160 73.64206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077839 0.372820 -0.040324 0.003837 -0.000123 0.000001 2 C 0.372820 5.020188 0.367245 -0.040970 0.003836 -0.000103 3 C -0.040324 0.367245 5.003514 0.367237 -0.040307 0.004191 4 C 0.003837 -0.040970 0.367237 5.020239 0.372799 -0.027953 5 C -0.000123 0.003836 -0.040307 0.372799 5.077794 0.371077 6 H 0.000001 -0.000103 0.004191 -0.027953 0.371077 0.570402 7 H 0.000002 0.000127 -0.006448 -0.033665 0.378200 -0.027601 8 H -0.000001 0.000057 -0.004726 -0.036407 0.376659 -0.030903 9 H -0.000010 -0.003818 -0.038620 0.360413 -0.037969 -0.002744 10 H -0.000024 -0.004452 -0.038616 0.373159 -0.036206 -0.002952 11 Br -0.011557 -0.051432 0.251085 -0.051439 -0.011523 0.000225 12 H -0.003739 -0.045960 0.365285 -0.045962 -0.003745 -0.000055 13 H -0.037961 0.360413 -0.038622 -0.003819 -0.000010 -0.000006 14 H -0.036209 0.373169 -0.038632 -0.004454 -0.000024 0.000002 15 H 0.376650 -0.036400 -0.004715 0.000057 -0.000001 0.000000 16 H 0.378198 -0.033681 -0.006466 0.000128 0.000002 -0.000000 17 H 0.371076 -0.027954 0.004192 -0.000103 0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000002 -0.000001 -0.000010 -0.000024 -0.011557 -0.003739 2 C 0.000127 0.000057 -0.003818 -0.004452 -0.051432 -0.045960 3 C -0.006448 -0.004726 -0.038620 -0.038616 0.251085 0.365285 4 C -0.033665 -0.036407 0.360413 0.373159 -0.051439 -0.045962 5 C 0.378200 0.376659 -0.037969 -0.036206 -0.011523 -0.003745 6 H -0.027601 -0.030903 -0.002744 -0.002952 0.000225 -0.000055 7 H 0.530916 -0.029473 0.004914 -0.003720 0.013762 -0.000097 8 H -0.029473 0.576137 -0.003846 0.004949 0.000005 0.005087 9 H 0.004914 -0.003846 0.605795 -0.034439 0.005369 -0.001929 10 H -0.003720 0.004949 -0.034439 0.578412 -0.001628 0.005960 11 Br 0.013762 0.000005 0.005369 -0.001628 35.061190 -0.045999 12 H -0.000097 0.005087 -0.001929 0.005960 -0.045999 0.591090 13 H -0.000006 0.000003 0.005349 -0.000096 0.005369 -0.001937 14 H 0.000006 0.000006 -0.000096 0.004688 -0.001623 0.005962 15 H 0.000000 -0.000002 0.000003 0.000006 0.000005 0.005080 16 H -0.000001 0.000000 -0.000006 0.000006 0.013792 -0.000097 17 H -0.000000 0.000000 -0.000006 0.000002 0.000225 -0.000055 13 14 15 16 17 1 C -0.037961 -0.036209 0.376650 0.378198 0.371076 2 C 0.360413 0.373169 -0.036400 -0.033681 -0.027954 3 C -0.038622 -0.038632 -0.004715 -0.006466 0.004192 4 C -0.003819 -0.004454 0.000057 0.000128 -0.000103 5 C -0.000010 -0.000024 -0.000001 0.000002 0.000001 6 H -0.000006 0.000002 0.000000 -0.000000 -0.000000 7 H -0.000006 0.000006 0.000000 -0.000001 -0.000000 8 H 0.000003 0.000006 -0.000002 0.000000 0.000000 9 H 0.005349 -0.000096 0.000003 -0.000006 -0.000006 10 H -0.000096 0.004688 0.000006 0.000006 0.000002 11 Br 0.005369 -0.001623 0.000005 0.013792 0.000225 12 H -0.001937 0.005962 0.005080 -0.000097 -0.000055 13 H 0.605771 -0.034435 -0.003860 0.004914 -0.002732 14 H -0.034435 0.578442 0.004950 -0.003707 -0.002966 15 H -0.003860 0.004950 0.576147 -0.029468 -0.030901 16 H 0.004914 -0.003707 -0.029468 0.530878 -0.027599 17 H -0.002732 -0.002966 -0.030901 -0.027599 0.570398 Mulliken charges: 1 1 C -0.450474 2 C -0.253085 3 C -0.105273 4 C -0.253096 5 C -0.450460 6 H 0.146418 7 H 0.173082 8 H 0.142455 9 H 0.141639 10 H 0.154949 11 Br -0.175828 12 H 0.171111 13 H 0.141665 14 H 0.154921 15 H 0.142450 16 H 0.173105 17 H 0.146420 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011501 2 C 0.043502 3 C 0.065838 4 C 0.043492 5 C 0.011495 11 Br -0.175828 Electronic spatial extent (au): = 1111.7461 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 2.2193 Z= 0.1362 Tot= 2.2235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9118 YY= -51.0481 ZZ= -51.4683 XY= -0.0002 XZ= 0.0002 YZ= 0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2310 YY= 0.0946 ZZ= -0.3256 XY= -0.0002 XZ= 0.0002 YZ= 0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= -39.3998 ZZZ= -0.7963 XYY= 0.0030 XXY= -10.6464 XXZ= -2.4106 XZZ= 0.0034 YZZ= -11.0207 YYZ= -1.1362 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.3118 YYYY= -473.8734 ZZZZ= -110.3135 XXXY= -0.0178 XXXZ= -0.0020 YYYX= -0.0192 YYYZ= 4.4098 ZZZX= -0.0008 ZZZY= 3.5118 XXYY= -216.9678 XXZZ= -157.2863 YYZZ= -102.8230 XXYZ= -1.9840 YYXZ= 0.0019 ZZXY= -0.0006 N-N= 4.328059214497D+02 E-N=-7.454872949743D+03 KE= 2.751104645418D+03 B after Tr= -0.362749 0.603516 0.275195 Rot= 0.999049 -0.024520 0.000730 -0.036048 Ang= -5.00 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 Br,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53047132 B2=1.52748654 B3=1.52756569 B4=1.53052909 B5=1.09528135 B6=1.09376856 B7=1.0969028 B8=1.10077819 B9=1.09710363 B10=2.01353071 B11=1.09378131 B12=1.10072319 B13=1.0971348 B14=1.09690729 B15=1.09376539 B16=1.09528337 A1=115.05167729 A2=113.79189561 A3=115.05257266 A4=110.6115536 A5=110.9737171 A6=111.110328 A7=106.44972173 A8=108.95331249 A9=109.15266636 A10=110.76785506 A11=109.23238447 A12=110.28976436 A13=111.10817214 A14=110.97438186 A15=110.6122373 D1=174.6763965 D2=-174.63469829 D3=178.03459774 D4=-61.72290785 D5=58.37679308 D6=-53.49846274 D7=60.95300761 D8=-63.14637144 D9=49.11159031 D10=119.59691959 D11=-123.71231118 D12=-58.45533444 D13=61.64637213 D14=-178.1133135 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C5H11Br1\ANZOVINO\18-Jun-202 4\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\3-bromopentane\\0,1 \C,-0.0706587625,0.145279635,0.0296811717\C,-0.0070124215,0.0352660379 ,1.5548659507\C,1.402086819,-0.0399259786,2.1396741382\C,1.437456801,- 0.0193472577,3.6666916282\C,2.8378184325,0.0363239491,4.2818398225\H,2 .7774059489,0.0833008185,5.3744443922\H,3.4213027934,-0.8472326801,4.0 076075305\H,3.3852701132,0.9226038517,3.9383280506\H,0.8683840179,0.86 94060861,3.9797192345\H,0.8890430186,-0.8898613806,4.0475903677\Br,2.3 021844983,-1.7162479197,1.4808305779\H,2.0361673512,0.7496877821,1.726 3830305\H,-0.4831641626,0.9210030487,2.002460649\H,-0.5820353767,-0.83 38440473,1.8979417942\H,0.4683867091,1.0322237995,-0.32523519\H,0.3761 620989,-0.7328897548,-0.4451792052\H,-1.1093276191,0.2279033109,-0.307 936935\\Version=ES64L-G16RevC.01\State=1-A\HF=-2768.8814729\RMSD=3.994 e-09\RMSF=2.907e-05\Dipole=-0.439525,0.686085,0.3183398\Quadrupole=-0. 182617,0.1726375,0.0099796,-0.1060698,0.2394063,0.0725392\PG=C01 [X(C5 H11Br1)]\\@ The archive entry for this job was punched. THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 7 minutes 23.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 25.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 18 16:41:33 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" -------------- 3-bromopentane -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0706587625,0.145279635,0.0296811717 C,0,-0.0070124215,0.0352660379,1.5548659507 C,0,1.402086819,-0.0399259786,2.1396741382 C,0,1.437456801,-0.0193472577,3.6666916282 C,0,2.8378184325,0.0363239491,4.2818398225 H,0,2.7774059489,0.0833008185,5.3744443922 H,0,3.4213027934,-0.8472326801,4.0076075305 H,0,3.3852701132,0.9226038517,3.9383280506 H,0,0.8683840179,0.8694060861,3.9797192345 H,0,0.8890430186,-0.8898613806,4.0475903677 Br,0,2.3021844983,-1.7162479197,1.4808305779 H,0,2.0361673512,0.7496877821,1.7263830305 H,0,-0.4831641626,0.9210030487,2.002460649 H,0,-0.5820353767,-0.8338440473,1.8979417942 H,0,0.4683867091,1.0322237995,-0.32523519 H,0,0.3761620989,-0.7328897548,-0.4451792052 H,0,-1.1093276191,0.2279033109,-0.307936935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0969 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5275 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1007 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5276 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.0135 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0938 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5305 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0953 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0938 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.1082 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9744 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.6122 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.9372 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.7755 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.3089 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.0517 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.2324 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.2898 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 106.4382 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.9521 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.4731 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.7919 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.1527 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 110.7679 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.1447 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 110.7672 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 102.605 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 115.0526 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 106.4497 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 108.9533 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.229 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 110.2845 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.4682 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.6116 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 110.9737 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 111.1103 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.3114 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.7746 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.9348 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -58.4553 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) 61.1416 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 177.8324 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 61.6464 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) -178.7567 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) -62.0659 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -178.1133 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -58.5164 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) 58.1744 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 174.6764 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -63.1464 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 49.1116 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 53.5448 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) 175.722 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -72.02 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -60.906 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 61.2712 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) 173.5292 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -174.6347 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -53.4985 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 60.953 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 63.1837 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) -175.6801 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -61.2286 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -49.0695 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 72.0667 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) -173.4818 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 178.0346 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -61.7229 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 58.3768 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 58.4248 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 178.6672 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -61.2331 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -58.255 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 61.9875 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -177.9128 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 -0.070659 0.145280 0.029681 2 6 0 -0.007012 0.035266 1.554866 3 6 0 1.402087 -0.039926 2.139674 4 6 0 1.437457 -0.019347 3.666692 5 6 0 2.837818 0.036324 4.281840 6 1 0 2.777406 0.083301 5.374444 7 1 0 3.421303 -0.847233 4.007608 8 1 0 3.385270 0.922604 3.938328 9 1 0 0.868384 0.869406 3.979719 10 1 0 0.889043 -0.889861 4.047590 11 35 0 2.302184 -1.716248 1.480831 12 1 0 2.036167 0.749688 1.726383 13 1 0 -0.483164 0.921003 2.002461 14 1 0 -0.582035 -0.833844 1.897942 15 1 0 0.468387 1.032224 -0.325235 16 1 0 0.376162 -0.732890 -0.445179 17 1 0 -1.109328 0.227903 -0.307937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530471 0.000000 3 C 2.579797 1.527487 0.000000 4 C 3.940731 2.559156 1.527566 0.000000 5 C 5.152860 3.940742 2.579925 1.530529 0.000000 6 H 6.056551 4.726994 3.517162 2.173113 1.095281 7 H 5.385422 4.306749 2.866732 2.176525 1.093769 8 H 5.274960 4.239793 2.845107 2.180604 1.096903 9 H 4.124192 2.709617 2.120729 1.100778 2.159624 10 H 4.258655 2.805789 2.150755 1.097104 2.170350 11 Br 3.346865 2.899254 2.013531 2.899175 3.347247 12 H 2.771791 2.171267 1.093781 2.171328 2.771623 13 H 2.159576 1.100723 2.120468 2.709743 4.123973 14 H 2.170389 1.097135 2.150693 2.805393 4.258587 15 H 1.096907 2.180530 2.845537 4.240328 5.275525 16 H 1.093765 2.176480 2.866040 4.306155 5.384807 17 H 1.095283 2.173072 3.517063 4.727041 6.056626 6 7 8 9 10 6 H 0.000000 7 H 1.774469 0.000000 8 H 1.770977 1.771558 0.000000 9 H 2.491502 3.076527 2.517788 0.000000 10 H 2.504696 2.532934 3.086765 1.760697 0.000000 11 Br 4.315604 2.896932 3.765091 3.871154 3.044362 12 H 3.781780 3.110103 2.596667 2.540782 3.064640 13 H 4.764802 4.732033 4.325780 2.395599 3.056916 14 H 4.920678 4.525217 4.794559 3.055908 2.605417 15 H 6.222409 5.570062 5.167030 4.326562 4.795098 16 H 6.348241 5.395671 5.568710 4.731740 4.524673 17 H 6.886005 6.348736 6.222121 4.765172 4.920722 11 12 13 14 15 11 Br 0.000000 12 H 2.492368 0.000000 13 H 3.871093 2.540197 0.000000 14 H 3.044888 3.064636 1.760735 0.000000 15 H 3.765473 2.597480 2.517139 3.086764 0.000000 16 H 2.895871 3.109556 3.076482 2.533486 1.771586 17 H 4.314838 3.782176 2.492068 2.504246 1.770992 16 17 16 H 0.000000 17 H 1.774440 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.576196 0.865312 0.306908 2 6 0 1.279273 1.342902 -0.350544 3 6 0 -0.000155 0.751277 0.237894 4 6 0 -1.279883 1.342173 -0.350830 5 6 0 -2.576664 0.864574 0.307029 6 1 0 -3.443274 1.357831 -0.146100 7 1 0 -2.698239 -0.216462 0.193402 8 1 0 -2.583468 1.094358 1.379572 9 1 0 -1.198349 2.434382 -0.240626 10 1 0 -1.303059 1.139214 -1.428748 11 35 0 0.000307 -1.241579 -0.049908 12 1 0 -0.000296 0.834950 1.328470 13 1 0 1.197250 2.434933 -0.239502 14 1 0 1.302358 1.140674 -1.428632 15 1 0 2.583562 1.095703 1.379322 16 1 0 2.697432 -0.215812 0.193793 17 1 0 3.442731 1.358063 -0.146918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2610204 1.8513898 1.0881899 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.8059214497 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.41D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135686/Gau-2030630.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=34112706. 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) = -2768.88147287 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 127 NOA= 38 NOB= 38 NVA= 89 NVB= 89 **** Warning!!: The largest alpha MO coefficient is 0.19748238D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=34117987. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.26D-15 1.85D-09 XBig12= 6.66D+01 5.37D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.26D-15 1.85D-09 XBig12= 5.88D+00 5.71D-01. 51 vectors produced by pass 2 Test12= 6.26D-15 1.85D-09 XBig12= 1.09D-01 4.27D-02. 51 vectors produced by pass 3 Test12= 6.26D-15 1.85D-09 XBig12= 2.48D-04 2.24D-03. 51 vectors produced by pass 4 Test12= 6.26D-15 1.85D-09 XBig12= 2.54D-07 8.95D-05. 19 vectors produced by pass 5 Test12= 6.26D-15 1.85D-09 XBig12= 1.43D-10 1.65D-06. 3 vectors produced by pass 6 Test12= 6.26D-15 1.85D-09 XBig12= 8.34D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 277 with 54 vectors. Isotropic polarizability for W= 0.000000 70.52 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88662 -61.84864 -56.36880 -56.36535 -56.36519 Alpha occ. eigenvalues -- -10.24499 -10.19629 -10.19628 -10.17755 -10.17755 Alpha occ. eigenvalues -- -8.55928 -6.51228 -6.50055 -6.50050 -2.62800 Alpha occ. eigenvalues -- -2.62475 -2.62470 -2.61535 -2.61535 -0.83354 Alpha occ. eigenvalues -- -0.76049 -0.73721 -0.67582 -0.61010 -0.57545 Alpha occ. eigenvalues -- -0.47716 -0.45397 -0.44167 -0.42218 -0.40096 Alpha occ. eigenvalues -- -0.38066 -0.36166 -0.34743 -0.34518 -0.33827 Alpha occ. eigenvalues -- -0.32645 -0.26466 -0.26458 Alpha virt. eigenvalues -- 0.00421 0.08587 0.11286 0.11835 0.13324 Alpha virt. eigenvalues -- 0.15445 0.16456 0.16535 0.17214 0.18613 Alpha virt. eigenvalues -- 0.18962 0.19614 0.21238 0.22758 0.25017 Alpha virt. eigenvalues -- 0.26465 0.32665 0.43191 0.43511 0.45351 Alpha virt. eigenvalues -- 0.46510 0.47727 0.50213 0.51037 0.52711 Alpha virt. eigenvalues -- 0.54749 0.56256 0.58749 0.58834 0.63691 Alpha virt. eigenvalues -- 0.65466 0.66264 0.67490 0.72824 0.76625 Alpha virt. eigenvalues -- 0.76909 0.81658 0.84991 0.88164 0.89214 Alpha virt. eigenvalues -- 0.89924 0.90474 0.90832 0.92641 0.92667 Alpha virt. eigenvalues -- 0.94024 0.95516 0.97760 0.98981 0.99776 Alpha virt. eigenvalues -- 1.05559 1.11859 1.32921 1.40629 1.43542 Alpha virt. eigenvalues -- 1.50707 1.53424 1.56465 1.61167 1.67065 Alpha virt. eigenvalues -- 1.76677 1.81038 1.89047 1.90182 1.91487 Alpha virt. eigenvalues -- 1.96527 1.98789 1.99667 2.00288 2.08649 Alpha virt. eigenvalues -- 2.15571 2.22534 2.27404 2.29868 2.32621 Alpha virt. eigenvalues -- 2.37616 2.39417 2.40740 2.56878 2.57434 Alpha virt. eigenvalues -- 2.72864 2.76737 4.10528 4.20234 4.30862 Alpha virt. eigenvalues -- 4.41016 4.52993 8.67160 73.64206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077839 0.372820 -0.040324 0.003837 -0.000123 0.000001 2 C 0.372820 5.020188 0.367245 -0.040970 0.003836 -0.000103 3 C -0.040324 0.367245 5.003515 0.367237 -0.040307 0.004191 4 C 0.003837 -0.040970 0.367237 5.020239 0.372799 -0.027953 5 C -0.000123 0.003836 -0.040307 0.372799 5.077794 0.371077 6 H 0.000001 -0.000103 0.004191 -0.027953 0.371077 0.570402 7 H 0.000002 0.000127 -0.006448 -0.033665 0.378200 -0.027601 8 H -0.000001 0.000057 -0.004726 -0.036407 0.376659 -0.030903 9 H -0.000010 -0.003818 -0.038620 0.360413 -0.037969 -0.002744 10 H -0.000024 -0.004452 -0.038616 0.373159 -0.036206 -0.002952 11 Br -0.011557 -0.051432 0.251085 -0.051439 -0.011523 0.000225 12 H -0.003739 -0.045960 0.365285 -0.045962 -0.003745 -0.000055 13 H -0.037961 0.360413 -0.038622 -0.003819 -0.000010 -0.000006 14 H -0.036209 0.373169 -0.038632 -0.004454 -0.000024 0.000002 15 H 0.376650 -0.036400 -0.004715 0.000057 -0.000001 0.000000 16 H 0.378198 -0.033681 -0.006466 0.000128 0.000002 -0.000000 17 H 0.371076 -0.027954 0.004192 -0.000103 0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000002 -0.000001 -0.000010 -0.000024 -0.011557 -0.003739 2 C 0.000127 0.000057 -0.003818 -0.004452 -0.051432 -0.045960 3 C -0.006448 -0.004726 -0.038620 -0.038616 0.251085 0.365285 4 C -0.033665 -0.036407 0.360413 0.373159 -0.051439 -0.045962 5 C 0.378200 0.376659 -0.037969 -0.036206 -0.011523 -0.003745 6 H -0.027601 -0.030903 -0.002744 -0.002952 0.000225 -0.000055 7 H 0.530916 -0.029473 0.004914 -0.003720 0.013762 -0.000097 8 H -0.029473 0.576137 -0.003846 0.004949 0.000005 0.005087 9 H 0.004914 -0.003846 0.605795 -0.034439 0.005369 -0.001929 10 H -0.003720 0.004949 -0.034439 0.578412 -0.001628 0.005960 11 Br 0.013762 0.000005 0.005369 -0.001628 35.061190 -0.045999 12 H -0.000097 0.005087 -0.001929 0.005960 -0.045999 0.591090 13 H -0.000006 0.000003 0.005349 -0.000096 0.005369 -0.001937 14 H 0.000006 0.000006 -0.000096 0.004688 -0.001623 0.005962 15 H 0.000000 -0.000002 0.000003 0.000006 0.000005 0.005080 16 H -0.000001 0.000000 -0.000006 0.000006 0.013792 -0.000097 17 H -0.000000 0.000000 -0.000006 0.000002 0.000225 -0.000055 13 14 15 16 17 1 C -0.037961 -0.036209 0.376650 0.378198 0.371076 2 C 0.360413 0.373169 -0.036400 -0.033681 -0.027954 3 C -0.038622 -0.038632 -0.004715 -0.006466 0.004192 4 C -0.003819 -0.004454 0.000057 0.000128 -0.000103 5 C -0.000010 -0.000024 -0.000001 0.000002 0.000001 6 H -0.000006 0.000002 0.000000 -0.000000 -0.000000 7 H -0.000006 0.000006 0.000000 -0.000001 -0.000000 8 H 0.000003 0.000006 -0.000002 0.000000 0.000000 9 H 0.005349 -0.000096 0.000003 -0.000006 -0.000006 10 H -0.000096 0.004688 0.000006 0.000006 0.000002 11 Br 0.005369 -0.001623 0.000005 0.013792 0.000225 12 H -0.001937 0.005962 0.005080 -0.000097 -0.000055 13 H 0.605771 -0.034435 -0.003860 0.004914 -0.002732 14 H -0.034435 0.578442 0.004950 -0.003707 -0.002966 15 H -0.003860 0.004950 0.576147 -0.029468 -0.030901 16 H 0.004914 -0.003707 -0.029468 0.530878 -0.027599 17 H -0.002732 -0.002966 -0.030901 -0.027599 0.570398 Mulliken charges: 1 1 C -0.450474 2 C -0.253085 3 C -0.105273 4 C -0.253096 5 C -0.450460 6 H 0.146418 7 H 0.173082 8 H 0.142455 9 H 0.141639 10 H 0.154949 11 Br -0.175828 12 H 0.171111 13 H 0.141665 14 H 0.154921 15 H 0.142450 16 H 0.173105 17 H 0.146420 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011501 2 C 0.043502 3 C 0.065838 4 C 0.043492 5 C 0.011495 11 Br -0.175828 APT charges: 1 1 C 0.062820 2 C 0.052932 3 C 0.408393 4 C 0.052983 5 C 0.062840 6 H -0.030271 7 H 0.013731 8 H -0.025896 9 H -0.050981 10 H -0.023637 11 Br -0.340040 12 H -0.065876 13 H -0.050952 14 H -0.023651 15 H -0.025909 16 H 0.013790 17 H -0.030278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020424 2 C -0.021670 3 C 0.342517 4 C -0.021634 5 C 0.020405 11 Br -0.340040 Electronic spatial extent (au): = 1111.7461 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 2.2193 Z= 0.1362 Tot= 2.2235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9118 YY= -51.0481 ZZ= -51.4683 XY= -0.0002 XZ= 0.0002 YZ= 0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2310 YY= 0.0946 ZZ= -0.3256 XY= -0.0002 XZ= 0.0002 YZ= 0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= -39.3998 ZZZ= -0.7963 XYY= 0.0030 XXY= -10.6464 XXZ= -2.4106 XZZ= 0.0034 YZZ= -11.0207 YYZ= -1.1362 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.3117 YYYY= -473.8734 ZZZZ= -110.3135 XXXY= -0.0178 XXXZ= -0.0020 YYYX= -0.0192 YYYZ= 4.4098 ZZZX= -0.0008 ZZZY= 3.5118 XXYY= -216.9678 XXZZ= -157.2863 YYZZ= -102.8230 XXYZ= -1.9840 YYXZ= 0.0019 ZZXY= -0.0006 N-N= 4.328059214497D+02 E-N=-7.454872952897D+03 KE= 2.751104646195D+03 Exact polarizability: 75.954 -0.001 77.843 0.000 0.181 57.758 Approx polarizability: 92.180 -0.006 120.768 0.001 2.720 87.966 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 --- -3.1171 0.0117 0.0131 0.0177 1.7482 4.3607 Low frequencies --- 94.4267 114.8074 183.9382 Diagonal vibrational polarizability: 1.4168723 5.7046015 0.7450306 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 -- 94.4265 114.8073 183.9382 Red. masses -- 2.1508 1.6768 3.1987 Frc consts -- 0.0113 0.0130 0.0638 IR Inten -- 0.0281 0.0683 0.4917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.15 -0.03 -0.10 -0.04 -0.07 -0.20 0.10 2 6 0.01 -0.04 -0.06 -0.04 0.06 0.08 0.06 -0.05 -0.07 3 6 0.00 -0.02 -0.06 -0.05 -0.00 0.00 -0.00 0.06 -0.09 4 6 -0.01 -0.04 -0.05 -0.04 -0.06 -0.08 -0.06 -0.05 -0.07 5 6 0.03 0.12 0.15 -0.03 0.10 0.04 0.07 -0.20 0.10 6 1 0.00 0.04 0.12 -0.04 -0.04 -0.10 -0.05 -0.31 0.22 7 1 0.01 0.10 0.40 -0.01 0.07 0.35 0.19 -0.21 0.12 8 1 0.13 0.35 0.10 -0.04 0.41 -0.02 0.20 -0.20 0.10 9 1 0.05 -0.03 -0.23 -0.01 -0.04 -0.29 -0.17 -0.04 -0.13 10 1 -0.12 -0.21 -0.02 -0.06 -0.26 -0.04 -0.13 -0.12 -0.06 11 35 0.00 -0.03 -0.03 0.03 -0.00 -0.00 -0.00 0.09 0.00 12 1 0.00 0.00 -0.06 -0.11 -0.00 0.00 -0.00 0.13 -0.10 13 1 -0.05 -0.03 -0.23 -0.01 0.04 0.29 0.17 -0.04 -0.13 14 1 0.12 -0.21 -0.02 -0.07 0.26 0.04 0.13 -0.12 -0.06 15 1 -0.13 0.35 0.10 -0.04 -0.41 0.02 -0.20 -0.20 0.10 16 1 -0.01 0.10 0.40 -0.01 -0.07 -0.35 -0.19 -0.21 0.12 17 1 -0.00 0.04 0.12 -0.04 0.05 0.10 0.05 -0.31 0.22 4 5 6 A A A Frequencies -- 205.5888 213.6640 260.3712 Red. masses -- 2.5751 1.1575 1.2973 Frc consts -- 0.0641 0.0311 0.0518 IR Inten -- 0.8843 0.3240 0.0591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.13 0.01 -0.02 0.02 0.02 0.03 0.00 -0.02 2 6 -0.07 -0.08 -0.05 0.00 0.02 -0.03 0.00 0.07 0.08 3 6 -0.08 0.00 -0.00 0.00 0.00 -0.07 -0.01 0.00 -0.00 4 6 -0.07 0.08 0.05 -0.00 0.02 -0.03 0.00 -0.07 -0.08 5 6 -0.12 0.13 -0.01 0.02 0.02 0.02 0.03 -0.00 0.02 6 1 -0.05 0.38 0.13 0.03 0.31 0.32 0.04 0.26 0.30 7 1 -0.30 0.17 -0.27 -0.17 0.08 -0.29 -0.18 0.05 -0.21 8 1 -0.05 -0.13 0.04 0.24 -0.31 0.10 0.27 -0.26 0.08 9 1 0.01 0.06 0.16 0.02 0.01 0.01 -0.01 -0.06 -0.22 10 1 -0.08 0.20 0.03 -0.05 0.06 -0.04 -0.01 -0.20 -0.06 11 35 0.08 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 12 1 -0.04 0.00 -0.00 0.00 0.01 -0.07 -0.09 -0.00 -0.00 13 1 0.01 -0.06 -0.16 -0.02 0.02 0.01 -0.01 0.06 0.22 14 1 -0.08 -0.20 -0.03 0.05 0.06 -0.04 -0.01 0.20 0.06 15 1 -0.05 0.13 -0.04 -0.24 -0.31 0.10 0.27 0.26 -0.08 16 1 -0.30 -0.17 0.27 0.17 0.08 -0.29 -0.18 -0.05 0.22 17 1 -0.05 -0.38 -0.13 -0.03 0.31 0.32 0.04 -0.26 -0.30 7 8 9 A A A Frequencies -- 324.5408 415.5709 449.3514 Red. masses -- 2.5106 3.5159 2.4417 Frc consts -- 0.1558 0.3578 0.2905 IR Inten -- 3.0109 1.9201 0.0694 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.01 -0.24 0.01 -0.04 -0.09 -0.01 0.02 2 6 -0.00 -0.17 0.01 -0.20 -0.03 -0.01 0.06 0.16 -0.12 3 6 0.00 -0.09 0.12 -0.00 -0.08 0.14 0.16 0.00 0.00 4 6 0.00 -0.17 0.01 0.20 -0.03 -0.01 0.06 -0.16 0.12 5 6 -0.09 0.02 -0.01 0.24 0.01 -0.04 -0.09 0.01 -0.02 6 1 0.03 0.27 0.03 0.21 -0.00 0.01 0.11 0.20 -0.20 7 1 -0.35 0.06 -0.12 0.26 0.01 -0.04 -0.31 0.04 -0.04 8 1 -0.05 -0.09 0.01 0.30 -0.01 -0.04 -0.27 0.03 -0.02 9 1 0.01 -0.15 -0.20 0.25 -0.03 -0.06 0.03 -0.14 -0.01 10 1 0.05 -0.38 0.05 0.31 -0.10 0.00 0.08 -0.25 0.14 11 35 -0.00 0.07 -0.01 0.00 0.02 -0.00 -0.01 -0.00 -0.00 12 1 0.00 -0.03 0.12 -0.00 -0.06 0.14 0.35 0.00 0.00 13 1 -0.01 -0.15 -0.20 -0.25 -0.03 -0.06 0.03 0.14 0.01 14 1 -0.05 -0.38 0.05 -0.31 -0.10 0.00 0.07 0.25 -0.14 15 1 0.05 -0.09 0.01 -0.30 -0.01 -0.04 -0.27 -0.03 0.02 16 1 0.35 0.06 -0.12 -0.26 0.01 -0.04 -0.31 -0.04 0.04 17 1 -0.03 0.27 0.03 -0.21 -0.00 0.01 0.11 -0.20 0.20 10 11 12 A A A Frequencies -- 527.0827 777.0593 826.0288 Red. masses -- 2.7496 1.1687 1.2377 Frc consts -- 0.4501 0.4158 0.4976 IR Inten -- 15.6913 1.3627 23.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.03 -0.02 2 6 0.02 0.04 -0.01 0.01 0.07 0.03 -0.01 -0.06 -0.03 3 6 -0.00 0.30 0.21 -0.01 0.00 0.00 -0.00 0.09 0.04 4 6 -0.02 0.04 -0.01 0.01 -0.07 -0.03 0.01 -0.06 -0.03 5 6 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 6 1 -0.03 0.01 0.06 0.05 0.11 0.05 0.05 0.13 0.06 7 1 0.04 -0.00 -0.10 -0.22 -0.01 0.21 -0.26 -0.02 0.22 8 1 0.03 -0.11 0.01 0.19 0.20 -0.05 0.22 0.21 -0.06 9 1 -0.20 0.09 -0.40 -0.05 -0.11 0.38 -0.15 -0.08 0.31 10 1 0.12 -0.35 0.06 0.09 0.34 -0.11 0.16 0.27 -0.09 11 35 0.00 -0.05 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 0.25 0.21 -0.15 0.00 -0.00 0.00 0.19 0.03 13 1 0.20 0.09 -0.40 -0.05 0.11 -0.38 0.15 -0.08 0.31 14 1 -0.12 -0.35 0.06 0.09 -0.34 0.11 -0.16 0.27 -0.09 15 1 -0.03 -0.11 0.01 0.19 -0.20 0.05 -0.22 0.21 -0.06 16 1 -0.04 -0.00 -0.10 -0.22 0.01 -0.21 0.26 -0.02 0.22 17 1 0.03 0.01 0.06 0.05 -0.11 -0.05 -0.05 0.13 0.06 13 14 15 A A A Frequencies -- 883.6438 940.3482 1034.5380 Red. masses -- 1.8082 2.3385 1.4974 Frc consts -- 0.8319 1.2183 0.9443 IR Inten -- 11.9854 2.6681 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.03 -0.16 0.03 -0.01 0.05 0.00 0.08 2 6 0.03 0.06 -0.08 0.05 -0.08 0.09 -0.09 -0.04 -0.05 3 6 0.00 -0.13 0.14 0.20 0.00 -0.00 0.04 -0.00 0.00 4 6 -0.03 0.06 -0.08 0.05 0.08 -0.09 -0.09 0.04 0.05 5 6 -0.08 0.01 -0.03 -0.16 -0.03 0.01 0.06 -0.00 -0.08 6 1 -0.37 -0.19 0.32 -0.37 -0.14 0.29 0.04 0.10 0.06 7 1 0.13 -0.03 0.11 -0.06 -0.06 0.17 -0.08 -0.00 0.11 8 1 0.29 0.00 -0.02 0.14 0.00 0.01 0.29 0.17 -0.11 9 1 0.05 0.04 -0.02 0.01 0.08 -0.08 -0.41 0.07 -0.09 10 1 0.19 0.07 -0.08 0.24 0.07 -0.09 0.10 -0.13 0.08 11 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.15 0.14 0.34 0.00 -0.00 0.46 -0.00 0.00 13 1 -0.05 0.04 -0.02 0.01 -0.08 0.08 -0.41 -0.07 0.09 14 1 -0.19 0.07 -0.08 0.24 -0.07 0.09 0.10 0.13 -0.08 15 1 -0.29 -0.00 -0.02 0.14 -0.00 -0.01 0.29 -0.17 0.11 16 1 -0.13 -0.03 0.11 -0.06 0.06 -0.17 -0.08 0.00 -0.11 17 1 0.37 -0.19 0.32 -0.37 0.14 -0.29 0.04 -0.10 -0.06 16 17 18 A A A Frequencies -- 1056.4251 1059.4049 1091.5267 Red. masses -- 2.0594 1.5187 1.5016 Frc consts -- 1.3541 1.0043 1.0541 IR Inten -- 0.2147 3.9327 1.5496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.08 -0.02 -0.07 0.06 -0.04 0.07 -0.02 2 6 0.16 0.02 0.05 -0.01 0.08 -0.07 0.08 -0.08 -0.01 3 6 0.00 -0.07 0.04 -0.08 0.00 -0.00 0.00 -0.01 0.08 4 6 -0.16 0.02 0.05 -0.01 -0.08 0.07 -0.08 -0.08 -0.01 5 6 0.10 0.01 -0.08 -0.02 0.07 -0.06 0.04 0.07 -0.02 6 1 0.14 0.12 -0.03 -0.29 -0.18 0.20 -0.06 -0.11 -0.02 7 1 -0.02 0.02 0.03 0.32 0.02 -0.01 0.28 0.05 -0.15 8 1 0.22 0.15 -0.11 0.27 -0.07 -0.03 -0.00 -0.10 0.02 9 1 -0.41 0.04 -0.05 0.27 -0.10 0.08 0.11 -0.11 0.20 10 1 -0.16 -0.10 0.07 0.19 -0.06 0.06 -0.27 0.11 -0.03 11 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.49 0.07 0.11 0.00 -0.00 -0.00 0.63 0.04 13 1 0.41 0.04 -0.05 0.27 0.10 -0.08 -0.11 -0.11 0.20 14 1 0.16 -0.10 0.07 0.19 0.06 -0.06 0.27 0.11 -0.03 15 1 -0.22 0.15 -0.11 0.27 0.07 0.03 0.00 -0.10 0.02 16 1 0.02 0.02 0.03 0.32 -0.02 0.01 -0.28 0.05 -0.15 17 1 -0.14 0.12 -0.03 -0.28 0.18 -0.20 0.06 -0.11 -0.02 19 20 21 A A A Frequencies -- 1130.5747 1167.9333 1240.6453 Red. masses -- 2.0738 2.2099 1.4182 Frc consts -- 1.5618 1.7760 1.2862 IR Inten -- 1.4603 10.0329 28.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 -0.04 -0.06 0.08 0.01 -0.04 -0.06 2 6 -0.11 0.06 0.06 0.01 0.09 -0.12 -0.01 0.06 0.08 3 6 0.22 0.00 0.00 -0.00 -0.14 0.15 0.00 -0.08 -0.05 4 6 -0.11 -0.06 -0.06 -0.01 0.09 -0.12 0.01 0.06 0.08 5 6 0.03 0.08 -0.01 0.04 -0.06 0.08 -0.01 -0.04 -0.06 6 1 -0.06 -0.11 -0.04 0.27 0.13 -0.19 -0.03 0.07 0.11 7 1 0.25 0.06 -0.16 -0.28 -0.01 -0.04 -0.13 -0.05 0.16 8 1 -0.04 -0.10 0.02 -0.32 0.04 0.05 0.19 0.12 -0.08 9 1 -0.06 -0.09 0.17 -0.10 0.09 -0.04 0.07 0.07 -0.14 10 1 -0.47 0.20 -0.10 -0.17 0.11 -0.12 -0.08 -0.18 0.12 11 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.17 0.00 0.00 -0.00 0.32 0.12 -0.00 0.74 -0.09 13 1 -0.06 0.09 -0.17 0.10 0.09 -0.04 -0.07 0.07 -0.14 14 1 -0.47 -0.20 0.10 0.17 0.11 -0.12 0.08 -0.18 0.12 15 1 -0.03 0.10 -0.02 0.32 0.04 0.05 -0.19 0.12 -0.08 16 1 0.26 -0.06 0.16 0.28 -0.01 -0.04 0.13 -0.05 0.16 17 1 -0.06 0.11 0.04 -0.27 0.13 -0.19 0.03 0.07 0.11 22 23 24 A A A Frequencies -- 1290.2813 1318.9509 1347.0743 Red. masses -- 1.2733 1.1720 1.1515 Frc consts -- 1.2490 1.2012 1.2311 IR Inten -- 0.3457 2.6014 19.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.07 0.01 0.05 -0.01 0.00 -0.04 -0.02 2 6 -0.02 0.03 0.06 -0.06 -0.02 0.03 0.02 0.01 -0.01 3 6 -0.06 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.07 0.05 4 6 -0.02 -0.03 -0.06 -0.06 0.02 -0.03 -0.02 0.01 -0.01 5 6 0.01 0.04 0.07 0.01 -0.05 0.01 -0.00 -0.04 -0.02 6 1 0.06 -0.06 -0.13 0.11 0.07 -0.05 0.04 0.08 0.03 7 1 0.09 0.05 -0.16 -0.12 -0.03 0.01 -0.09 -0.04 0.07 8 1 -0.18 -0.11 0.09 0.01 0.09 -0.03 0.08 0.10 -0.06 9 1 -0.22 -0.03 0.09 0.52 -0.03 -0.02 0.52 -0.03 -0.03 10 1 0.45 0.08 -0.09 -0.07 0.03 -0.03 -0.37 0.04 -0.00 11 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.45 0.00 0.00 0.58 0.00 0.00 0.00 -0.29 0.08 13 1 -0.22 0.03 -0.09 0.52 0.03 0.02 -0.52 -0.03 -0.03 14 1 0.45 -0.08 0.09 -0.07 -0.04 0.03 0.36 0.04 -0.00 15 1 -0.18 0.11 -0.09 0.01 -0.09 0.03 -0.08 0.10 -0.06 16 1 0.09 -0.05 0.16 -0.12 0.03 -0.01 0.09 -0.04 0.07 17 1 0.06 0.06 0.13 0.11 -0.07 0.05 -0.04 0.08 0.03 25 26 27 A A A Frequencies -- 1394.2497 1417.7956 1439.1496 Red. masses -- 1.3829 1.5504 1.2362 Frc consts -- 1.5839 1.8362 1.5085 IR Inten -- 2.0819 0.5641 6.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.02 -0.01 0.02 -0.09 0.03 -0.04 2 6 0.12 0.01 0.00 0.12 0.02 0.02 0.02 0.00 0.00 3 6 0.00 -0.00 -0.03 -0.13 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.12 0.01 0.00 0.12 -0.02 -0.02 0.02 -0.00 -0.00 5 6 0.01 -0.02 0.03 -0.02 0.01 -0.02 -0.09 -0.03 0.04 6 1 0.15 0.08 -0.11 -0.07 -0.05 0.03 0.22 0.22 -0.25 7 1 0.04 -0.00 -0.13 -0.01 -0.00 0.09 0.37 -0.05 -0.18 8 1 0.02 0.10 0.00 0.03 -0.09 0.01 0.37 0.15 -0.01 9 1 0.36 -0.02 -0.01 -0.25 0.01 0.02 -0.04 0.01 -0.01 10 1 0.53 -0.05 -0.00 -0.45 0.05 -0.02 -0.04 0.01 -0.00 11 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 0.11 -0.04 0.60 0.00 0.00 -0.00 0.00 0.00 13 1 -0.35 -0.02 -0.01 -0.25 -0.01 -0.02 -0.04 -0.01 0.01 14 1 -0.53 -0.05 -0.00 -0.45 -0.05 0.02 -0.04 -0.01 0.00 15 1 -0.02 0.10 0.00 0.03 0.09 -0.01 0.36 -0.15 0.01 16 1 -0.04 -0.00 -0.13 -0.02 0.00 -0.09 0.37 0.05 0.18 17 1 -0.15 0.08 -0.11 -0.08 0.05 -0.03 0.22 -0.22 0.25 28 29 30 A A A Frequencies -- 1444.3983 1499.4110 1510.3680 Red. masses -- 1.2596 1.0782 1.0752 Frc consts -- 1.5483 1.4281 1.4451 IR Inten -- 2.4516 0.0081 2.7195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.00 2 6 0.03 -0.00 0.01 -0.01 0.04 -0.04 -0.01 0.03 -0.04 3 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 4 6 -0.03 -0.00 0.01 -0.01 -0.04 0.04 0.01 0.03 -0.04 5 6 0.09 0.03 -0.04 -0.00 0.00 -0.00 0.00 -0.01 0.00 6 1 -0.21 -0.21 0.24 0.03 0.01 -0.05 -0.04 -0.00 0.07 7 1 -0.36 0.05 0.17 -0.00 -0.01 0.10 0.01 0.01 -0.11 8 1 -0.36 -0.13 0.00 0.02 -0.10 0.02 -0.04 0.13 -0.03 9 1 0.11 -0.01 0.01 0.00 0.03 -0.49 -0.00 -0.03 0.48 10 1 0.11 -0.02 0.01 0.04 0.48 -0.07 -0.04 -0.47 0.07 11 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 -0.00 13 1 -0.11 -0.01 0.01 0.00 -0.03 0.49 0.00 -0.03 0.48 14 1 -0.11 -0.02 0.01 0.04 -0.48 0.07 0.04 -0.47 0.07 15 1 0.37 -0.14 0.00 0.02 0.10 -0.02 0.04 0.13 -0.03 16 1 0.37 0.05 0.17 -0.00 0.01 -0.10 -0.01 0.01 -0.11 17 1 0.21 -0.21 0.25 0.03 -0.01 0.05 0.04 -0.00 0.07 31 32 33 A A A Frequencies -- 1526.8321 1527.3335 1537.0120 Red. masses -- 1.0427 1.0405 1.0548 Frc consts -- 1.4321 1.4300 1.4681 IR Inten -- 2.1340 10.7958 5.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.00 -0.03 -0.02 -0.02 -0.01 0.03 2 6 0.01 0.02 0.00 -0.00 -0.02 0.00 -0.02 -0.01 0.02 3 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 4 6 0.01 -0.02 -0.00 0.00 -0.02 0.00 -0.02 0.01 -0.02 5 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 -0.02 0.02 -0.03 6 1 -0.01 0.32 0.38 -0.00 0.31 0.36 0.15 0.23 -0.08 7 1 0.30 -0.05 -0.01 0.29 -0.05 -0.01 0.16 -0.06 0.46 8 1 -0.34 0.22 -0.06 -0.32 0.21 -0.06 -0.04 -0.40 0.07 9 1 -0.04 -0.01 -0.03 -0.04 -0.01 -0.06 0.04 -0.00 0.09 10 1 0.00 0.06 -0.02 0.02 0.08 -0.02 0.04 -0.09 0.00 11 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 13 1 -0.04 0.01 0.03 0.04 -0.01 -0.06 0.04 0.00 -0.09 14 1 0.00 -0.06 0.02 -0.02 0.08 -0.02 0.04 0.09 -0.00 15 1 -0.33 -0.21 0.06 0.34 0.22 -0.06 -0.04 0.39 -0.07 16 1 0.29 0.05 0.01 -0.30 -0.05 -0.01 0.16 0.06 -0.45 17 1 -0.01 -0.31 -0.36 0.00 0.32 0.38 0.15 -0.23 0.08 34 35 36 A A A Frequencies -- 1537.7359 3015.9366 3026.3921 Red. masses -- 1.0542 1.0672 1.0661 Frc consts -- 1.4688 5.7193 5.7532 IR Inten -- 6.0411 2.7814 55.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.02 0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.05 0.01 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.02 0.01 -0.02 -0.00 -0.05 0.01 -0.00 -0.05 0.01 5 6 -0.02 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 0.15 0.23 -0.08 0.03 -0.02 0.02 0.03 -0.02 0.02 7 1 0.16 -0.06 0.45 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 8 1 -0.04 -0.38 0.07 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 9 1 0.03 -0.00 0.11 0.05 0.67 0.08 0.04 0.64 0.07 10 1 0.04 -0.11 0.00 -0.01 -0.06 -0.22 -0.01 -0.06 -0.24 11 35 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 13 1 -0.04 -0.00 0.11 0.05 -0.65 -0.07 -0.05 0.66 0.08 14 1 -0.04 -0.11 0.00 -0.01 0.05 0.22 0.01 -0.06 -0.25 15 1 0.04 -0.39 0.07 -0.00 0.00 0.02 0.00 -0.00 -0.02 16 1 -0.16 -0.06 0.46 -0.00 0.02 0.00 0.00 -0.03 -0.00 17 1 -0.15 0.23 -0.08 0.03 0.02 -0.02 -0.04 -0.02 0.02 37 38 39 A A A Frequencies -- 3051.6570 3052.3764 3073.8836 Red. masses -- 1.0393 1.0389 1.0932 Frc consts -- 5.7023 5.7028 6.0857 IR Inten -- 34.2034 12.6489 2.6133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.03 0.00 -0.03 -0.01 0.01 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 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 -0.01 -0.00 0.00 0.01 0.00 0.02 0.05 5 6 -0.03 -0.00 0.03 0.03 0.00 -0.03 -0.01 -0.00 -0.01 6 1 0.28 -0.16 0.16 -0.29 0.17 -0.16 0.10 -0.06 0.05 7 1 0.03 0.29 0.04 -0.03 -0.30 -0.04 0.01 0.11 0.01 8 1 -0.01 -0.11 -0.49 0.01 0.11 0.51 -0.00 0.01 0.03 9 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.19 -0.01 10 1 0.00 0.02 0.09 -0.00 -0.01 -0.07 -0.01 -0.11 -0.58 11 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.04 13 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.23 0.02 14 1 0.00 -0.02 -0.10 0.00 -0.01 -0.07 -0.02 0.13 0.69 15 1 -0.01 0.11 0.51 -0.01 0.11 0.49 -0.00 -0.01 -0.03 16 1 0.03 -0.30 -0.04 0.03 -0.29 -0.04 0.01 -0.13 -0.01 17 1 0.29 0.17 -0.16 0.28 0.16 -0.16 0.11 0.07 -0.06 40 41 42 A A A Frequencies -- 3074.7663 3104.2045 3116.0273 Red. masses -- 1.0920 1.0898 1.1012 Frc consts -- 6.0830 6.1872 6.2995 IR Inten -- 9.4037 8.5525 20.5081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.03 0.00 -0.05 2 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.00 -0.01 3 6 0.00 0.00 0.03 0.00 -0.00 -0.07 -0.00 -0.00 -0.00 4 6 -0.00 -0.03 -0.05 -0.00 -0.01 -0.02 0.00 0.00 0.01 5 6 0.01 0.00 0.01 0.01 0.00 0.02 0.03 -0.00 0.05 6 1 -0.09 0.05 -0.05 -0.15 0.09 -0.08 -0.40 0.23 -0.20 7 1 -0.01 -0.11 -0.01 -0.01 -0.10 -0.01 -0.01 -0.12 -0.00 8 1 0.00 -0.01 -0.05 -0.00 -0.03 -0.15 0.00 -0.10 -0.43 9 1 0.02 0.23 0.02 0.00 0.08 0.01 -0.00 -0.03 -0.00 10 1 0.02 0.12 0.64 0.01 0.04 0.20 -0.00 -0.03 -0.13 11 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.00 -0.02 -0.40 -0.00 0.05 0.87 -0.00 0.00 0.00 13 1 -0.01 0.19 0.01 -0.00 0.08 0.01 -0.00 0.03 0.00 14 1 -0.01 0.10 0.51 -0.01 0.04 0.19 -0.00 0.03 0.14 15 1 -0.00 -0.01 -0.04 0.00 -0.03 -0.15 0.01 0.10 0.44 16 1 0.01 -0.08 -0.01 0.01 -0.10 -0.01 -0.01 0.12 0.00 17 1 0.07 0.04 -0.04 0.15 0.09 -0.08 -0.40 -0.24 0.21 43 44 45 A A A Frequencies -- 3117.5992 3139.3118 3140.2851 Red. masses -- 1.0997 1.1016 1.1014 Frc consts -- 6.2974 6.3963 6.3992 IR Inten -- 68.4137 4.0109 37.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 0.01 0.06 0.01 -0.01 -0.06 -0.01 2 6 0.00 -0.01 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 3 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 5 6 -0.03 0.00 -0.05 0.01 -0.06 -0.01 0.01 -0.06 -0.01 6 1 0.38 -0.22 0.20 -0.23 0.13 -0.13 -0.22 0.12 -0.12 7 1 0.00 0.09 -0.00 0.07 0.62 0.07 0.07 0.61 0.07 8 1 -0.01 0.09 0.41 0.00 0.02 0.15 0.00 0.02 0.15 9 1 0.00 0.06 0.00 0.01 0.06 0.01 0.01 0.07 0.01 10 1 0.01 0.04 0.20 -0.00 0.01 0.04 0.00 0.01 0.05 11 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 0.02 0.28 0.00 0.00 0.00 -0.00 0.00 0.04 13 1 -0.00 0.06 0.00 0.01 -0.06 -0.01 -0.01 0.07 0.01 14 1 -0.01 0.04 0.20 -0.00 -0.01 -0.04 -0.00 0.01 0.05 15 1 0.01 0.09 0.40 0.00 -0.02 -0.15 -0.00 0.02 0.15 16 1 -0.00 0.09 -0.00 0.07 -0.61 -0.07 -0.07 0.62 0.07 17 1 -0.37 -0.22 0.19 -0.23 -0.12 0.13 0.23 0.12 -0.13 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 150.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 798.197672 974.803478 1658.480023 X 1.000000 0.000138 0.000000 Y -0.000138 0.999983 -0.005870 Z -0.000001 0.005870 0.999983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10851 0.08885 0.05222 Rotational constants (GHZ): 2.26102 1.85139 1.08819 Zero-point vibrational energy 398957.6 (Joules/Mol) 95.35315 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.86 165.18 264.65 295.80 307.41 (Kelvin) 374.62 466.94 597.91 646.52 758.35 1118.01 1188.47 1271.37 1352.95 1488.47 1519.96 1524.25 1570.46 1626.64 1680.40 1785.01 1856.43 1897.68 1938.14 2006.01 2039.89 2070.62 2078.17 2157.32 2173.08 2196.77 2197.49 2211.42 2212.46 4339.26 4354.30 4390.65 4391.69 4422.63 4423.90 4466.26 4483.27 4485.53 4516.77 4518.17 Zero-point correction= 0.151955 (Hartree/Particle) Thermal correction to Energy= 0.160061 Thermal correction to Enthalpy= 0.161005 Thermal correction to Gibbs Free Energy= 0.118589 Sum of electronic and zero-point Energies= -2768.729518 Sum of electronic and thermal Energies= -2768.721412 Sum of electronic and thermal Enthalpies= -2768.720467 Sum of electronic and thermal Free Energies= -2768.762883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.440 28.146 89.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 28.647 Vibrational 98.662 22.184 19.698 Vibration 1 0.603 1.953 3.566 Vibration 2 0.608 1.937 3.186 Vibration 3 0.631 1.862 2.288 Vibration 4 0.640 1.832 2.082 Vibration 5 0.644 1.820 2.012 Vibration 6 0.668 1.745 1.659 Vibration 7 0.709 1.626 1.287 Vibration 8 0.779 1.436 0.907 Vibration 9 0.808 1.362 0.798 Vibration 10 0.882 1.190 0.594 Q Log10(Q) Ln(Q) Total Bot 0.283591D-54 -54.547308 -125.599818 Total V=0 0.222353D+16 15.347043 35.337873 Vib (Bot) 0.965756D-68 -68.015132 -156.610630 Vib (Bot) 1 0.217569D+01 0.337597 0.777345 Vib (Bot) 2 0.178210D+01 0.250932 0.577791 Vib (Bot) 3 0.109045D+01 0.037605 0.086588 Vib (Bot) 4 0.967776D+00 -0.014225 -0.032755 Vib (Bot) 5 0.928196D+00 -0.032360 -0.074512 Vib (Bot) 6 0.745843D+00 -0.127353 -0.293241 Vib (Bot) 7 0.577645D+00 -0.238339 -0.548795 Vib (Bot) 8 0.423951D+00 -0.372684 -0.858138 Vib (Bot) 9 0.381833D+00 -0.418126 -0.962772 Vib (Bot) 10 0.304246D+00 -0.516775 -1.189918 Vib (V=0) 0.757214D+02 1.879219 4.327061 Vib (V=0) 1 0.273240D+01 0.436545 1.005181 Vib (V=0) 2 0.235091D+01 0.371236 0.854803 Vib (V=0) 3 0.169961D+01 0.230350 0.530402 Vib (V=0) 4 0.158931D+01 0.201208 0.463298 Vib (V=0) 5 0.155430D+01 0.191535 0.441025 Vib (V=0) 6 0.139793D+01 0.145486 0.334994 Vib (V=0) 7 0.126399D+01 0.101742 0.234270 Vib (V=0) 8 0.115554D+01 0.062785 0.144569 Vib (V=0) 9 0.112912D+01 0.052741 0.121442 Vib (V=0) 10 0.108529D+01 0.035546 0.081848 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722121D+08 7.858610 18.095118 Rotational 0.406644D+06 5.609214 12.915694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013729 -0.000002882 0.000008602 2 6 0.000069611 -0.000031360 -0.000010793 3 6 -0.000085184 0.000068544 0.000107115 4 6 0.000046792 0.000015454 -0.000057834 5 6 -0.000031649 -0.000014141 -0.000014811 6 1 -0.000005967 -0.000004415 -0.000001911 7 1 0.000004551 0.000003842 -0.000000369 8 1 -0.000000044 0.000004957 0.000001180 9 1 0.000007144 -0.000002499 -0.000016764 10 1 -0.000012010 -0.000008628 0.000007748 11 35 0.000033643 -0.000055732 -0.000018908 12 1 0.000008698 0.000000952 -0.000006340 13 1 -0.000017778 0.000015598 0.000008121 14 1 -0.000005471 0.000005842 -0.000003324 15 1 0.000001271 -0.000002060 -0.000004447 16 1 -0.000000499 0.000002406 -0.000003327 17 1 0.000000619 0.000004122 0.000006062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107115 RMS 0.000029066 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082503 RMS 0.000014648 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 --- 0.00219 0.00228 0.00323 0.00427 0.03223 Eigenvalues --- 0.03598 0.03631 0.03972 0.04075 0.04740 Eigenvalues --- 0.04756 0.04790 0.04803 0.04902 0.07417 Eigenvalues --- 0.07703 0.08794 0.10834 0.11058 0.12698 Eigenvalues --- 0.12715 0.13986 0.14015 0.14699 0.16247 Eigenvalues --- 0.16534 0.17975 0.20912 0.22401 0.22979 Eigenvalues --- 0.28724 0.29116 0.31198 0.32522 0.32548 Eigenvalues --- 0.32676 0.33613 0.33641 0.33797 0.33881 Eigenvalues --- 0.34200 0.34298 0.34469 0.34986 0.35011 Angle between quadratic step and forces= 72.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044001 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89217 -0.00001 0.00000 -0.00003 -0.00003 2.89214 R2 2.07285 0.00000 0.00000 0.00000 0.00000 2.07286 R3 2.06692 -0.00000 0.00000 -0.00000 -0.00000 2.06692 R4 2.06979 -0.00000 0.00000 -0.00001 -0.00001 2.06978 R5 2.88653 -0.00003 0.00000 -0.00020 -0.00020 2.88633 R6 2.08007 0.00002 0.00000 0.00009 0.00009 2.08016 R7 2.07328 -0.00000 0.00000 -0.00000 -0.00000 2.07328 R8 2.88668 -0.00008 0.00000 -0.00035 -0.00035 2.88633 R9 3.80502 0.00007 0.00000 0.00070 0.00070 3.80572 R10 2.06695 0.00001 0.00000 0.00002 0.00002 2.06697 R11 2.89228 -0.00004 0.00000 -0.00014 -0.00014 2.89214 R12 2.08017 -0.00001 0.00000 -0.00001 -0.00001 2.08016 R13 2.07323 0.00002 0.00000 0.00006 0.00006 2.07328 R14 2.06978 -0.00000 0.00000 -0.00000 -0.00000 2.06978 R15 2.06692 -0.00000 0.00000 -0.00001 -0.00001 2.06692 R16 2.07285 0.00000 0.00000 0.00001 0.00001 2.07286 A1 1.93920 0.00001 0.00000 0.00005 0.00005 1.93926 A2 1.93687 0.00001 0.00000 0.00006 0.00006 1.93693 A3 1.93055 -0.00001 0.00000 -0.00010 -0.00010 1.93045 A4 1.88386 -0.00001 0.00000 -0.00004 -0.00004 1.88382 A5 1.88104 0.00000 0.00000 -0.00002 -0.00002 1.88102 A6 1.89035 0.00000 0.00000 0.00004 0.00004 1.89039 A7 2.00803 0.00003 0.00000 0.00021 0.00021 2.00824 A8 1.90646 -0.00001 0.00000 -0.00009 -0.00009 1.90637 A9 1.92492 -0.00001 0.00000 -0.00007 -0.00007 1.92485 A10 1.85770 -0.00001 0.00000 0.00002 0.00002 1.85772 A11 1.90157 -0.00000 0.00000 0.00005 0.00005 1.90162 A12 1.85831 0.00000 0.00000 -0.00014 -0.00014 1.85817 A13 1.98604 -0.00000 0.00000 0.00009 0.00009 1.98614 A14 1.90507 0.00000 0.00000 -0.00015 -0.00015 1.90492 A15 1.93326 0.00000 0.00000 0.00012 0.00012 1.93338 A16 1.90493 -0.00000 0.00000 -0.00001 -0.00001 1.90492 A17 1.93325 0.00000 0.00000 0.00013 0.00013 1.93338 A18 1.79080 -0.00000 0.00000 -0.00023 -0.00023 1.79057 A19 2.00805 0.00001 0.00000 0.00020 0.00020 2.00824 A20 1.85790 -0.00001 0.00000 -0.00018 -0.00018 1.85772 A21 1.90159 -0.00000 0.00000 0.00002 0.00002 1.90162 A22 1.90641 0.00000 0.00000 -0.00003 -0.00003 1.90637 A23 1.92483 -0.00000 0.00000 0.00002 0.00002 1.92485 A24 1.85822 0.00000 0.00000 -0.00005 -0.00005 1.85817 A25 1.93054 -0.00001 0.00000 -0.00009 -0.00009 1.93045 A26 1.93686 0.00001 0.00000 0.00007 0.00007 1.93693 A27 1.93924 -0.00000 0.00000 0.00002 0.00002 1.93926 A28 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.88382 -0.00000 0.00000 0.00000 0.00000 1.88382 D1 -1.02024 0.00000 0.00000 0.00044 0.00044 -1.01979 D2 1.06712 0.00001 0.00000 0.00054 0.00054 1.06766 D3 3.10376 -0.00001 0.00000 0.00028 0.00028 3.10404 D4 1.07593 0.00000 0.00000 0.00047 0.00047 1.07640 D5 -3.11989 0.00001 0.00000 0.00057 0.00057 -3.11933 D6 -1.08325 -0.00001 0.00000 0.00031 0.00031 -1.08295 D7 -3.10866 0.00000 0.00000 0.00049 0.00049 -3.10817 D8 -1.02130 0.00001 0.00000 0.00059 0.00059 -1.02071 D9 1.01533 -0.00000 0.00000 0.00033 0.00033 1.01566 D10 3.04868 -0.00000 0.00000 -0.00010 -0.00010 3.04858 D11 -1.10211 -0.00000 0.00000 -0.00016 -0.00016 -1.10227 D12 0.85716 -0.00000 0.00000 -0.00045 -0.00045 0.85671 D13 0.93453 -0.00000 0.00000 -0.00013 -0.00013 0.93440 D14 3.06693 -0.00000 0.00000 -0.00019 -0.00019 3.06674 D15 -1.25699 -0.00000 0.00000 -0.00048 -0.00048 -1.25747 D16 -1.06301 0.00000 0.00000 -0.00001 -0.00001 -1.06302 D17 1.06938 -0.00000 0.00000 -0.00007 -0.00007 1.06932 D18 3.02866 0.00000 0.00000 -0.00035 -0.00035 3.02830 D19 -3.04795 -0.00000 0.00000 -0.00062 -0.00062 -3.04858 D20 -0.93372 -0.00000 0.00000 -0.00068 -0.00068 -0.93440 D21 1.06383 -0.00000 0.00000 -0.00081 -0.00081 1.06302 D22 1.10276 -0.00000 0.00000 -0.00049 -0.00049 1.10227 D23 -3.06620 -0.00000 0.00000 -0.00054 -0.00054 -3.06674 D24 -1.06864 -0.00001 0.00000 -0.00068 -0.00068 -1.06932 D25 -0.85642 0.00000 0.00000 -0.00028 -0.00028 -0.85671 D26 1.25780 0.00000 0.00000 -0.00033 -0.00033 1.25747 D27 -3.02783 -0.00000 0.00000 -0.00047 -0.00047 -3.02830 D28 3.10729 -0.00000 0.00000 0.00088 0.00088 3.10817 D29 -1.07727 -0.00000 0.00000 0.00087 0.00087 -1.07640 D30 1.01887 0.00000 0.00000 0.00093 0.00093 1.01979 D31 1.01970 0.00000 0.00000 0.00101 0.00101 1.02071 D32 3.11833 0.00000 0.00000 0.00099 0.00099 3.11933 D33 -1.06872 0.00001 0.00000 0.00106 0.00106 -1.06766 D34 -1.01674 0.00000 0.00000 0.00108 0.00108 -1.01566 D35 1.08189 0.00000 0.00000 0.00106 0.00106 1.08295 D36 -3.10516 0.00000 0.00000 0.00112 0.00112 -3.10404 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001823 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-8.025485D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5274 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5274 -DE/DX = -0.0001 ! ! R9 R(3,11) 2.0139 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5305 -DE/DX = 0.0 ! ! R12 R(4,9) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0938 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1112 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9778 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6066 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.935 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7746 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.3112 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0638 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.2271 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.2856 -DE/DX = 0.0 ! ! A10 A(3,2,13) 106.4393 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9547 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.4654 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7972 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1442 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.7748 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1441 -DE/DX = 0.0 ! ! A17 A(4,3,12) 110.7748 -DE/DX = 0.0 ! ! A18 A(11,3,12) 102.592 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.0638 -DE/DX = 0.0 ! ! A20 A(3,4,9) 106.4393 -DE/DX = 0.0 ! ! A21 A(3,4,10) 108.9547 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.2271 -DE/DX = 0.0 ! ! A23 A(5,4,10) 110.2856 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.4654 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.6066 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.9778 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.1112 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.3112 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.7746 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.935 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -58.4299 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) 61.1725 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 177.8484 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 61.6733 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) -178.7242 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -62.0483 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -178.085 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -58.4826 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) 58.1933 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 174.6705 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -63.1557 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 49.0858 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 53.5372 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 175.711 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -72.0475 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -60.9063 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 61.2675 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 173.5089 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -174.6705 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -53.5372 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 60.9064 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 63.1557 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) -175.711 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -61.2674 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -49.0858 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 72.0476 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -173.5089 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 178.085 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -61.6733 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 58.4299 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 58.4826 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 178.7242 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -61.1726 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.1933 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 62.0483 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -177.8484 -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 0.874777D+00 0.222346D+01 0.741666D+01 x -0.439525D+00 -0.111716D+01 -0.372645D+01 y 0.686085D+00 0.174385D+01 0.581687D+01 z 0.318340D+00 0.809138D+00 0.269900D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.705180D+02 0.104497D+02 0.116269D+02 aniso 0.192129D+02 0.284706D+01 0.316778D+01 xx 0.693244D+02 0.102728D+02 0.114300D+02 yx -0.830212D+01 -0.123025D+01 -0.136884D+01 yy 0.690892D+02 0.102380D+02 0.113913D+02 zx 0.432037D+01 0.640213D+00 0.712333D+00 zy 0.550293D+01 0.815450D+00 0.907310D+00 zz 0.731405D+02 0.108383D+02 0.120592D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00130924 0.06815286 0.30282025 6 1.48476719 -2.27171823 1.12819098 6 4.16892379 -2.44712936 0.08100581 6 5.68449738 -4.66967063 1.12803636 6 8.45545486 -4.75905387 0.30396508 1 9.42547526 -6.36265761 1.18232270 1 8.61120839 -4.95069556 -1.74815215 1 9.45624283 -3.03155147 0.86150333 1 5.59060963 -4.52226784 3.20085132 1 4.72633378 -6.43675338 0.62048878 35 4.01422998 -2.71833415 -3.71118446 1 5.18408406 -0.66919603 0.36503585 1 1.66009520 -2.27615411 3.20084927 1 0.45048127 -3.99581498 0.62197876 1 0.97606783 1.80865756 0.86148172 1 -0.24356181 0.10483631 -1.74952330 1 -1.87626103 0.08716112 1.17929436 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.874777D+00 0.222346D+01 0.741666D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.874777D+00 0.222346D+01 0.741666D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.705180D+02 0.104497D+02 0.116269D+02 aniso 0.192129D+02 0.284706D+01 0.316778D+01 xx 0.714943D+02 0.105944D+02 0.117878D+02 yx -0.781153D+01 -0.115755D+01 -0.128795D+01 yy 0.622703D+02 0.922750D+01 0.102670D+02 zx -0.518830D+00 -0.768827D-01 -0.855435D-01 zy -0.910434D+00 -0.134912D+00 -0.150110D+00 zz 0.777896D+02 0.115272D+02 0.128258D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C5H11Br1\ANZOVINO\18-Jun-202 4\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\3-bromopentane\\0,1\C,-0.0706587625,0.145279635,0.0296811717\C,-0 .0070124215,0.0352660379,1.5548659507\C,1.402086819,-0.0399259786,2.13 96741382\C,1.437456801,-0.0193472577,3.6666916282\C,2.8378184325,0.036 3239491,4.2818398225\H,2.7774059489,0.0833008185,5.3744443922\H,3.4213 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HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 3 minutes 51.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.6 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 18 16:45:26 2024.