Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126949/Gau-72280.inp" -scrdir="/scratch/webmo-1704971/126949/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 72281. 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 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- C4H4SBr(+1) 3-position bromonium arenium thiophene -------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 S 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 2 B7 3 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 Br 1 B9 2 A8 3 D7 0 Variables: B1 1.57702 B2 1.80438 B3 1.36777 B4 1.50736 B5 1.10389 B6 1.10187 B7 1.09121 B8 1.11438 B9 1.95457 A1 106.7618 A2 97.0293 A3 99.10117 A4 120.53697 A5 122.65529 A6 121.40843 A7 112.07686 A8 111.0131 D1 -0.62557 D2 0.39066 D3 178.48841 D4 179.19459 D5 145.4203 D6 119.73502 D7 -117.80036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.577 estimate D2E/DX2 ! ! R2 R(1,5) 1.5074 estimate D2E/DX2 ! ! R3 R(1,9) 1.1144 estimate D2E/DX2 ! ! R4 R(1,10) 1.9546 estimate D2E/DX2 ! ! R5 R(2,3) 1.8044 estimate D2E/DX2 ! ! R6 R(2,8) 1.0912 estimate D2E/DX2 ! ! R7 R(3,4) 1.3678 estimate D2E/DX2 ! ! R8 R(4,5) 1.3423 estimate D2E/DX2 ! ! R9 R(4,7) 1.1019 estimate D2E/DX2 ! ! R10 R(5,6) 1.1039 estimate D2E/DX2 ! ! A1 A(2,1,5) 99.1012 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.0769 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.0131 estimate D2E/DX2 ! ! A4 A(5,1,9) 112.8897 estimate D2E/DX2 ! ! A5 A(5,1,10) 112.2547 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.2427 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.7618 estimate D2E/DX2 ! ! A8 A(1,2,8) 121.8416 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.4084 estimate D2E/DX2 ! ! A10 A(2,3,4) 97.0293 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0907 estimate D2E/DX2 ! ! A12 A(3,4,7) 117.2534 estimate D2E/DX2 ! ! A13 A(5,4,7) 122.6553 estimate D2E/DX2 ! ! A14 A(1,5,4) 117.0124 estimate D2E/DX2 ! ! A15 A(1,5,6) 120.537 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.4333 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.3907 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -145.475 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 119.735 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -26.1306 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -117.8004 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 96.334 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -0.0345 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 178.4884 estimate D2E/DX2 ! ! D9 D(9,1,5,4) -118.773 estimate D2E/DX2 ! ! D10 D(9,1,5,6) 59.7499 estimate D2E/DX2 ! ! D11 D(10,1,5,4) 117.2194 estimate D2E/DX2 ! ! D12 D(10,1,5,6) -64.2577 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.6256 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 145.4203 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.6669 estimate D2E/DX2 ! ! D16 D(2,3,4,7) -179.0456 estimate D2E/DX2 ! ! D17 D(3,4,5,1) -0.5019 estimate D2E/DX2 ! ! D18 D(3,4,5,6) -178.9946 estimate D2E/DX2 ! ! D19 D(7,4,5,1) 179.1946 estimate D2E/DX2 ! ! D20 D(7,4,5,6) 0.7019 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= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.577018 3 16 0 1.727711 0.000000 2.097388 4 6 0 2.279453 -0.014821 0.845922 5 6 0 1.488348 -0.010148 -0.238431 6 1 0 1.891645 -0.037979 -1.265635 7 1 0 3.379125 -0.035295 0.779517 8 1 0 -0.767298 -0.520171 2.152713 9 1 0 -0.512197 -0.896704 -0.418841 10 35 0 -0.850973 1.613989 -0.700872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577018 0.000000 3 S 2.717356 1.804376 0.000000 4 C 2.431400 2.393872 1.367774 0.000000 5 C 1.507359 2.347581 2.348074 1.342270 0.000000 6 H 2.276312 3.414739 3.367231 2.146999 1.103889 7 H 3.468051 3.472138 2.113102 1.101866 2.147531 8 H 2.343821 1.091215 2.549257 3.353472 3.326505 9 H 1.114384 2.247193 3.486069 3.189146 2.195611 10 Br 1.954568 2.918543 4.133380 3.852941 2.885150 6 7 8 9 10 6 H 0.000000 7 H 2.528883 0.000000 8 H 4.357476 4.394724 0.000000 9 H 2.689410 4.161788 2.611464 0.000000 10 Br 3.251140 4.775501 3.564349 2.549095 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092437 0.039057 0.809587 2 6 0 -0.854982 -1.152817 0.398711 3 16 0 -2.337521 -0.415626 -0.318506 4 6 0 -1.965591 0.891602 -0.164783 5 6 0 -0.776467 1.193375 0.379833 6 1 0 -0.444276 2.234317 0.536873 7 1 0 -2.679038 1.661855 -0.499165 8 1 0 -0.902292 -2.076539 0.977718 9 1 0 0.309877 0.043625 1.902542 10 35 0 1.775534 -0.029730 -0.181770 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0899058 0.9820390 0.9149384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.4548360179 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.51D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.75936179 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0010 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.00699 -89.11500 -62.66061 -56.48157 -56.47605 Alpha occ. eigenvalues -- -56.47598 -10.46438 -10.45965 -10.42367 -10.39785 Alpha occ. eigenvalues -- -8.87875 -8.21026 -6.71302 -6.69547 -6.69526 Alpha occ. eigenvalues -- -6.17183 -6.16799 -6.16652 -2.82251 -2.81765 Alpha occ. eigenvalues -- -2.81747 -2.80356 -2.80356 -1.17282 -1.03027 Alpha occ. eigenvalues -- -0.94481 -0.93169 -0.80738 -0.77409 -0.73615 Alpha occ. eigenvalues -- -0.67110 -0.64740 -0.62786 -0.59548 -0.59098 Alpha occ. eigenvalues -- -0.56490 -0.47556 -0.46729 -0.44631 Alpha virt. eigenvalues -- -0.34921 -0.21897 -0.19572 -0.17860 -0.14710 Alpha virt. eigenvalues -- -0.12580 -0.11399 -0.11134 -0.10489 -0.09959 Alpha virt. eigenvalues -- -0.08288 -0.07793 -0.06936 -0.05839 -0.04181 Alpha virt. eigenvalues -- -0.03916 -0.03623 -0.02892 -0.02135 -0.01611 Alpha virt. eigenvalues -- -0.01137 0.00069 0.00531 0.01563 0.01816 Alpha virt. eigenvalues -- 0.03228 0.03807 0.04739 0.04879 0.05925 Alpha virt. eigenvalues -- 0.06285 0.07163 0.08616 0.09951 0.12489 Alpha virt. eigenvalues -- 0.13438 0.14102 0.16433 0.17826 0.18004 Alpha virt. eigenvalues -- 0.19289 0.20395 0.21404 0.22312 0.23813 Alpha virt. eigenvalues -- 0.24492 0.26056 0.26403 0.28503 0.29380 Alpha virt. eigenvalues -- 0.30657 0.33334 0.34487 0.36582 0.37123 Alpha virt. eigenvalues -- 0.38859 0.40812 0.42414 0.43277 0.44547 Alpha virt. eigenvalues -- 0.45418 0.46622 0.47547 0.49405 0.53500 Alpha virt. eigenvalues -- 0.54586 0.56255 0.57914 0.59901 0.61150 Alpha virt. eigenvalues -- 0.61861 0.63109 0.66832 0.72361 0.75116 Alpha virt. eigenvalues -- 0.75472 0.83500 0.84554 0.86843 0.90501 Alpha virt. eigenvalues -- 0.93243 0.97660 1.01159 1.04553 1.07674 Alpha virt. eigenvalues -- 1.09430 1.10290 1.11922 1.15838 1.17662 Alpha virt. eigenvalues -- 1.21076 1.24325 1.27656 1.34185 1.46028 Alpha virt. eigenvalues -- 1.50783 1.57732 1.64552 1.64929 1.66571 Alpha virt. eigenvalues -- 1.69667 1.73155 1.73926 1.75936 1.77494 Alpha virt. eigenvalues -- 1.78713 1.84458 1.86202 1.89664 1.91619 Alpha virt. eigenvalues -- 1.93651 1.95994 1.99631 2.02499 2.05639 Alpha virt. eigenvalues -- 2.08367 2.11715 2.20052 2.24077 2.28323 Alpha virt. eigenvalues -- 2.31172 2.47721 2.50456 2.51781 2.55933 Alpha virt. eigenvalues -- 2.58284 2.62119 2.66289 2.72044 2.74466 Alpha virt. eigenvalues -- 2.83107 2.86280 2.89830 2.97911 2.99400 Alpha virt. eigenvalues -- 3.10644 3.14222 3.17975 3.21756 3.24594 Alpha virt. eigenvalues -- 3.27548 3.29245 3.30737 3.32713 3.33587 Alpha virt. eigenvalues -- 3.40141 3.42775 3.43292 3.46591 3.51919 Alpha virt. eigenvalues -- 3.55614 3.58672 3.63823 3.70578 3.95327 Alpha virt. eigenvalues -- 4.05337 4.14844 4.60649 6.02945 6.03874 Alpha virt. eigenvalues -- 6.10732 6.12568 6.18753 6.66427 7.39311 Alpha virt. eigenvalues -- 7.40637 7.57190 8.04117 17.06894 17.39895 Alpha virt. eigenvalues -- 17.59005 23.47140 23.53634 23.61407 23.92046 Alpha virt. eigenvalues -- 47.87014 189.27373 289.59485 289.60773 289.81474 Alpha virt. eigenvalues -- 1020.69433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235304 0.113048 0.016830 -0.025230 0.141173 -0.030825 2 C 0.113048 5.269378 0.388422 -0.124385 0.050256 0.013169 3 S 0.016830 0.388422 15.437507 -0.004965 -0.021582 0.001690 4 C -0.025230 -0.124385 -0.004965 5.253899 0.409742 -0.019672 5 C 0.141173 0.050256 -0.021582 0.409742 5.292980 0.389730 6 H -0.030825 0.013169 0.001690 -0.019672 0.389730 0.474221 7 H 0.012981 0.001250 -0.067850 0.365005 0.015034 -0.004182 8 H -0.034507 0.402477 -0.042853 0.018977 0.004440 -0.000113 9 H 0.458954 -0.045807 0.004314 -0.000235 -0.066178 -0.001775 10 Br 0.210582 -0.005483 0.003242 0.023708 -0.010902 -0.002650 7 8 9 10 1 C 0.012981 -0.034507 0.458954 0.210582 2 C 0.001250 0.402477 -0.045807 -0.005483 3 S -0.067850 -0.042853 0.004314 0.003242 4 C 0.365005 0.018977 -0.000235 0.023708 5 C 0.015034 0.004440 -0.066178 -0.010902 6 H -0.004182 -0.000113 -0.001775 -0.002650 7 H 0.501531 -0.000180 0.000047 0.000334 8 H -0.000180 0.444007 -0.001241 0.000135 9 H 0.000047 -0.001241 0.465758 -0.030913 10 Br 0.000334 0.000135 -0.030913 34.617385 Mulliken charges: 1 1 C -0.098311 2 C -0.062327 3 S 0.285244 4 C 0.103157 5 C -0.204693 6 H 0.180407 7 H 0.176030 8 H 0.208858 9 H 0.217075 10 Br 0.194560 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118764 2 C 0.146531 3 S 0.285244 4 C 0.279187 5 C -0.024286 10 Br 0.194560 Electronic spatial extent (au): = 1117.9663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2071 Y= 0.6377 Z= 1.6477 Tot= 5.4986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1627 YY= -43.0647 ZZ= -47.7511 XY= -1.8674 XZ= 1.2313 YZ= -1.5835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1635 YY= -1.7386 ZZ= -6.4249 XY= -1.8674 XZ= 1.2313 YZ= -1.5835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5120 YYY= 2.2787 ZZZ= 0.2016 XYY= 2.3885 XXY= 6.7746 XXZ= -13.9666 XZZ= 15.6638 YZZ= -1.6912 YYZ= 2.9386 XYZ= 3.6678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.3416 YYYY= -178.6515 ZZZZ= -101.9836 XXXY= -28.2742 XXXZ= -1.6139 YYYX= -4.9700 YYYZ= -7.1222 ZZZX= -3.2851 ZZZY= -2.3175 XXYY= -174.0705 XXZZ= -171.2830 YYZZ= -52.3284 XXYZ= -7.4777 YYXZ= -2.2190 ZZXY= 0.4996 N-N= 4.634548360179D+02 E-N=-8.369957409432D+03 KE= 3.123573483447D+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 0.035887424 -0.014156259 0.056759752 2 6 0.029693414 -0.018789833 -0.017913376 3 16 -0.248442692 0.000767045 0.403473586 4 6 0.198689306 -0.002289498 -0.386223366 5 6 -0.007869383 -0.003684570 -0.072862758 6 1 -0.005566418 0.005862113 0.011954854 7 1 -0.007608974 0.003309247 -0.007830219 8 1 0.000740286 0.016592634 0.006155047 9 1 0.004484334 0.010577747 0.006949296 10 35 -0.000007297 0.001811375 -0.000462815 ------------------------------------------------------------------- Cartesian Forces: Max 0.403473586 RMS 0.119115145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.436493323 RMS 0.068120674 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00486 0.01252 0.01583 0.03016 0.03903 Eigenvalues --- 0.06503 0.08112 0.08365 0.12315 0.14031 Eigenvalues --- 0.15825 0.15995 0.16000 0.22271 0.23088 Eigenvalues --- 0.25150 0.25591 0.31030 0.32140 0.33256 Eigenvalues --- 0.33477 0.34673 0.53806 1.36437 RFO step: Lambda=-1.58477600D-01 EMin= 4.86433044D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.04702613 RMS(Int)= 0.00399493 Iteration 2 RMS(Cart)= 0.00386867 RMS(Int)= 0.00059308 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00059305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98013 -0.00225 0.00000 -0.04980 -0.04959 2.93054 R2 2.84850 -0.00108 0.00000 -0.01925 -0.01838 2.83011 R3 2.10588 -0.01318 0.00000 -0.02189 -0.02189 2.08400 R4 3.69360 0.00166 0.00000 0.00419 0.00419 3.69778 R5 3.40978 -0.05466 0.00000 -0.10529 -0.10603 3.30375 R6 2.06210 -0.00518 0.00000 -0.00817 -0.00817 2.05392 R7 2.58472 0.43649 0.00000 0.22895 0.22842 2.81314 R8 2.53652 0.00145 0.00000 0.01815 0.01850 2.55502 R9 2.08222 -0.00718 0.00000 -0.01160 -0.01160 2.07062 R10 2.08605 -0.01331 0.00000 -0.02158 -0.02158 2.06446 A1 1.72964 0.08860 0.00000 0.09495 0.09642 1.82606 A2 1.95611 -0.02576 0.00000 -0.02583 -0.02726 1.92885 A3 1.93754 -0.02522 0.00000 -0.02588 -0.02571 1.91183 A4 1.97030 -0.01989 0.00000 -0.00878 -0.00905 1.96125 A5 1.95921 -0.02663 0.00000 -0.03212 -0.03256 1.92666 A6 1.90664 0.01154 0.00000 0.00181 0.00109 1.90773 A7 1.86335 0.03026 0.00000 0.00143 0.00071 1.86406 A8 2.12654 -0.00359 0.00000 0.02879 0.02891 2.15544 A9 2.11898 -0.01702 0.00000 -0.00661 -0.00708 2.11190 A10 1.69348 -0.04005 0.00000 0.00065 -0.00134 1.69214 A11 2.09598 -0.04436 0.00000 -0.02449 -0.02455 2.07143 A12 2.04646 0.03078 0.00000 0.03377 0.03379 2.08024 A13 2.14074 0.01359 0.00000 -0.00925 -0.00923 2.13151 A14 2.04225 -0.03444 0.00000 -0.07245 -0.07118 1.97107 A15 2.10377 0.01640 0.00000 0.03424 0.03357 2.13734 A16 2.13686 0.01810 0.00000 0.03849 0.03783 2.17470 D1 0.00682 0.00010 0.00000 -0.00498 -0.00537 0.00145 D2 -2.53902 -0.00981 0.00000 -0.03667 -0.03703 -2.57605 D3 2.08977 0.01572 0.00000 0.02697 0.02656 2.11633 D4 -0.45607 0.00581 0.00000 -0.00472 -0.00510 -0.46117 D5 -2.05600 -0.00601 0.00000 -0.00788 -0.00795 -2.06395 D6 1.68135 -0.01592 0.00000 -0.03957 -0.03961 1.64173 D7 -0.00060 0.00080 0.00000 0.00228 0.00227 0.00166 D8 3.11521 0.00355 0.00000 0.01502 0.01514 3.13035 D9 -2.07298 -0.01148 0.00000 -0.01812 -0.01868 -2.09166 D10 1.04283 -0.00873 0.00000 -0.00538 -0.00580 1.03703 D11 2.04586 0.00950 0.00000 0.01153 0.01109 2.05696 D12 -1.12151 0.01225 0.00000 0.02427 0.02397 -1.09754 D13 -0.01092 0.00085 0.00000 0.00735 0.00729 -0.00363 D14 2.53806 0.01619 0.00000 0.05358 0.05286 2.59093 D15 0.01164 -0.00052 0.00000 -0.00645 -0.00648 0.00516 D16 -3.12494 -0.00285 0.00000 -0.01310 -0.01340 -3.13833 D17 -0.00876 0.00032 0.00000 0.00399 0.00383 -0.00493 D18 -3.12405 -0.00244 0.00000 -0.00890 -0.00925 -3.13330 D19 3.12754 0.00281 0.00000 0.01114 0.01109 3.13863 D20 0.01225 0.00005 0.00000 -0.00175 -0.00199 0.01026 Item Value Threshold Converged? Maximum Force 0.436493 0.000450 NO RMS Force 0.068121 0.000300 NO Maximum Displacement 0.172136 0.001800 NO RMS Displacement 0.049860 0.001200 NO Predicted change in Energy=-8.386591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043587 -0.015704 0.030567 2 6 0 -0.016254 -0.011970 1.580183 3 16 0 1.636621 -0.006881 2.149761 4 6 0 2.288428 -0.014138 0.811412 5 6 0 1.506200 -0.015361 -0.291393 6 1 0 1.880695 -0.027935 -1.317590 7 1 0 3.382421 -0.016486 0.749833 8 1 0 -0.803698 -0.496884 2.151252 9 1 0 -0.475065 -0.900816 -0.374095 10 35 0 -0.807120 1.605045 -0.661150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550775 0.000000 3 S 2.651191 1.748267 0.000000 4 C 2.376770 2.429521 1.488651 0.000000 5 C 1.497630 2.412608 2.444650 1.352059 0.000000 6 H 2.278737 3.463489 3.475994 2.167738 1.092467 7 H 3.415429 3.498641 2.237791 1.095727 2.145777 8 H 2.333823 1.086890 2.489028 3.404329 3.396176 9 H 1.102803 2.195395 3.410013 3.135047 2.171700 10 Br 1.956783 2.874679 4.058496 3.791123 2.848488 6 7 8 9 10 6 H 0.000000 7 H 2.555299 0.000000 8 H 4.411206 4.440534 0.000000 9 H 2.683600 4.114056 2.578476 0.000000 10 Br 3.212769 4.708767 3.511085 2.544012 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051552 0.072544 0.801883 2 6 0 -0.853022 -1.130062 0.427199 3 16 0 -2.294404 -0.468409 -0.308377 4 6 0 -1.912809 0.965964 -0.194168 5 6 0 -0.721549 1.278130 0.363966 6 1 0 -0.348924 2.295722 0.502317 7 1 0 -2.601601 1.733317 -0.564780 8 1 0 -0.889632 -2.054020 0.998417 9 1 0 0.258868 0.077513 1.885012 10 35 0 1.740192 -0.047927 -0.179435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7121771 1.0224163 0.9396944 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.9427831760 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.64D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.015324 0.000794 0.002725 Ang= 1.79 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.85010749 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017450647 -0.010661564 0.036436540 2 6 0.039276639 -0.019051402 -0.022936814 3 16 -0.139894734 -0.002069521 0.182194538 4 6 0.107065568 0.002259671 -0.188847443 5 6 -0.007792258 -0.002426681 -0.018209198 6 1 -0.003190195 0.003722476 0.006760162 7 1 -0.006411846 0.002480541 -0.000699384 8 1 -0.002603816 0.016142438 0.004712158 9 1 -0.000235406 0.006059795 0.002031126 10 35 -0.003664599 0.003544247 -0.001441685 ------------------------------------------------------------------- Cartesian Forces: Max 0.188847443 RMS 0.059147526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.203278406 RMS 0.032295860 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.07D-02 DEPred=-8.39D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4051D-01 Trust test= 1.08D+00 RLast= 3.14D-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)= 0.07744500 RMS(Int)= 0.03585808 Iteration 2 RMS(Cart)= 0.02817251 RMS(Int)= 0.00611903 Iteration 3 RMS(Cart)= 0.00450489 RMS(Int)= 0.00356333 Iteration 4 RMS(Cart)= 0.00001241 RMS(Int)= 0.00356331 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00356331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93054 -0.01520 -0.09918 0.00000 -0.09680 2.83374 R2 2.83011 -0.00136 -0.03677 0.00000 -0.03171 2.79840 R3 2.08400 -0.00550 -0.04377 0.00000 -0.04377 2.04022 R4 3.69778 0.00504 0.00837 0.00000 0.00837 3.70616 R5 3.30375 -0.04079 -0.21206 0.00000 -0.21562 3.08813 R6 2.05392 -0.00284 -0.01634 0.00000 -0.01634 2.03758 R7 2.81314 0.20328 0.45685 0.00000 0.45290 3.26604 R8 2.55502 -0.00542 0.03699 0.00000 0.03814 2.59316 R9 2.07062 -0.00637 -0.02320 0.00000 -0.02320 2.04742 R10 2.06446 -0.00749 -0.04317 0.00000 -0.04317 2.02129 A1 1.82606 0.03631 0.19284 0.00000 0.20135 2.02741 A2 1.92885 -0.01102 -0.05452 0.00000 -0.06315 1.86570 A3 1.91183 -0.01123 -0.05143 0.00000 -0.05039 1.86144 A4 1.96125 -0.00550 -0.01810 0.00000 -0.02042 1.94082 A5 1.92666 -0.01058 -0.06511 0.00000 -0.06738 1.85928 A6 1.90773 0.00247 0.00218 0.00000 -0.00231 1.90542 A7 1.86406 0.02127 0.00143 0.00000 -0.00133 1.86272 A8 2.15544 -0.00240 0.05781 0.00000 0.05801 2.21345 A9 2.11190 -0.01164 -0.01415 0.00000 -0.01750 2.09440 A10 1.69214 -0.02078 -0.00268 0.00000 -0.01471 1.67743 A11 2.07143 -0.02733 -0.04909 0.00000 -0.05026 2.02118 A12 2.08024 0.01475 0.06757 0.00000 0.06806 2.14830 A13 2.13151 0.01258 -0.01846 0.00000 -0.01794 2.11357 A14 1.97107 -0.00947 -0.14236 0.00000 -0.13510 1.83597 A15 2.13734 0.00406 0.06715 0.00000 0.06333 2.20067 A16 2.17470 0.00545 0.07567 0.00000 0.07176 2.24646 D1 0.00145 -0.00032 -0.01074 0.00000 -0.01274 -0.01130 D2 -2.57605 -0.00956 -0.07406 0.00000 -0.07603 -2.65208 D3 2.11633 0.00888 0.05311 0.00000 0.05006 2.16639 D4 -0.46117 -0.00036 -0.01021 0.00000 -0.01322 -0.47439 D5 -2.06395 -0.00224 -0.01590 0.00000 -0.01627 -2.08022 D6 1.64173 -0.01148 -0.07922 0.00000 -0.07955 1.56218 D7 0.00166 0.00025 0.00453 0.00000 0.00449 0.00615 D8 3.13035 0.00276 0.03029 0.00000 0.03107 -3.12176 D9 -2.09166 -0.00619 -0.03736 0.00000 -0.04090 -2.13256 D10 1.03703 -0.00367 -0.01161 0.00000 -0.01432 1.02271 D11 2.05696 0.00212 0.02218 0.00000 0.01931 2.07626 D12 -1.09754 0.00463 0.04794 0.00000 0.04588 -1.05166 D13 -0.00363 0.00054 0.01458 0.00000 0.01358 0.00995 D14 2.59093 0.01273 0.10573 0.00000 0.10077 2.69170 D15 0.00516 -0.00052 -0.01295 0.00000 -0.01270 -0.00754 D16 -3.13833 -0.00240 -0.02680 0.00000 -0.02850 3.11635 D17 -0.00493 0.00035 0.00766 0.00000 0.00657 0.00164 D18 -3.13330 -0.00221 -0.01850 0.00000 -0.02082 3.12907 D19 3.13863 0.00229 0.02218 0.00000 0.02193 -3.12263 D20 0.01026 -0.00027 -0.00398 0.00000 -0.00546 0.00480 Item Value Threshold Converged? Maximum Force 0.203278 0.000450 NO RMS Force 0.032296 0.000300 NO Maximum Displacement 0.356164 0.001800 NO RMS Displacement 0.100111 0.001200 NO Predicted change in Energy=-9.617679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136603 -0.045161 0.096941 2 6 0 -0.047341 -0.036615 1.585142 3 16 0 1.448147 -0.023420 2.243811 4 6 0 2.309071 -0.010887 0.745236 5 6 0 1.535598 -0.024940 -0.388161 6 1 0 1.847572 -0.010486 -1.411174 7 1 0 3.390287 0.022980 0.684502 8 1 0 -0.875543 -0.452428 2.136308 9 1 0 -0.394948 -0.905970 -0.280001 10 35 0 -0.713632 1.585796 -0.583825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499550 0.000000 3 S 2.515883 1.634167 0.000000 4 C 2.267395 2.501756 1.728316 0.000000 5 C 1.480851 2.529774 2.633425 1.372242 0.000000 6 H 2.281015 3.545320 3.676768 2.205240 1.069623 7 H 3.307012 3.554151 2.491085 1.083449 2.143075 8 H 2.312860 1.078241 2.365405 3.503114 3.517001 9 H 1.079641 2.086951 3.247386 3.027210 2.124834 10 Br 1.961215 2.789369 3.906199 3.667770 2.773408 6 7 8 9 10 6 H 0.000000 7 H 2.602488 0.000000 8 H 4.493918 4.531121 0.000000 9 H 2.666522 4.015123 2.505039 0.000000 10 Br 3.129280 4.570908 3.402896 2.530369 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035319 0.126797 0.777522 2 6 0 -0.857154 -1.087190 0.462131 3 16 0 -2.208444 -0.558133 -0.289280 4 6 0 -1.796312 1.119843 -0.249046 5 6 0 -0.599229 1.426788 0.347463 6 1 0 -0.141788 2.385182 0.475212 7 1 0 -2.422627 1.893182 -0.677461 8 1 0 -0.872831 -2.016709 1.008347 9 1 0 0.148396 0.113655 1.841336 10 35 0 1.667201 -0.084646 -0.172782 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0634498 1.1135235 0.9914784 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 467.3883089099 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.96D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999743 0.021327 0.002055 0.007419 Ang= 2.60 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 11 forward-backward iterations SCF Done: E(RB3LYP) = -3126.89282317 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0013 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 -0.025735087 -0.004476937 -0.012190660 2 6 0.031975028 -0.016817097 -0.030251924 3 16 0.009777058 0.000228023 0.021010653 4 6 0.017049624 0.003531369 -0.049756648 5 6 -0.001134990 -0.001910914 0.077756460 6 1 0.001262769 0.000985995 -0.006433470 7 1 0.000116765 0.001118269 0.011938787 8 1 -0.010543377 0.013801929 0.000323801 9 1 -0.010837943 -0.004581365 -0.008781598 10 35 -0.011929847 0.008120726 -0.003615400 ------------------------------------------------------------------- Cartesian Forces: Max 0.077756460 RMS 0.021090873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037007729 RMS 0.012391860 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00936 0.01592 0.02942 0.04018 Eigenvalues --- 0.04989 0.07065 0.10993 0.13891 0.15760 Eigenvalues --- 0.15995 0.16089 0.17014 0.22453 0.23245 Eigenvalues --- 0.25097 0.29185 0.31353 0.32579 0.33433 Eigenvalues --- 0.33647 0.34720 0.46490 0.55061 RFO step: Lambda=-2.54031483D-02 EMin= 4.18292129D-03 Quartic linear search produced a step of -0.18519. Iteration 1 RMS(Cart)= 0.06711828 RMS(Int)= 0.00494289 Iteration 2 RMS(Cart)= 0.00408118 RMS(Int)= 0.00255850 Iteration 3 RMS(Cart)= 0.00001790 RMS(Int)= 0.00255839 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00255839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83374 -0.01469 0.01793 -0.06631 -0.04708 2.78666 R2 2.79840 0.00411 0.00587 0.00286 0.00818 2.80659 R3 2.04022 0.01205 0.00811 0.02171 0.02982 2.07004 R4 3.70616 0.01318 -0.00155 0.06328 0.06173 3.76789 R5 3.08813 0.01728 0.03993 0.00732 0.04868 3.13681 R6 2.03758 0.00294 0.00303 0.00361 0.00664 2.04422 R7 3.26604 0.00202 -0.08387 0.08549 0.00091 3.26695 R8 2.59316 -0.02032 -0.00706 -0.02318 -0.03190 2.56126 R9 2.04742 -0.00052 0.00430 -0.00636 -0.00206 2.04536 R10 2.02129 0.00653 0.00799 0.00739 0.01538 2.03667 A1 2.02741 -0.03625 -0.03729 -0.09554 -0.12971 1.89770 A2 1.86570 0.01260 0.01170 0.04160 0.05530 1.92100 A3 1.86144 0.00530 0.00933 -0.00632 0.00242 1.86386 A4 1.94082 0.01335 0.00378 0.05821 0.06224 2.00307 A5 1.85928 0.01461 0.01248 0.03558 0.04542 1.90470 A6 1.90542 -0.00966 0.00043 -0.03675 -0.03700 1.86842 A7 1.86272 0.02288 0.00025 0.09549 0.09146 1.95419 A8 2.21345 -0.01055 -0.01074 0.00214 -0.01925 2.19420 A9 2.09440 -0.00729 0.00324 0.01401 0.00742 2.10181 A10 1.67743 -0.00976 0.00272 -0.04083 -0.03489 1.64254 A11 2.02118 -0.01386 0.00931 -0.06213 -0.05393 1.96725 A12 2.14830 -0.00529 -0.01260 -0.02027 -0.03230 2.11600 A13 2.11357 0.01913 0.00332 0.08224 0.08609 2.19966 A14 1.83597 0.03701 0.02502 0.10309 0.12706 1.96303 A15 2.20067 -0.01916 -0.01173 -0.05537 -0.06670 2.13396 A16 2.24646 -0.01787 -0.01329 -0.04812 -0.06098 2.18548 D1 -0.01130 0.00093 0.00236 0.01194 0.01529 0.00399 D2 -2.65208 -0.00913 0.01408 -0.22663 -0.21117 -2.86325 D3 2.16639 0.00300 -0.00927 0.05460 0.04541 2.21180 D4 -0.47439 -0.00706 0.00245 -0.18397 -0.18105 -0.65544 D5 -2.08022 0.00060 0.00301 0.02940 0.03115 -2.04907 D6 1.56218 -0.00947 0.01473 -0.20917 -0.19531 1.36687 D7 0.00615 -0.00075 -0.00083 -0.01529 -0.01658 -0.01042 D8 -3.12176 0.00123 -0.00575 0.01453 0.00858 -3.11319 D9 -2.13256 -0.00089 0.00757 -0.04613 -0.03752 -2.17008 D10 1.02271 0.00110 0.00265 -0.01632 -0.01237 1.01034 D11 2.07626 -0.00546 -0.00358 -0.05553 -0.05973 2.01653 D12 -1.05166 -0.00348 -0.00850 -0.02571 -0.03458 -1.08623 D13 0.00995 -0.00044 -0.00252 -0.00346 -0.00771 0.00225 D14 2.69170 0.00684 -0.01866 0.20919 0.19420 2.88590 D15 -0.00754 0.00033 0.00235 -0.00465 -0.00115 -0.00869 D16 3.11635 -0.00085 0.00528 -0.01392 -0.00720 3.10915 D17 0.00164 0.00020 -0.00122 0.01162 0.01071 0.01235 D18 3.12907 -0.00186 0.00386 -0.01928 -0.01532 3.11375 D19 -3.12263 0.00161 -0.00406 0.02177 0.01850 -3.10413 D20 0.00480 -0.00044 0.00101 -0.00913 -0.00753 -0.00273 Item Value Threshold Converged? Maximum Force 0.037008 0.000450 NO RMS Force 0.012392 0.000300 NO Maximum Displacement 0.194095 0.001800 NO RMS Displacement 0.066890 0.001200 NO Predicted change in Energy=-1.827723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096115 -0.079517 0.063169 2 6 0 0.004993 -0.085428 1.534974 3 16 0 1.502478 -0.044376 2.249968 4 6 0 2.356504 -0.012785 0.747179 5 6 0 1.529000 -0.043437 -0.325808 6 1 0 1.844917 -0.007231 -1.355592 7 1 0 3.436652 0.049199 0.716607 8 1 0 -0.870718 -0.349717 2.112443 9 1 0 -0.471053 -0.919759 -0.351869 10 35 0 -0.793074 1.591921 -0.562290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474635 0.000000 3 S 2.600228 1.659929 0.000000 4 C 2.362558 2.481028 1.728795 0.000000 5 C 1.485182 2.405592 2.575913 1.355361 0.000000 6 H 2.253091 3.427362 3.621976 2.164116 1.077761 7 H 3.406279 3.530457 2.470016 1.082357 2.175855 8 H 2.281951 1.081753 2.396708 3.520289 3.434753 9 H 1.095418 2.117287 3.380928 3.166320 2.183765 10 Br 1.993881 2.801594 3.981937 3.769567 2.849974 6 7 8 9 10 6 H 0.000000 7 H 2.613583 0.000000 8 H 4.418059 4.545429 0.000000 9 H 2.684005 4.165414 2.560764 0.000000 10 Br 3.185218 4.680401 3.306083 2.540966 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005908 0.149691 0.819087 2 6 0 -0.843063 -1.020719 0.496813 3 16 0 -2.242172 -0.587254 -0.284189 4 6 0 -1.875507 1.102121 -0.266803 5 6 0 -0.694018 1.375037 0.338674 6 1 0 -0.259473 2.356112 0.439835 7 1 0 -2.538269 1.825078 -0.724599 8 1 0 -0.737262 -2.009395 0.922860 9 1 0 0.242954 0.151466 1.885861 10 35 0 1.705079 -0.073257 -0.180102 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1637615 1.0636149 0.9601875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 462.4193207786 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.57D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999947 0.006802 -0.001608 -0.007540 Ang= 1.18 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91071738 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0013 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 -0.000287716 -0.003574826 -0.000312988 2 6 0.014062820 -0.009971764 0.001565382 3 16 -0.015344529 -0.000142727 0.011379399 4 6 0.001979667 0.001854978 -0.033826649 5 6 0.005920117 0.000988276 0.020731419 6 1 0.001154267 0.000076947 -0.001981928 7 1 -0.001164102 0.000082620 0.003808307 8 1 -0.003348890 0.009109720 0.000038002 9 1 -0.000739345 0.002960950 -0.002893008 10 35 -0.002232289 -0.001384173 0.001492064 ------------------------------------------------------------------- Cartesian Forces: Max 0.033826649 RMS 0.009013207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016437156 RMS 0.004139098 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.79D-02 DEPred=-1.83D-02 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 8.4853D-01 1.4927D+00 Trust test= 9.79D-01 RLast= 4.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00711 0.01576 0.02741 0.03910 Eigenvalues --- 0.05350 0.07668 0.10192 0.14263 0.15568 Eigenvalues --- 0.15721 0.15911 0.16012 0.21241 0.22784 Eigenvalues --- 0.24728 0.29063 0.31283 0.32627 0.33156 Eigenvalues --- 0.33555 0.34667 0.46174 0.54742 RFO step: Lambda=-7.50085993D-03 EMin= 3.97426516D-03 Quartic linear search produced a step of 0.25757. Iteration 1 RMS(Cart)= 0.04625385 RMS(Int)= 0.04698195 Iteration 2 RMS(Cart)= 0.03151008 RMS(Int)= 0.00696032 Iteration 3 RMS(Cart)= 0.00172059 RMS(Int)= 0.00662466 Iteration 4 RMS(Cart)= 0.00000574 RMS(Int)= 0.00662465 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00662465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78666 -0.00098 -0.01213 0.00489 -0.00330 2.78336 R2 2.80659 0.00044 0.00211 -0.00450 -0.00285 2.80374 R3 2.07004 -0.00079 0.00768 -0.01470 -0.00702 2.06302 R4 3.76789 -0.00063 0.01590 -0.02566 -0.00976 3.75813 R5 3.13681 -0.00876 0.01254 -0.06096 -0.04522 3.09159 R6 2.04422 0.00051 0.00171 -0.00118 0.00053 2.04475 R7 3.26695 0.01539 0.00023 0.04239 0.03991 3.30686 R8 2.56126 -0.01644 -0.00822 -0.01974 -0.03214 2.52912 R9 2.04536 -0.00126 -0.00053 -0.00434 -0.00487 2.04049 R10 2.03667 0.00223 0.00396 0.00099 0.00496 2.04163 A1 1.89770 -0.00144 -0.03341 0.03179 0.00617 1.90388 A2 1.92100 0.00258 0.01424 0.01781 0.02960 1.95060 A3 1.86386 -0.00265 0.00062 -0.03027 -0.03171 1.83216 A4 2.00307 0.00120 0.01603 0.00074 0.01369 2.01676 A5 1.90470 0.00244 0.01170 -0.00644 0.00322 1.90792 A6 1.86842 -0.00240 -0.00953 -0.01744 -0.02621 1.84222 A7 1.95419 0.00200 0.02356 -0.00981 0.00158 1.95577 A8 2.19420 -0.00124 -0.00496 0.04136 0.00785 2.20206 A9 2.10181 0.00027 0.00191 0.04592 0.01888 2.12069 A10 1.64254 -0.00228 -0.00899 0.00221 0.00064 1.64318 A11 1.96725 -0.00209 -0.01389 0.00905 -0.00740 1.95985 A12 2.11600 -0.00283 -0.00832 -0.01066 -0.01771 2.09829 A13 2.19966 0.00490 0.02217 0.00161 0.02506 2.22472 A14 1.96303 0.00382 0.03273 -0.03321 -0.00100 1.96203 A15 2.13396 -0.00134 -0.01718 0.02139 0.00442 2.13838 A16 2.18548 -0.00250 -0.01571 0.01182 -0.00366 2.18182 D1 0.00399 -0.00044 0.00394 -0.00218 0.00134 0.00533 D2 -2.86325 -0.00474 -0.05439 -0.32344 -0.37611 3.04383 D3 2.21180 0.00185 0.01170 0.03349 0.04529 2.25709 D4 -0.65544 -0.00245 -0.04663 -0.28777 -0.33216 -0.98760 D5 -2.04907 -0.00113 0.00802 0.00529 0.01140 -2.03767 D6 1.36687 -0.00543 -0.05031 -0.31597 -0.36605 1.00082 D7 -0.01042 0.00068 -0.00427 0.00278 -0.00117 -0.01159 D8 -3.11319 0.00131 0.00221 0.00256 0.00494 -3.10824 D9 -2.17008 -0.00244 -0.00966 -0.04597 -0.05610 -2.22618 D10 1.01034 -0.00181 -0.00319 -0.04619 -0.04998 0.96036 D11 2.01653 -0.00194 -0.01539 -0.01926 -0.03378 1.98275 D12 -1.08623 -0.00131 -0.00891 -0.01948 -0.02767 -1.11390 D13 0.00225 0.00003 -0.00198 0.00097 -0.00102 0.00122 D14 2.88590 0.00378 0.05002 0.30283 0.35452 -3.04276 D15 -0.00869 0.00039 -0.00030 0.00055 0.00034 -0.00835 D16 3.10915 -0.00039 -0.00185 0.00055 -0.00112 3.10803 D17 0.01235 -0.00070 0.00276 -0.00230 0.00033 0.01268 D18 3.11375 -0.00131 -0.00395 -0.00187 -0.00575 3.10800 D19 -3.10413 0.00026 0.00477 -0.00211 0.00266 -3.10147 D20 -0.00273 -0.00035 -0.00194 -0.00168 -0.00342 -0.00615 Item Value Threshold Converged? Maximum Force 0.016437 0.000450 NO RMS Force 0.004139 0.000300 NO Maximum Displacement 0.382546 0.001800 NO RMS Displacement 0.075194 0.001200 NO Predicted change in Energy=-5.952915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111990 -0.132795 0.060098 2 6 0 0.015997 -0.170569 1.529370 3 16 0 1.486327 -0.098974 2.243156 4 6 0 2.358241 -0.012058 0.728425 5 6 0 1.540717 -0.047041 -0.330642 6 1 0 1.857836 0.023357 -1.361034 7 1 0 3.433759 0.083739 0.725091 8 1 0 -0.896441 -0.147283 2.110504 9 1 0 -0.455208 -0.942226 -0.403503 10 35 0 -0.817403 1.542721 -0.472686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472889 0.000000 3 S 2.579862 1.635998 0.000000 4 C 2.346675 2.480473 1.749914 0.000000 5 C 1.483675 2.408251 2.574896 1.338354 0.000000 6 H 2.256541 3.432843 3.625351 2.148836 1.080384 7 H 3.394592 3.520318 2.475964 1.079781 2.171471 8 H 2.285018 1.082036 2.386946 3.538557 3.450938 9 H 1.091705 2.133890 3.389018 3.172061 2.188694 10 Br 1.988714 2.763720 3.921496 3.734262 2.847498 6 7 8 9 10 6 H 0.000000 7 H 2.615167 0.000000 8 H 4.434719 4.552293 0.000000 9 H 2.683167 4.177367 2.673360 0.000000 10 Br 3.202269 4.651417 3.087917 2.512157 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012112 0.195232 0.830077 2 6 0 -0.826107 -0.996490 0.535778 3 16 0 -2.203172 -0.618119 -0.262353 4 6 0 -1.863200 1.098148 -0.294687 5 6 0 -0.707006 1.398099 0.308998 6 1 0 -0.284719 2.389884 0.381563 7 1 0 -2.542809 1.777686 -0.786915 8 1 0 -0.541702 -2.024677 0.716741 9 1 0 0.278036 0.237586 1.881666 10 35 0 1.679786 -0.076014 -0.179326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0851695 1.0937269 0.9816685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 465.5351422264 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.55D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012104 -0.000805 -0.003488 Ang= 1.45 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91379903 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0013 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 -0.004331633 -0.002150202 -0.003684446 2 6 0.002166735 0.006441548 -0.002207024 3 16 0.000518861 0.000587509 0.013590622 4 6 0.006301631 -0.000793606 -0.014971562 5 6 -0.000714391 0.000359971 0.009056651 6 1 -0.000072220 -0.001178235 -0.000653447 7 1 0.000501949 -0.000836915 0.002686772 8 1 -0.001067792 -0.004223336 -0.001248525 9 1 -0.000594371 0.000073437 -0.002365571 10 35 -0.002708768 0.001719829 -0.000203471 ------------------------------------------------------------------- Cartesian Forces: Max 0.014971562 RMS 0.004716317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008988004 RMS 0.002606941 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.08D-03 DEPred=-5.95D-03 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 1.4270D+00 2.1849D+00 Trust test= 5.18D-01 RLast= 7.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.01368 0.01664 0.02757 0.03842 Eigenvalues --- 0.04460 0.07789 0.10362 0.10640 0.15352 Eigenvalues --- 0.15921 0.16004 0.16018 0.19529 0.22753 Eigenvalues --- 0.24767 0.29885 0.31402 0.32767 0.33186 Eigenvalues --- 0.33751 0.34663 0.45096 0.50272 RFO step: Lambda=-2.47402725D-03 EMin= 5.74383885D-03 Quartic linear search produced a step of -0.21186. Iteration 1 RMS(Cart)= 0.03326059 RMS(Int)= 0.00162886 Iteration 2 RMS(Cart)= 0.00136823 RMS(Int)= 0.00059657 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00059656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78336 0.00129 0.00070 -0.01284 -0.01237 2.77098 R2 2.80374 0.00120 0.00060 0.00061 0.00131 2.80505 R3 2.06302 0.00126 0.00149 0.00318 0.00467 2.06769 R4 3.75813 0.00277 0.00207 0.01949 0.02156 3.77969 R5 3.09159 0.00576 0.00958 -0.01526 -0.00591 3.08567 R6 2.04475 0.00014 -0.00011 0.00214 0.00202 2.04678 R7 3.30686 0.00899 -0.00846 0.05186 0.04352 3.35038 R8 2.52912 -0.00097 0.00681 -0.03805 -0.03097 2.49815 R9 2.04049 0.00042 0.00103 -0.00451 -0.00347 2.03702 R10 2.04163 0.00053 -0.00105 0.00877 0.00772 2.04935 A1 1.90388 -0.00444 -0.00131 -0.03757 -0.03915 1.86473 A2 1.95060 0.00304 -0.00627 0.05231 0.04636 1.99697 A3 1.83216 -0.00024 0.00672 -0.02993 -0.02255 1.80961 A4 2.01676 -0.00036 -0.00290 0.01759 0.01533 2.03209 A5 1.90792 0.00389 -0.00068 0.03352 0.03216 1.94009 A6 1.84222 -0.00162 0.00555 -0.03989 -0.03425 1.80796 A7 1.95577 0.00451 -0.00034 0.03386 0.03411 1.98987 A8 2.20206 -0.00379 -0.00166 -0.02933 -0.02920 2.17286 A9 2.12069 -0.00051 -0.00400 0.00133 -0.00099 2.11971 A10 1.64318 -0.00382 -0.00013 -0.01543 -0.01629 1.62689 A11 1.95985 -0.00149 0.00157 -0.02572 -0.02410 1.93575 A12 2.09829 -0.00201 0.00375 -0.03369 -0.02997 2.06832 A13 2.22472 0.00350 -0.00531 0.05937 0.05404 2.27876 A14 1.96203 0.00526 0.00021 0.04526 0.04520 2.00723 A15 2.13838 -0.00291 -0.00094 -0.02048 -0.02172 2.11666 A16 2.18182 -0.00231 0.00078 -0.02300 -0.02252 2.15929 D1 0.00533 0.00044 -0.00028 -0.02808 -0.02804 -0.02271 D2 3.04383 0.00280 0.07968 0.03705 0.11626 -3.12310 D3 2.25709 -0.00122 -0.00959 0.00557 -0.00385 2.25324 D4 -0.98760 0.00114 0.07037 0.07070 0.14045 -0.84715 D5 -2.03767 -0.00183 -0.00242 -0.03334 -0.03590 -2.07357 D6 1.00082 0.00053 0.07755 0.03178 0.10840 1.10922 D7 -0.01159 0.00032 0.00025 0.03576 0.03598 0.02438 D8 -3.10824 -0.00048 -0.00105 -0.00522 -0.00627 -3.11451 D9 -2.22618 0.00027 0.01189 -0.01719 -0.00537 -2.23155 D10 0.96036 -0.00053 0.01059 -0.05817 -0.04761 0.91275 D11 1.98275 -0.00027 0.00716 -0.00210 0.00458 1.98733 D12 -1.11390 -0.00108 0.00586 -0.04308 -0.03766 -1.15156 D13 0.00122 -0.00084 0.00022 0.01114 0.01182 0.01304 D14 -3.04276 -0.00284 -0.07511 -0.04832 -0.12559 3.11483 D15 -0.00835 0.00108 -0.00007 0.01064 0.01008 0.00173 D16 3.10803 0.00093 0.00024 0.00982 0.00967 3.11770 D17 0.01268 -0.00091 -0.00007 -0.02845 -0.02862 -0.01594 D18 3.10800 -0.00009 0.00122 0.01389 0.01488 3.12288 D19 -3.10147 -0.00064 -0.00056 -0.02576 -0.02643 -3.12790 D20 -0.00615 0.00018 0.00073 0.01657 0.01706 0.01091 Item Value Threshold Converged? Maximum Force 0.008988 0.000450 NO RMS Force 0.002607 0.000300 NO Maximum Displacement 0.101880 0.001800 NO RMS Displacement 0.033206 0.001200 NO Predicted change in Energy=-1.579239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104643 -0.125891 0.054161 2 6 0 0.035658 -0.124898 1.518878 3 16 0 1.493278 -0.068737 2.252670 4 6 0 2.376158 -0.016442 0.716075 5 6 0 1.541450 -0.040892 -0.308747 6 1 0 1.858985 -0.000310 -1.344894 7 1 0 3.451571 0.052390 0.742736 8 1 0 -0.882129 -0.194541 2.089787 9 1 0 -0.472485 -0.922297 -0.425298 10 35 0 -0.871315 1.540489 -0.466590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466341 0.000000 3 S 2.600964 1.632869 0.000000 4 C 2.368521 2.476731 1.772946 0.000000 5 C 1.484366 2.369531 2.562022 1.321966 0.000000 6 H 2.247408 3.397239 3.616752 2.124929 1.084471 7 H 3.421673 3.507461 2.475780 1.077943 2.182402 8 H 2.263229 1.083107 2.384305 3.540514 3.413255 9 H 1.094176 2.161915 3.429913 3.199699 2.201453 10 Br 2.000125 2.745577 3.946553 3.790622 2.889138 6 7 8 9 10 6 H 0.000000 7 H 2.626273 0.000000 8 H 4.398689 4.544939 0.000000 9 H 2.670481 4.208626 2.650112 0.000000 10 Br 3.255767 4.729086 3.089581 2.495212 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008453 0.229701 0.824044 2 6 0 -0.805472 -0.963834 0.523392 3 16 0 -2.207928 -0.648504 -0.251169 4 6 0 -1.906541 1.098079 -0.295363 5 6 0 -0.751247 1.392121 0.275976 6 1 0 -0.354366 2.398766 0.348290 7 1 0 -2.632289 1.733349 -0.776698 8 1 0 -0.533358 -1.971783 0.811686 9 1 0 0.315759 0.306364 1.866268 10 35 0 1.696039 -0.075058 -0.177118 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1147662 1.0771851 0.9667725 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.7735085845 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.48D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999939 0.010134 -0.000540 -0.004260 Ang= 1.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91450056 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0013 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 0.002517410 0.003047408 -0.001352393 2 6 -0.009828374 -0.005069810 0.003789105 3 16 0.002285340 0.001805809 0.008119665 4 6 0.005035225 0.000564592 0.006792441 5 6 -0.003589984 -0.001557187 -0.019241045 6 1 -0.000564863 -0.000350097 0.001217473 7 1 0.001234759 -0.000089736 -0.001167810 8 1 0.000157825 0.000663833 -0.000138459 9 1 0.002334692 -0.000042952 0.001654556 10 35 0.000417971 0.001028139 0.000326469 ------------------------------------------------------------------- Cartesian Forces: Max 0.019241045 RMS 0.004832862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011444262 RMS 0.002882347 Search for a local minimum. Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -7.02D-04 DEPred=-1.58D-03 R= 4.44D-01 Trust test= 4.44D-01 RLast= 3.00D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.01292 0.01808 0.02694 0.03790 Eigenvalues --- 0.05088 0.08004 0.10358 0.10879 0.15282 Eigenvalues --- 0.15963 0.16007 0.16047 0.22471 0.23269 Eigenvalues --- 0.24754 0.29316 0.31340 0.32958 0.33214 Eigenvalues --- 0.33704 0.34670 0.44351 0.56467 RFO step: Lambda=-7.25188155D-04 EMin= 5.72869382D-03 Quartic linear search produced a step of -0.34692. Iteration 1 RMS(Cart)= 0.02627990 RMS(Int)= 0.00066788 Iteration 2 RMS(Cart)= 0.00059151 RMS(Int)= 0.00033231 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00033231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77098 0.00546 0.00429 0.00793 0.01204 2.78302 R2 2.80505 0.00045 -0.00045 0.00138 0.00085 2.80589 R3 2.06769 -0.00193 -0.00162 -0.00243 -0.00405 2.06365 R4 3.77969 0.00057 -0.00748 0.01168 0.00420 3.78388 R5 3.08567 0.00555 0.00205 0.01196 0.01397 3.09965 R6 2.04678 -0.00025 -0.00070 -0.00014 -0.00085 2.04593 R7 3.35038 0.00716 -0.01510 0.02626 0.01133 3.36171 R8 2.49815 0.01144 0.01074 0.00511 0.01597 2.51412 R9 2.03702 0.00120 0.00121 0.00118 0.00239 2.03940 R10 2.04935 -0.00134 -0.00268 -0.00077 -0.00345 2.04590 A1 1.86473 0.00605 0.01358 0.00185 0.01452 1.87924 A2 1.99697 -0.00286 -0.01608 0.00393 -0.01187 1.98510 A3 1.80961 -0.00140 0.00782 -0.00675 0.00108 1.81069 A4 2.03209 -0.00276 -0.00532 -0.00980 -0.01504 2.01704 A5 1.94009 -0.00130 -0.01116 0.01304 0.00240 1.94248 A6 1.80796 0.00204 0.01188 -0.00136 0.01038 1.81834 A7 1.98987 -0.00217 -0.01183 0.00458 -0.00823 1.98164 A8 2.17286 0.00110 0.01013 -0.00711 0.00320 2.17605 A9 2.11971 0.00112 0.00034 0.00412 0.00457 2.12427 A10 1.62689 -0.00022 0.00565 -0.00722 -0.00210 1.62478 A11 1.93575 0.00200 0.00836 0.00107 0.00917 1.94492 A12 2.06832 0.00022 0.01040 -0.01043 0.00009 2.06841 A13 2.27876 -0.00222 -0.01875 0.00919 -0.00944 2.26932 A14 2.00723 -0.00562 -0.01568 0.00123 -0.01489 1.99234 A15 2.11666 0.00261 0.00753 -0.00172 0.00611 2.12277 A16 2.15929 0.00301 0.00781 0.00047 0.00857 2.16787 D1 -0.02271 0.00139 0.00973 0.07276 0.08263 0.05992 D2 -3.12310 0.00010 -0.04033 0.02890 -0.01100 -3.13410 D3 2.25324 0.00059 0.00134 0.06420 0.06540 2.31864 D4 -0.84715 -0.00071 -0.04873 0.02034 -0.02823 -0.87538 D5 -2.07357 0.00090 0.01245 0.06038 0.07301 -2.00056 D6 1.10922 -0.00039 -0.03761 0.01652 -0.02062 1.08860 D7 0.02438 -0.00108 -0.01248 -0.04848 -0.06102 -0.03664 D8 -3.11451 -0.00078 0.00217 -0.04450 -0.04248 3.12620 D9 -2.23155 -0.00033 0.00186 -0.04772 -0.04564 -2.27719 D10 0.91275 -0.00003 0.01652 -0.04373 -0.02710 0.88565 D11 1.98733 -0.00007 -0.00159 -0.04907 -0.05054 1.93679 D12 -1.15156 0.00023 0.01307 -0.04509 -0.03200 -1.18356 D13 0.01304 -0.00120 -0.00410 -0.06192 -0.06567 -0.05263 D14 3.11483 0.00006 0.04357 -0.01984 0.02482 3.13965 D15 0.00173 0.00050 -0.00350 0.03207 0.02882 0.03055 D16 3.11770 0.00054 -0.00336 0.02626 0.02294 3.14064 D17 -0.01594 0.00034 0.00993 0.00678 0.01653 0.00059 D18 3.12288 0.00002 -0.00516 0.00268 -0.00257 3.12031 D19 -3.12790 0.00024 0.00917 0.01390 0.02304 -3.10486 D20 0.01091 -0.00008 -0.00592 0.00980 0.00395 0.01486 Item Value Threshold Converged? Maximum Force 0.011444 0.000450 NO RMS Force 0.002882 0.000300 NO Maximum Displacement 0.075242 0.001800 NO RMS Displacement 0.026414 0.001200 NO Predicted change in Energy=-6.457774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106918 -0.124295 0.052057 2 6 0 0.028645 -0.159498 1.522264 3 16 0 1.488194 -0.029250 2.259295 4 6 0 2.373251 -0.006984 0.716308 5 6 0 1.542566 -0.060790 -0.321514 6 1 0 1.859472 -0.040126 -1.356533 7 1 0 3.449053 0.075133 0.740661 8 1 0 -0.892226 -0.214067 2.088983 9 1 0 -0.473328 -0.908976 -0.437974 10 35 0 -0.846733 1.567726 -0.434769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472710 0.000000 3 S 2.605543 1.640263 0.000000 4 C 2.364584 2.483949 1.778941 0.000000 5 C 1.484814 2.387722 2.581575 1.330416 0.000000 6 H 2.250035 3.413744 3.634857 2.135823 1.082645 7 H 3.418159 3.516411 2.482361 1.079206 2.186637 8 H 2.270554 1.082659 2.393650 3.548304 3.429607 9 H 1.092035 2.157829 3.449166 3.201401 2.190162 10 Br 2.002345 2.753101 3.906430 3.764703 2.893725 6 7 8 9 10 6 H 0.000000 7 H 2.634061 0.000000 8 H 4.412899 4.555031 0.000000 9 H 2.653415 4.212211 2.654032 0.000000 10 Br 3.279998 4.697153 3.089690 2.504695 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006841 0.255475 0.838892 2 6 0 -0.812387 -0.952184 0.590840 3 16 0 -2.180499 -0.662413 -0.266344 4 6 0 -1.893465 1.092547 -0.314891 5 6 0 -0.750934 1.415147 0.285577 6 1 0 -0.365608 2.424241 0.358894 7 1 0 -2.610288 1.717864 -0.824625 8 1 0 -0.528966 -1.953664 0.888935 9 1 0 0.323747 0.358314 1.874593 10 35 0 1.681453 -0.080402 -0.183966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9503584 1.0915841 0.9800423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.7669851091 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.51D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 0.007494 0.000276 -0.000436 Ang= 0.86 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91499976 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0013 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 0.001269528 -0.003316391 -0.000636674 2 6 -0.003093705 0.004676857 0.001220618 3 16 -0.000315200 -0.002118240 0.002760076 4 6 0.001476018 0.001216627 0.000629345 5 6 -0.000888377 0.001761678 -0.004955397 6 1 -0.000074242 -0.000253993 0.000420533 7 1 0.000483913 -0.000555962 -0.000535717 8 1 0.000037044 -0.000726934 -0.000067070 9 1 0.000443562 -0.000040159 0.000281646 10 35 0.000661460 -0.000643484 0.000882641 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955397 RMS 0.001771789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003104422 RMS 0.000983610 Search for a local minimum. Step number 7 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -4.99D-04 DEPred=-6.46D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.4000D+00 5.9163D-01 Trust test= 7.73D-01 RLast= 1.97D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00966 0.01301 0.01920 0.03056 0.03711 Eigenvalues --- 0.05512 0.08290 0.10176 0.10753 0.15296 Eigenvalues --- 0.15930 0.15986 0.16236 0.21158 0.22938 Eigenvalues --- 0.24833 0.27548 0.31328 0.32656 0.33162 Eigenvalues --- 0.33498 0.34670 0.37092 0.50821 RFO step: Lambda=-4.50242329D-04 EMin= 9.65996300D-03 Quartic linear search produced a step of -0.17596. Iteration 1 RMS(Cart)= 0.01855840 RMS(Int)= 0.00031400 Iteration 2 RMS(Cart)= 0.00029392 RMS(Int)= 0.00012643 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78302 0.00125 -0.00212 0.01004 0.00787 2.79089 R2 2.80589 0.00001 -0.00015 0.00108 0.00092 2.80681 R3 2.06365 -0.00033 0.00071 -0.00229 -0.00158 2.06207 R4 3.78388 -0.00107 -0.00074 0.00222 0.00148 3.78537 R5 3.09965 0.00097 -0.00246 0.01680 0.01432 3.11396 R6 2.04593 -0.00003 0.00015 -0.00046 -0.00031 2.04562 R7 3.36171 0.00310 -0.00199 0.01311 0.01115 3.37286 R8 2.51412 0.00246 -0.00281 0.01482 0.01204 2.52617 R9 2.03940 0.00043 -0.00042 0.00273 0.00231 2.04171 R10 2.04590 -0.00043 0.00061 -0.00306 -0.00245 2.04345 A1 1.87924 0.00218 -0.00255 0.01132 0.00865 1.88789 A2 1.98510 -0.00046 0.00209 -0.00289 -0.00074 1.98436 A3 1.81069 -0.00167 -0.00019 -0.00953 -0.00970 1.80100 A4 2.01704 -0.00043 0.00265 -0.00784 -0.00508 2.01197 A5 1.94248 -0.00068 -0.00042 0.00051 0.00006 1.94254 A6 1.81834 0.00077 -0.00183 0.00776 0.00591 1.82426 A7 1.98164 -0.00079 0.00145 -0.00384 -0.00279 1.97885 A8 2.17605 0.00039 -0.00056 0.00159 0.00084 2.17689 A9 2.12427 0.00047 -0.00080 0.00416 0.00316 2.12744 A10 1.62478 -0.00000 0.00037 -0.00255 -0.00227 1.62251 A11 1.94492 0.00035 -0.00161 0.00664 0.00496 1.94988 A12 2.06841 0.00038 -0.00002 0.00002 -0.00006 2.06835 A13 2.26932 -0.00071 0.00166 -0.00605 -0.00445 2.26487 A14 1.99234 -0.00164 0.00262 -0.00916 -0.00678 1.98556 A15 2.12277 0.00087 -0.00107 0.00376 0.00251 2.12528 A16 2.16787 0.00078 -0.00151 0.00606 0.00437 2.17224 D1 0.05992 -0.00157 -0.01454 -0.04092 -0.05561 0.00430 D2 -3.13410 -0.00011 0.00194 0.00009 0.00183 -3.13227 D3 2.31864 -0.00068 -0.01151 -0.04425 -0.05579 2.26285 D4 -0.87538 0.00078 0.00497 -0.00324 0.00165 -0.87372 D5 -2.00056 -0.00095 -0.01285 -0.04188 -0.05473 -2.05529 D6 1.08860 0.00052 0.00363 -0.00088 0.00271 1.09132 D7 -0.03664 0.00104 0.01074 0.03101 0.04177 0.00513 D8 3.12620 0.00056 0.00748 -0.00238 0.00521 3.13140 D9 -2.27719 0.00012 0.00803 0.03133 0.03932 -2.23787 D10 0.88565 -0.00036 0.00477 -0.00206 0.00276 0.88840 D11 1.93679 -0.00007 0.00889 0.02627 0.03510 1.97189 D12 -1.18356 -0.00055 0.00563 -0.00712 -0.00147 -1.18503 D13 -0.05263 0.00140 0.01155 0.03225 0.04354 -0.00909 D14 3.13965 -0.00001 -0.00437 -0.00731 -0.01199 3.12765 D15 0.03055 -0.00071 -0.00507 -0.01319 -0.01831 0.01224 D16 3.14064 -0.00017 -0.00404 0.00477 0.00085 3.14149 D17 0.00059 -0.00015 -0.00291 -0.00949 -0.01224 -0.01165 D18 3.12031 0.00035 0.00045 0.02485 0.02543 -3.13744 D19 -3.10486 -0.00078 -0.00405 -0.03029 -0.03428 -3.13914 D20 0.01486 -0.00029 -0.00069 0.00405 0.00340 0.01826 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.048129 0.001800 NO RMS Displacement 0.018587 0.001200 NO Predicted change in Energy=-2.506586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109766 -0.121188 0.051815 2 6 0 0.023713 -0.136535 1.526102 3 16 0 1.492942 -0.054719 2.267754 4 6 0 2.376328 -0.007870 0.717561 5 6 0 1.543481 -0.039762 -0.327597 6 1 0 1.858723 -0.024391 -1.361859 7 1 0 3.454875 0.051675 0.740260 8 1 0 -0.898554 -0.199516 2.089353 9 1 0 -0.454639 -0.921945 -0.428759 10 35 0 -0.870821 1.553121 -0.445852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476877 0.000000 3 S 2.613041 1.647839 0.000000 4 C 2.365029 2.491002 1.784843 0.000000 5 C 1.485302 2.399012 2.595886 1.336789 0.000000 6 H 2.250932 3.423472 3.648124 2.142936 1.081348 7 H 3.419590 3.525031 2.488723 1.080428 2.191371 8 H 2.274732 1.082494 2.402508 3.555755 3.439578 9 H 1.091199 2.160364 3.437490 3.188096 2.186541 10 Br 2.003131 2.746585 3.941596 3.786054 2.894843 6 7 8 9 10 6 H 0.000000 7 H 2.640529 0.000000 8 H 4.420872 4.564591 0.000000 9 H 2.651023 4.195097 2.657038 0.000000 10 Br 3.282991 4.729995 3.082169 2.509871 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007991 0.252129 0.825636 2 6 0 -0.802492 -0.963086 0.555110 3 16 0 -2.205571 -0.660277 -0.254242 4 6 0 -1.903328 1.097961 -0.308219 5 6 0 -0.742637 1.418455 0.272371 6 1 0 -0.358973 2.425812 0.358077 7 1 0 -2.633772 1.732218 -0.789359 8 1 0 -0.517983 -1.964543 0.851642 9 1 0 0.304163 0.349232 1.866715 10 35 0 1.692411 -0.080315 -0.179674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9933764 1.0793470 0.9667557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 462.3430309710 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.56D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001773 -0.000394 0.000499 Ang= -0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91511477 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0013 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 0.001041093 0.001583359 0.001676489 2 6 0.002768713 -0.000791691 -0.000478257 3 16 -0.003540884 0.000592671 -0.002402180 4 6 -0.001826842 0.000050195 -0.003169685 5 6 0.001430864 -0.001203931 0.004136502 6 1 0.000281700 0.000532441 -0.000212313 7 1 -0.000370143 0.000012464 -0.000229489 8 1 0.000017864 0.000042470 -0.000019846 9 1 -0.000372388 -0.000375250 0.000222122 10 35 0.000570023 -0.000442729 0.000476658 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136502 RMS 0.001519362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004498595 RMS 0.000996275 Search for a local minimum. Step number 8 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.15D-04 DEPred=-2.51D-04 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00974 0.01428 0.02227 0.03179 0.03668 Eigenvalues --- 0.05705 0.08065 0.09909 0.10643 0.15351 Eigenvalues --- 0.15959 0.15996 0.16235 0.22557 0.23017 Eigenvalues --- 0.24617 0.29704 0.31842 0.33129 0.33213 Eigenvalues --- 0.33616 0.34634 0.34705 0.59518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.40662922D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65338 0.34662 Iteration 1 RMS(Cart)= 0.00826006 RMS(Int)= 0.00006387 Iteration 2 RMS(Cart)= 0.00004454 RMS(Int)= 0.00004608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79089 -0.00250 -0.00273 -0.00354 -0.00626 2.78463 R2 2.80681 -0.00082 -0.00032 -0.00130 -0.00161 2.80521 R3 2.06207 0.00037 0.00055 0.00042 0.00097 2.06304 R4 3.78537 -0.00077 -0.00051 -0.00268 -0.00319 3.78218 R5 3.11396 -0.00378 -0.00496 -0.00431 -0.00928 3.10468 R6 2.04562 -0.00003 0.00011 -0.00003 0.00008 2.04570 R7 3.37286 -0.00018 -0.00387 0.00506 0.00118 3.37405 R8 2.52617 -0.00450 -0.00417 -0.00243 -0.00660 2.51957 R9 2.04171 -0.00037 -0.00080 -0.00003 -0.00083 2.04088 R10 2.04345 0.00029 0.00085 0.00004 0.00089 2.04434 A1 1.88789 0.00045 -0.00300 0.00282 -0.00013 1.88777 A2 1.98436 -0.00047 0.00026 -0.00084 -0.00061 1.98375 A3 1.80100 -0.00038 0.00336 -0.00671 -0.00336 1.79764 A4 2.01197 0.00007 0.00176 0.00160 0.00333 2.01529 A5 1.94254 -0.00007 -0.00002 -0.00084 -0.00086 1.94168 A6 1.82426 0.00033 -0.00205 0.00288 0.00084 1.82509 A7 1.97885 -0.00048 0.00097 -0.00070 0.00045 1.97930 A8 2.17689 0.00023 -0.00029 -0.00029 -0.00046 2.17643 A9 2.12744 0.00025 -0.00110 0.00096 -0.00001 2.12743 A10 1.62251 0.00044 0.00079 0.00046 0.00127 1.62378 A11 1.94988 -0.00055 -0.00172 -0.00167 -0.00335 1.94653 A12 2.06835 0.00050 0.00002 0.00134 0.00137 2.06972 A13 2.26487 0.00004 0.00154 0.00039 0.00194 2.26681 A14 1.98556 0.00014 0.00235 -0.00086 0.00157 1.98712 A15 2.12528 0.00017 -0.00087 0.00118 0.00032 2.12560 A16 2.17224 -0.00030 -0.00152 -0.00027 -0.00177 2.17046 D1 0.00430 0.00038 0.01928 -0.00225 0.01707 0.02137 D2 -3.13227 -0.00005 -0.00063 0.00548 0.00489 -3.12738 D3 2.26285 0.00048 0.01934 0.00162 0.02096 2.28381 D4 -0.87372 0.00005 -0.00057 0.00934 0.00879 -0.86494 D5 -2.05529 0.00044 0.01897 0.00080 0.01976 -2.03553 D6 1.09132 0.00002 -0.00094 0.00852 0.00759 1.09890 D7 0.00513 -0.00023 -0.01448 0.00004 -0.01445 -0.00932 D8 3.13140 0.00013 -0.00180 0.00374 0.00191 3.13331 D9 -2.23787 -0.00003 -0.01363 -0.00254 -0.01617 -2.25404 D10 0.88840 0.00033 -0.00096 0.00116 0.00020 0.88860 D11 1.97189 -0.00046 -0.01217 -0.00682 -0.01897 1.95292 D12 -1.18503 -0.00010 0.00051 -0.00311 -0.00260 -1.18763 D13 -0.00909 -0.00032 -0.01509 0.00290 -0.01214 -0.02123 D14 3.12765 0.00009 0.00416 -0.00459 -0.00035 3.12730 D15 0.01224 0.00019 0.00635 -0.00289 0.00346 0.01570 D16 3.14149 0.00001 -0.00029 0.00117 0.00085 -3.14085 D17 -0.01165 0.00001 0.00424 0.00203 0.00623 -0.00542 D18 -3.13744 -0.00036 -0.00882 -0.00180 -0.01064 3.13510 D19 -3.13914 0.00022 0.01188 -0.00262 0.00924 -3.12990 D20 0.01826 -0.00016 -0.00118 -0.00646 -0.00764 0.01062 Item Value Threshold Converged? Maximum Force 0.004499 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.024571 0.001800 NO RMS Displacement 0.008264 0.001200 NO Predicted change in Energy=-7.054898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110396 -0.124019 0.052446 2 6 0 0.024273 -0.142067 1.523381 3 16 0 1.487460 -0.043543 2.264050 4 6 0 2.375055 -0.005561 0.715299 5 6 0 1.543766 -0.048792 -0.326223 6 1 0 1.859718 -0.030950 -1.360723 7 1 0 3.452758 0.060605 0.738823 8 1 0 -0.898384 -0.206133 2.085947 9 1 0 -0.461410 -0.919262 -0.429695 10 35 0 -0.857819 1.558593 -0.434525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473564 0.000000 3 S 2.606525 1.642928 0.000000 4 C 2.362644 2.489539 1.785468 0.000000 5 C 1.484452 2.395536 2.590890 1.333296 0.000000 6 H 2.250742 3.420418 3.643860 2.139179 1.081820 7 H 3.417101 3.522941 2.489892 1.079988 2.188730 8 H 2.271455 1.082535 2.398001 3.554478 3.436193 9 H 1.091711 2.157412 3.438203 3.192397 2.188414 10 Br 2.001441 2.739293 3.917841 3.770962 2.891890 6 7 8 9 10 6 H 0.000000 7 H 2.637092 0.000000 8 H 4.417845 4.562711 0.000000 9 H 2.653969 4.200748 2.651029 0.000000 10 Br 3.281692 4.711877 3.077123 2.509368 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008521 0.256839 0.832348 2 6 0 -0.800430 -0.957571 0.568758 3 16 0 -2.189577 -0.664178 -0.257925 4 6 0 -1.896480 1.096189 -0.313596 5 6 0 -0.745761 1.419521 0.277150 6 1 0 -0.362506 2.428055 0.356584 7 1 0 -2.623230 1.725759 -0.805379 8 1 0 -0.515575 -1.956942 0.872070 9 1 0 0.309320 0.355514 1.872095 10 35 0 1.683782 -0.080440 -0.181615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9638050 1.0893366 0.9758077 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.4203666437 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.53D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001479 0.000099 -0.000513 Ang= 0.18 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91519262 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0013 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 0.000249885 -0.000424664 -0.000193215 2 6 0.000197199 0.000381132 0.000213274 3 16 -0.000432459 -0.000045649 -0.000106548 4 6 -0.000426156 0.000086098 -0.000388191 5 6 0.000238255 -0.000005140 0.000407851 6 1 0.000050563 0.000148090 -0.000016880 7 1 -0.000094490 -0.000050999 -0.000161992 8 1 0.000023257 -0.000059608 -0.000043342 9 1 -0.000006918 -0.000019967 0.000103234 10 35 0.000200864 -0.000009292 0.000185808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432459 RMS 0.000218146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678366 RMS 0.000163473 Search for a local minimum. Step number 9 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -7.79D-05 DEPred=-7.05D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 2.4000D+00 1.5905D-01 Trust test= 1.10D+00 RLast= 5.30D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.01010 0.01407 0.02210 0.03158 0.03667 Eigenvalues --- 0.05791 0.07601 0.10334 0.10696 0.15271 Eigenvalues --- 0.15948 0.15991 0.16196 0.22749 0.23150 Eigenvalues --- 0.24945 0.30063 0.31475 0.33146 0.33186 Eigenvalues --- 0.33786 0.34028 0.34683 0.55358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-7.39223611D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50782 -0.36807 -0.13975 Iteration 1 RMS(Cart)= 0.00230629 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78463 -0.00006 -0.00208 0.00219 0.00011 2.78474 R2 2.80521 -0.00025 -0.00069 -0.00026 -0.00095 2.80426 R3 2.06304 -0.00003 0.00027 -0.00035 -0.00008 2.06295 R4 3.78218 -0.00015 -0.00141 0.00093 -0.00049 3.78169 R5 3.10468 -0.00045 -0.00271 0.00149 -0.00122 3.10346 R6 2.04570 -0.00004 -0.00000 -0.00012 -0.00013 2.04557 R7 3.37405 0.00014 0.00216 -0.00090 0.00127 3.37531 R8 2.51957 -0.00068 -0.00167 0.00025 -0.00142 2.51815 R9 2.04088 -0.00010 -0.00010 -0.00024 -0.00034 2.04055 R10 2.04434 0.00003 0.00011 0.00003 0.00014 2.04449 A1 1.88777 0.00016 0.00115 -0.00089 0.00023 1.88800 A2 1.98375 -0.00006 -0.00041 0.00099 0.00058 1.98433 A3 1.79764 -0.00024 -0.00306 -0.00059 -0.00365 1.79398 A4 2.01529 0.00006 0.00098 0.00105 0.00204 2.01733 A5 1.94168 -0.00015 -0.00043 -0.00160 -0.00203 1.93966 A6 1.82509 0.00018 0.00125 0.00082 0.00207 1.82716 A7 1.97930 -0.00010 -0.00016 0.00047 0.00024 1.97954 A8 2.17643 0.00003 -0.00011 -0.00038 -0.00053 2.17590 A9 2.12743 0.00008 0.00044 -0.00009 0.00031 2.12774 A10 1.62378 -0.00006 0.00033 -0.00093 -0.00062 1.62316 A11 1.94653 0.00012 -0.00101 0.00138 0.00036 1.94689 A12 2.06972 0.00010 0.00069 -0.00001 0.00067 2.07039 A13 2.26681 -0.00022 0.00036 -0.00139 -0.00103 2.26578 A14 1.98712 -0.00011 -0.00015 -0.00001 -0.00020 1.98692 A15 2.12560 0.00011 0.00051 -0.00003 0.00046 2.12606 A16 2.17046 0.00000 -0.00029 0.00004 -0.00027 2.17019 D1 0.02137 -0.00013 0.00089 -0.00123 -0.00034 0.02103 D2 -3.12738 -0.00008 0.00274 -0.00083 0.00189 -3.12549 D3 2.28381 0.00004 0.00285 0.00021 0.00306 2.28687 D4 -0.86494 0.00009 0.00469 0.00061 0.00529 -0.85964 D5 -2.03553 0.00009 0.00239 0.00127 0.00365 -2.03188 D6 1.09890 0.00014 0.00423 0.00166 0.00589 1.10479 D7 -0.00932 0.00011 -0.00150 0.00152 0.00002 -0.00930 D8 3.13331 0.00015 0.00170 0.00274 0.00445 3.13776 D9 -2.25404 0.00001 -0.00272 0.00011 -0.00261 -2.25665 D10 0.88860 0.00005 0.00049 0.00133 0.00182 0.89042 D11 1.95292 -0.00016 -0.00473 -0.00050 -0.00524 1.94768 D12 -1.18763 -0.00012 -0.00153 0.00072 -0.00081 -1.18844 D13 -0.02123 0.00009 -0.00008 0.00055 0.00045 -0.02078 D14 3.12730 0.00005 -0.00186 0.00017 -0.00171 3.12558 D15 0.01570 -0.00002 -0.00080 0.00037 -0.00043 0.01527 D16 -3.14085 -0.00004 0.00055 -0.00081 -0.00025 -3.14109 D17 -0.00542 -0.00005 0.00145 -0.00117 0.00029 -0.00513 D18 3.13510 -0.00009 -0.00185 -0.00243 -0.00426 3.13083 D19 -3.12990 -0.00003 -0.00010 0.00016 0.00006 -3.12984 D20 0.01062 -0.00007 -0.00340 -0.00110 -0.00450 0.00612 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.009158 0.001800 NO RMS Displacement 0.002308 0.001200 NO Predicted change in Energy=-3.632342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110789 -0.126332 0.052046 2 6 0 0.024063 -0.141663 1.523032 3 16 0 1.486146 -0.041155 2.264181 4 6 0 2.374065 -0.004908 0.714803 5 6 0 1.543684 -0.050719 -0.326371 6 1 0 1.860100 -0.030487 -1.360764 7 1 0 3.451550 0.062197 0.737505 8 1 0 -0.898910 -0.207084 2.084794 9 1 0 -0.462698 -0.920657 -0.429512 10 35 0 -0.852973 1.559678 -0.430936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473620 0.000000 3 S 2.606224 1.642282 0.000000 4 C 2.361442 2.488865 1.786138 0.000000 5 C 1.483949 2.395373 2.591209 1.332545 0.000000 6 H 2.250623 3.420479 3.644199 2.138409 1.081895 7 H 3.415564 3.522255 2.490830 1.079811 2.187358 8 H 2.271141 1.082467 2.397542 3.553888 3.435758 9 H 1.091668 2.157822 3.439113 3.193005 2.189292 10 Br 2.001184 2.735277 3.911240 3.764893 2.889338 6 7 8 9 10 6 H 0.000000 7 H 2.635154 0.000000 8 H 4.417601 4.562258 0.000000 9 H 2.656129 4.201103 2.649755 0.000000 10 Br 3.279324 4.704957 3.074485 2.510851 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008403 0.259103 0.835576 2 6 0 -0.798765 -0.956210 0.571193 3 16 0 -2.185871 -0.665109 -0.258439 4 6 0 -1.893015 1.095942 -0.315227 5 6 0 -0.744642 1.420501 0.277712 6 1 0 -0.360564 2.429087 0.353438 7 1 0 -2.618234 1.725289 -0.809161 8 1 0 -0.514260 -1.954582 0.877863 9 1 0 0.309913 0.357866 1.875124 10 35 0 1.680743 -0.080912 -0.182222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9533243 1.0926147 0.9786485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.7275146759 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.53D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000538 -0.000020 0.000012 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91519741 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0013 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 -0.000021227 -0.000390262 -0.000080346 2 6 -0.000118088 0.000136052 0.000008119 3 16 0.000105409 -0.000021447 -0.000084037 4 6 0.000038862 0.000015082 0.000222415 5 6 -0.000016381 0.000099254 -0.000103766 6 1 0.000009763 -0.000019974 0.000016236 7 1 0.000027109 0.000010606 -0.000045478 8 1 -0.000015942 -0.000013120 -0.000013594 9 1 0.000004350 0.000066148 0.000035914 10 35 -0.000013855 0.000117660 0.000044536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390262 RMS 0.000101398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113840 RMS 0.000046138 Search for a local minimum. Step number 10 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.79D-06 DEPred=-3.63D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 2.4000D+00 4.4946D-02 Trust test= 1.32D+00 RLast= 1.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00902 0.01391 0.02210 0.03148 0.03648 Eigenvalues --- 0.05460 0.06182 0.10191 0.10735 0.14940 Eigenvalues --- 0.15905 0.15992 0.16384 0.22595 0.23453 Eigenvalues --- 0.25308 0.30173 0.32586 0.33155 0.33237 Eigenvalues --- 0.33839 0.34687 0.35179 0.60742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.13791126D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00703 0.21012 -0.15556 -0.06160 Iteration 1 RMS(Cart)= 0.00092244 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78474 0.00000 -0.00087 0.00085 -0.00002 2.78472 R2 2.80426 0.00007 -0.00030 0.00030 0.00000 2.80426 R3 2.06295 -0.00007 0.00011 -0.00028 -0.00017 2.06279 R4 3.78169 0.00009 -0.00061 0.00096 0.00035 3.78204 R5 3.10346 0.00009 -0.00114 0.00114 0.00000 3.10347 R6 2.04557 0.00001 -0.00000 -0.00000 -0.00000 2.04556 R7 3.37531 -0.00008 0.00095 -0.00059 0.00036 3.37567 R8 2.51815 0.00011 -0.00070 0.00059 -0.00011 2.51804 R9 2.04055 0.00003 -0.00004 0.00006 0.00002 2.04056 R10 2.04449 -0.00001 0.00004 -0.00005 -0.00001 2.04448 A1 1.88800 0.00001 0.00051 -0.00038 0.00012 1.88812 A2 1.98433 0.00001 -0.00017 0.00052 0.00034 1.98467 A3 1.79398 -0.00009 -0.00135 -0.00024 -0.00159 1.79239 A4 2.01733 0.00005 0.00042 0.00045 0.00088 2.01821 A5 1.93966 -0.00003 -0.00020 -0.00051 -0.00071 1.93894 A6 1.82716 0.00004 0.00056 0.00006 0.00062 1.82778 A7 1.97954 -0.00003 -0.00007 0.00004 -0.00006 1.97948 A8 2.17590 -0.00000 -0.00005 -0.00011 -0.00018 2.17572 A9 2.12774 0.00004 0.00020 0.00006 0.00024 2.12798 A10 1.62316 0.00005 0.00013 -0.00012 0.00000 1.62316 A11 1.94689 -0.00002 -0.00042 0.00037 -0.00006 1.94684 A12 2.07039 0.00006 0.00030 0.00005 0.00035 2.07074 A13 2.26578 -0.00003 0.00014 -0.00043 -0.00029 2.26550 A14 1.98692 0.00000 -0.00008 0.00009 -0.00000 1.98692 A15 2.12606 0.00001 0.00023 -0.00008 0.00013 2.12619 A16 2.17019 -0.00001 -0.00012 -0.00001 -0.00014 2.17005 D1 0.02103 -0.00006 0.00028 -0.00039 -0.00011 0.02091 D2 -3.12549 -0.00004 0.00119 -0.00050 0.00068 -3.12481 D3 2.28687 0.00002 0.00114 0.00031 0.00145 2.28832 D4 -0.85964 0.00004 0.00205 0.00020 0.00224 -0.85740 D5 -2.03188 0.00002 0.00095 0.00047 0.00142 -2.03046 D6 1.10479 0.00004 0.00186 0.00036 0.00221 1.10701 D7 -0.00930 0.00005 -0.00057 0.00045 -0.00011 -0.00942 D8 3.13776 0.00004 0.00077 -0.00023 0.00054 3.13830 D9 -2.25665 -0.00001 -0.00111 -0.00029 -0.00140 -2.25805 D10 0.89042 -0.00001 0.00023 -0.00097 -0.00075 0.88967 D11 1.94768 -0.00007 -0.00199 -0.00030 -0.00230 1.94538 D12 -1.18844 -0.00008 -0.00066 -0.00098 -0.00164 -1.19008 D13 -0.02078 0.00004 0.00005 0.00019 0.00023 -0.02055 D14 3.12558 0.00002 -0.00083 0.00030 -0.00054 3.12504 D15 0.01527 -0.00001 -0.00038 0.00008 -0.00030 0.01497 D16 -3.14109 -0.00002 0.00023 -0.00027 -0.00004 -3.14113 D17 -0.00513 -0.00002 0.00060 -0.00033 0.00028 -0.00485 D18 3.13083 -0.00001 -0.00077 0.00037 -0.00040 3.13044 D19 -3.12984 -0.00001 -0.00011 0.00007 -0.00003 -3.12987 D20 0.00612 -0.00000 -0.00148 0.00078 -0.00070 0.00542 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003252 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-5.078894D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110840 -0.127215 0.051870 2 6 0 0.023818 -0.141609 1.522835 3 16 0 1.485771 -0.040275 2.264131 4 6 0 2.373977 -0.004427 0.714688 5 6 0 1.543741 -0.051355 -0.326481 6 1 0 1.860348 -0.031197 -1.360812 7 1 0 3.451450 0.063080 0.737124 8 1 0 -0.899303 -0.207593 2.084282 9 1 0 -0.463364 -0.920930 -0.429644 10 35 0 -0.851464 1.560391 -0.429215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473608 0.000000 3 S 2.606165 1.642283 0.000000 4 C 2.361397 2.489009 1.786328 0.000000 5 C 1.483951 2.395471 2.591283 1.332488 0.000000 6 H 2.250703 3.420592 3.644255 2.138277 1.081890 7 H 3.415474 3.522485 2.491250 1.079819 2.187168 8 H 2.271024 1.082465 2.397691 3.554072 3.435790 9 H 1.091580 2.157976 3.439637 3.193740 2.189811 10 Br 2.001371 2.733757 3.908825 3.763063 2.888821 6 7 8 9 10 6 H 0.000000 7 H 2.634735 0.000000 8 H 4.417631 4.562582 0.000000 9 H 2.656752 4.201832 2.649287 0.000000 10 Br 3.279474 4.702910 3.073390 2.511488 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008437 0.260094 0.836960 2 6 0 -0.797883 -0.955749 0.572350 3 16 0 -2.184397 -0.665644 -0.258621 4 6 0 -1.892151 1.095677 -0.316131 5 6 0 -0.744621 1.420961 0.277916 6 1 0 -0.360934 2.429730 0.353129 7 1 0 -2.616976 1.724775 -0.810978 8 1 0 -0.513279 -1.953682 0.880346 9 1 0 0.310267 0.359023 1.876281 10 35 0 1.679709 -0.081013 -0.182498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9484332 1.0937197 0.9796228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.8100794047 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.53D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000239 -0.000009 -0.000049 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91519800 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0013 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 -0.000011535 -0.000299899 -0.000043408 2 6 -0.000085778 0.000058630 -0.000033448 3 16 0.000182343 0.000000422 -0.000077775 4 6 0.000025443 -0.000024836 0.000279757 5 6 -0.000063507 0.000091521 -0.000120627 6 1 -0.000003005 -0.000037305 0.000007835 7 1 0.000018336 0.000024230 -0.000007440 8 1 -0.000006176 0.000004147 0.000000809 9 1 -0.000002278 0.000068898 -0.000009812 10 35 -0.000053843 0.000114192 0.000004108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299899 RMS 0.000095387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177861 RMS 0.000048125 Search for a local minimum. Step number 11 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -5.88D-07 DEPred=-5.08D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.61D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00716 0.01456 0.02226 0.03085 0.03756 Eigenvalues --- 0.04508 0.06413 0.10125 0.10806 0.14702 Eigenvalues --- 0.15951 0.16010 0.16512 0.22730 0.23592 Eigenvalues --- 0.25768 0.30685 0.32439 0.33030 0.33192 Eigenvalues --- 0.33842 0.34687 0.37333 0.61551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-7.35867116D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.74978 -2.00000 0.20407 0.02544 0.02072 Iteration 1 RMS(Cart)= 0.00130253 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78472 0.00002 0.00006 0.00003 0.00009 2.78481 R2 2.80426 0.00004 0.00030 -0.00031 -0.00000 2.80426 R3 2.06279 -0.00004 -0.00028 -0.00000 -0.00028 2.06251 R4 3.78204 0.00012 0.00086 0.00040 0.00126 3.78330 R5 3.10347 0.00013 0.00044 -0.00010 0.00034 3.10381 R6 2.04556 0.00001 0.00003 -0.00003 0.00000 2.04556 R7 3.37567 -0.00015 0.00003 -0.00034 -0.00032 3.37535 R8 2.51804 0.00018 0.00022 0.00002 0.00024 2.51828 R9 2.04056 0.00002 0.00010 -0.00006 0.00004 2.04060 R10 2.04448 -0.00001 -0.00004 0.00003 -0.00001 2.04446 A1 1.88812 -0.00005 -0.00002 -0.00006 -0.00008 1.88804 A2 1.98467 0.00004 0.00050 0.00068 0.00118 1.98585 A3 1.79239 -0.00004 -0.00151 -0.00054 -0.00205 1.79035 A4 2.01821 0.00003 0.00098 0.00028 0.00125 2.01947 A5 1.93894 0.00001 -0.00070 -0.00022 -0.00092 1.93803 A6 1.82778 -0.00000 0.00041 -0.00027 0.00014 1.82792 A7 1.97948 0.00001 -0.00013 0.00016 0.00005 1.97952 A8 2.17572 -0.00001 -0.00017 0.00006 -0.00011 2.17561 A9 2.12798 -0.00000 0.00028 -0.00022 0.00007 2.12804 A10 1.62316 0.00002 0.00014 -0.00023 -0.00008 1.62308 A11 1.94684 0.00000 -0.00014 0.00029 0.00016 1.94699 A12 2.07074 0.00001 0.00038 -0.00015 0.00024 2.07098 A13 2.26550 -0.00001 -0.00024 -0.00015 -0.00040 2.26510 A14 1.98692 0.00001 0.00012 -0.00016 -0.00004 1.98688 A15 2.12619 -0.00001 0.00005 0.00003 0.00008 2.12627 A16 2.17005 -0.00000 -0.00018 0.00014 -0.00004 2.17001 D1 0.02091 -0.00003 0.00025 -0.00020 0.00005 0.02096 D2 -3.12481 -0.00002 0.00046 -0.00023 0.00023 -3.12458 D3 2.28832 0.00001 0.00196 0.00066 0.00262 2.29094 D4 -0.85740 0.00002 0.00216 0.00064 0.00280 -0.85460 D5 -2.03046 0.00000 0.00179 0.00033 0.00212 -2.02834 D6 1.10701 0.00001 0.00199 0.00031 0.00230 1.10931 D7 -0.00942 0.00003 -0.00040 0.00030 -0.00010 -0.00952 D8 3.13830 0.00002 -0.00037 0.00007 -0.00030 3.13800 D9 -2.25805 -0.00002 -0.00187 -0.00081 -0.00267 -2.26072 D10 0.88967 -0.00003 -0.00183 -0.00104 -0.00286 0.88681 D11 1.94538 -0.00004 -0.00256 -0.00048 -0.00304 1.94234 D12 -1.19008 -0.00005 -0.00253 -0.00071 -0.00324 -1.19332 D13 -0.02055 0.00002 -0.00006 0.00006 0.00001 -0.02055 D14 3.12504 0.00001 -0.00026 0.00008 -0.00017 3.12487 D15 0.01497 -0.00000 -0.00019 0.00012 -0.00007 0.01490 D16 -3.14113 -0.00002 -0.00006 -0.00030 -0.00036 -3.14149 D17 -0.00485 -0.00002 0.00038 -0.00027 0.00011 -0.00474 D18 3.13044 -0.00001 0.00034 -0.00003 0.00031 3.13075 D19 -3.12987 0.00000 0.00022 0.00022 0.00043 -3.12944 D20 0.00542 0.00001 0.00018 0.00045 0.00063 0.00606 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004406 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-3.057133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110844 -0.128525 0.051535 2 6 0 0.023682 -0.141857 1.522552 3 16 0 1.485627 -0.039072 2.264063 4 6 0 2.373824 -0.003860 0.714795 5 6 0 1.543769 -0.052157 -0.326617 6 1 0 1.860645 -0.032869 -1.360876 7 1 0 3.451261 0.064653 0.736987 8 1 0 -0.899507 -0.208135 2.083854 9 1 0 -0.464459 -0.920840 -0.430632 10 35 0 -0.849873 1.561532 -0.426884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473657 0.000000 3 S 2.606398 1.642464 0.000000 4 C 2.361468 2.488912 1.786160 0.000000 5 C 1.483949 2.395441 2.591366 1.332615 0.000000 6 H 2.250746 3.420594 3.644291 2.138364 1.081884 7 H 3.415486 3.522507 2.491272 1.079841 2.187104 8 H 2.271006 1.082465 2.397900 3.553977 3.435738 9 H 1.091431 2.158708 3.441182 3.195107 2.190527 10 Br 2.002038 2.732203 3.906109 3.761131 2.888523 6 7 8 9 10 6 H 0.000000 7 H 2.634502 0.000000 8 H 4.417614 4.562636 0.000000 9 H 2.657057 4.203260 2.649501 0.000000 10 Br 3.280452 4.700531 3.072131 2.512116 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008542 0.261717 0.838932 2 6 0 -0.796930 -0.954870 0.574313 3 16 0 -2.182679 -0.666360 -0.258844 4 6 0 -1.891380 1.094912 -0.317459 5 6 0 -0.744796 1.421592 0.277929 6 1 0 -0.362093 2.430743 0.352943 7 1 0 -2.615605 1.723358 -0.814058 8 1 0 -0.512115 -1.952300 0.883739 9 1 0 0.311462 0.361526 1.877613 10 35 0 1.678603 -0.081191 -0.182886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9422612 1.0948576 0.9806992 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.8801642707 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.53D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000421 -0.000012 -0.000076 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91519864 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0013 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 0.000045591 -0.000095320 0.000045097 2 6 -0.000059240 0.000005054 -0.000046833 3 16 0.000101986 0.000009089 -0.000080318 4 6 -0.000011072 -0.000025887 0.000122995 5 6 -0.000026693 0.000025562 -0.000037774 6 1 -0.000004447 -0.000019908 0.000006318 7 1 0.000004004 0.000015347 0.000011791 8 1 0.000003376 0.000004585 0.000008309 9 1 -0.000007870 0.000036398 -0.000023628 10 35 -0.000045637 0.000045080 -0.000005957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122995 RMS 0.000045320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108994 RMS 0.000024439 Search for a local minimum. Step number 12 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -6.43D-07 DEPred=-3.06D-07 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.42D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00566 0.01427 0.02224 0.02951 0.03634 Eigenvalues --- 0.04288 0.07092 0.10141 0.10769 0.14345 Eigenvalues --- 0.15870 0.16057 0.16293 0.22466 0.23638 Eigenvalues --- 0.24982 0.30749 0.31291 0.33112 0.33262 Eigenvalues --- 0.34186 0.34624 0.35071 0.55723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-2.40505534D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.75096 -1.15557 0.40461 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00063700 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78481 -0.00002 0.00008 -0.00019 -0.00011 2.78470 R2 2.80426 0.00001 -0.00000 0.00000 -0.00000 2.80426 R3 2.06251 -0.00001 -0.00015 0.00001 -0.00014 2.06237 R4 3.78330 0.00006 0.00080 0.00003 0.00084 3.78414 R5 3.10381 0.00005 0.00026 0.00001 0.00027 3.10408 R6 2.04556 0.00000 0.00000 -0.00000 0.00000 2.04556 R7 3.37535 -0.00011 -0.00038 -0.00011 -0.00049 3.37486 R8 2.51828 0.00006 0.00022 -0.00009 0.00013 2.51841 R9 2.04060 0.00001 0.00002 -0.00001 0.00002 2.04062 R10 2.04446 -0.00001 -0.00001 -0.00002 -0.00003 2.04444 A1 1.88804 -0.00001 -0.00011 0.00015 0.00004 1.88808 A2 1.98585 0.00002 0.00075 0.00002 0.00076 1.98661 A3 1.79035 -0.00002 -0.00089 -0.00004 -0.00094 1.78941 A4 2.01947 0.00000 0.00059 -0.00007 0.00052 2.01998 A5 1.93803 0.00002 -0.00040 0.00018 -0.00022 1.93780 A6 1.82792 -0.00002 -0.00015 -0.00023 -0.00038 1.82754 A7 1.97952 -0.00001 0.00006 -0.00019 -0.00013 1.97939 A8 2.17561 0.00001 -0.00001 0.00015 0.00014 2.17575 A9 2.12804 -0.00000 -0.00005 0.00004 -0.00001 2.12804 A10 1.62308 0.00002 -0.00006 0.00014 0.00008 1.62316 A11 1.94699 -0.00000 0.00014 -0.00009 0.00005 1.94704 A12 2.07098 -0.00001 0.00004 -0.00001 0.00003 2.07100 A13 2.26510 0.00001 -0.00018 0.00010 -0.00009 2.26502 A14 1.98688 0.00001 -0.00003 -0.00002 -0.00005 1.98683 A15 2.12627 -0.00001 0.00001 0.00002 0.00003 2.12630 A16 2.17001 0.00000 0.00002 -0.00001 0.00002 2.17003 D1 0.02096 -0.00000 0.00008 0.00009 0.00017 0.02113 D2 -3.12458 -0.00000 -0.00010 0.00010 -0.00001 -3.12458 D3 2.29094 0.00001 0.00138 0.00014 0.00152 2.29246 D4 -0.85460 0.00001 0.00120 0.00014 0.00134 -0.85326 D5 -2.02834 -0.00002 0.00102 -0.00016 0.00086 -2.02747 D6 1.10931 -0.00002 0.00083 -0.00015 0.00068 1.10999 D7 -0.00952 0.00001 -0.00003 -0.00005 -0.00008 -0.00960 D8 3.13800 0.00000 -0.00044 0.00000 -0.00044 3.13756 D9 -2.26072 -0.00002 -0.00144 -0.00015 -0.00158 -2.26230 D10 0.88681 -0.00002 -0.00185 -0.00010 -0.00195 0.88486 D11 1.94234 -0.00001 -0.00135 0.00008 -0.00128 1.94106 D12 -1.19332 -0.00001 -0.00176 0.00012 -0.00164 -1.19496 D13 -0.02055 -0.00000 -0.00009 -0.00009 -0.00017 -0.02072 D14 3.12487 -0.00000 0.00009 -0.00009 -0.00000 3.12487 D15 0.01490 0.00001 0.00007 0.00006 0.00013 0.01503 D16 -3.14149 -0.00001 -0.00026 -0.00002 -0.00028 3.14141 D17 -0.00474 -0.00001 -0.00003 -0.00002 -0.00005 -0.00479 D18 3.13075 -0.00000 0.00039 -0.00006 0.00033 3.13107 D19 -3.12944 0.00001 0.00034 0.00008 0.00042 -3.12901 D20 0.00606 0.00001 0.00076 0.00004 0.00079 0.00685 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002126 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-1.155346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110902 -0.129099 0.051435 2 6 0 0.023600 -0.142039 1.522390 3 16 0 1.485658 -0.038469 2.263886 4 6 0 2.373806 -0.003685 0.714880 5 6 0 1.543831 -0.052539 -0.326657 6 1 0 1.860810 -0.033878 -1.360881 7 1 0 3.451214 0.065430 0.737074 8 1 0 -0.899552 -0.208342 2.083751 9 1 0 -0.464974 -0.920528 -0.431341 10 35 0 -0.849482 1.562019 -0.425759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473600 0.000000 3 S 2.606359 1.642606 0.000000 4 C 2.361487 2.488912 1.785900 0.000000 5 C 1.483948 2.395431 2.591234 1.332683 0.000000 6 H 2.250751 3.420568 3.644131 2.138424 1.081870 7 H 3.415498 3.522542 2.491056 1.079851 2.187133 8 H 2.271036 1.082465 2.398026 3.553950 3.435763 9 H 1.091359 2.159123 3.441982 3.195793 2.190813 10 Br 2.002482 2.731551 3.904949 3.760595 2.888697 6 7 8 9 10 6 H 0.000000 7 H 2.634513 0.000000 8 H 4.417638 4.562637 0.000000 9 H 2.656965 4.204026 2.649860 0.000000 10 Br 3.281314 4.699782 3.071535 2.512154 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008719 0.262564 0.839705 2 6 0 -0.796408 -0.954457 0.575313 3 16 0 -2.181845 -0.666759 -0.258924 4 6 0 -1.891362 1.094366 -0.318045 5 6 0 -0.745187 1.421878 0.277826 6 1 0 -0.363160 2.431265 0.352892 7 1 0 -2.615415 1.722279 -0.815589 8 1 0 -0.511415 -1.951668 0.885279 9 1 0 0.312248 0.363055 1.877947 10 35 0 1.678209 -0.081225 -0.183044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9397806 1.0952815 0.9811134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.9037522575 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.53D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000227 -0.000004 -0.000069 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91519879 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0013 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 0.000041107 0.000002334 0.000023147 2 6 -0.000002427 -0.000000232 -0.000015872 3 16 0.000014178 0.000001703 -0.000017790 4 6 -0.000023561 -0.000002995 0.000021952 5 6 -0.000014045 -0.000007272 -0.000009245 6 1 -0.000003476 -0.000001561 -0.000000981 7 1 -0.000001207 0.000000218 0.000007278 8 1 0.000006588 -0.000000441 0.000003891 9 1 -0.000003452 0.000004568 -0.000011377 10 35 -0.000013705 0.000003678 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041107 RMS 0.000012760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027569 RMS 0.000007529 Search for a local minimum. Step number 13 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.52D-07 DEPred=-1.16D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.50D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00556 0.01352 0.02230 0.02955 0.03572 Eigenvalues --- 0.04224 0.06477 0.10342 0.10723 0.13616 Eigenvalues --- 0.15434 0.16014 0.16151 0.21298 0.23945 Eigenvalues --- 0.24793 0.29668 0.31328 0.33148 0.33360 Eigenvalues --- 0.33416 0.34661 0.35881 0.57134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.10153219D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.29213 -0.39464 0.10251 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008472 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78470 -0.00001 -0.00004 -0.00000 -0.00005 2.78466 R2 2.80426 -0.00002 -0.00000 -0.00007 -0.00007 2.80418 R3 2.06237 0.00000 -0.00001 0.00001 0.00000 2.06237 R4 3.78414 0.00001 0.00012 0.00002 0.00014 3.78428 R5 3.10408 -0.00001 0.00004 -0.00003 0.00001 3.10409 R6 2.04556 -0.00000 0.00000 -0.00001 -0.00001 2.04555 R7 3.37486 -0.00003 -0.00011 -0.00002 -0.00013 3.37473 R8 2.51841 0.00001 0.00001 0.00001 0.00003 2.51843 R9 2.04062 -0.00000 0.00000 -0.00000 0.00000 2.04062 R10 2.04444 -0.00000 -0.00001 0.00001 -0.00000 2.04444 A1 1.88808 0.00000 0.00002 0.00001 0.00003 1.88812 A2 1.98661 0.00001 0.00010 0.00002 0.00012 1.98674 A3 1.78941 -0.00000 -0.00006 -0.00001 -0.00008 1.78933 A4 2.01998 -0.00001 0.00002 -0.00003 -0.00001 2.01998 A5 1.93780 0.00001 0.00003 0.00005 0.00008 1.93788 A6 1.82754 -0.00001 -0.00013 -0.00004 -0.00016 1.82738 A7 1.97939 0.00000 -0.00004 0.00003 -0.00001 1.97938 A8 2.17575 0.00001 0.00005 0.00001 0.00006 2.17582 A9 2.12804 -0.00001 -0.00001 -0.00004 -0.00005 2.12798 A10 1.62316 -0.00001 0.00003 -0.00005 -0.00002 1.62314 A11 1.94704 0.00001 -0.00000 0.00005 0.00005 1.94710 A12 2.07100 -0.00001 -0.00002 -0.00005 -0.00007 2.07094 A13 2.26502 0.00000 0.00002 -0.00000 0.00001 2.26503 A14 1.98683 -0.00001 -0.00001 -0.00005 -0.00006 1.98678 A15 2.12630 0.00000 0.00000 0.00000 0.00000 2.12631 A16 2.17003 0.00001 0.00001 0.00004 0.00005 2.17009 D1 0.02113 0.00000 0.00005 0.00000 0.00005 0.02118 D2 -3.12458 0.00000 -0.00003 0.00004 0.00001 -3.12457 D3 2.29246 0.00000 0.00018 -0.00001 0.00016 2.29262 D4 -0.85326 0.00000 0.00010 0.00002 0.00013 -0.85313 D5 -2.02747 -0.00001 0.00003 -0.00006 -0.00002 -2.02749 D6 1.10999 -0.00001 -0.00004 -0.00002 -0.00006 1.10994 D7 -0.00960 -0.00000 -0.00001 -0.00002 -0.00003 -0.00962 D8 3.13756 -0.00000 -0.00010 -0.00001 -0.00011 3.13746 D9 -2.26230 -0.00001 -0.00019 -0.00003 -0.00022 -2.26252 D10 0.88486 -0.00001 -0.00028 -0.00002 -0.00030 0.88456 D11 1.94106 0.00000 -0.00006 0.00000 -0.00006 1.94100 D12 -1.19496 0.00000 -0.00015 0.00001 -0.00014 -1.19510 D13 -0.02072 -0.00000 -0.00005 0.00001 -0.00004 -0.02076 D14 3.12487 -0.00000 0.00002 -0.00003 -0.00001 3.12486 D15 0.01503 0.00000 0.00004 -0.00002 0.00003 0.01506 D16 3.14141 0.00000 -0.00005 0.00004 -0.00001 3.14140 D17 -0.00479 -0.00000 -0.00002 0.00002 -0.00000 -0.00479 D18 3.13107 -0.00000 0.00006 0.00001 0.00008 3.13115 D19 -3.12901 0.00000 0.00008 -0.00004 0.00004 -3.12897 D20 0.00685 0.00000 0.00017 -0.00005 0.00012 0.00697 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-7.822679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4839 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 2.0025 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6426 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0825 -DE/DX = 0.0 ! ! R7 R(3,4) 1.7859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3327 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0799 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.1793 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.8246 -DE/DX = 0.0 ! ! A3 A(2,1,10) 102.5256 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.7364 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.0279 -DE/DX = 0.0 ! ! A6 A(9,1,10) 104.7106 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4106 -DE/DX = 0.0 ! ! A8 A(1,2,8) 124.6615 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.9274 -DE/DX = 0.0 ! ! A10 A(2,3,4) 93.0003 -DE/DX = 0.0 ! ! A11 A(3,4,5) 111.5575 -DE/DX = 0.0 ! ! A12 A(3,4,7) 118.6597 -DE/DX = 0.0 ! ! A13 A(5,4,7) 129.7758 -DE/DX = 0.0 ! ! A14 A(1,5,4) 113.8372 -DE/DX = 0.0 ! ! A15 A(1,5,6) 121.8283 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.3337 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 1.2108 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -179.0255 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 131.3482 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -48.8881 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -116.1657 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 63.598 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -0.5498 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 179.7692 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -129.6204 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) 50.6986 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 111.2147 -DE/DX = 0.0 ! ! D12 D(10,1,5,6) -68.4662 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -1.1871 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.042 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.8614 -DE/DX = 0.0 ! ! D16 D(2,3,4,7) 179.9898 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.2744 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 179.3973 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) -179.2793 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 0.3925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110902 -0.129099 0.051435 2 6 0 0.023600 -0.142039 1.522390 3 16 0 1.485658 -0.038469 2.263886 4 6 0 2.373806 -0.003685 0.714880 5 6 0 1.543831 -0.052539 -0.326657 6 1 0 1.860810 -0.033878 -1.360881 7 1 0 3.451214 0.065430 0.737074 8 1 0 -0.899552 -0.208342 2.083751 9 1 0 -0.464974 -0.920528 -0.431341 10 35 0 -0.849482 1.562019 -0.425759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473600 0.000000 3 S 2.606359 1.642606 0.000000 4 C 2.361487 2.488912 1.785900 0.000000 5 C 1.483948 2.395431 2.591234 1.332683 0.000000 6 H 2.250751 3.420568 3.644131 2.138424 1.081870 7 H 3.415498 3.522542 2.491056 1.079851 2.187133 8 H 2.271036 1.082465 2.398026 3.553950 3.435763 9 H 1.091359 2.159123 3.441982 3.195793 2.190813 10 Br 2.002482 2.731551 3.904949 3.760595 2.888697 6 7 8 9 10 6 H 0.000000 7 H 2.634513 0.000000 8 H 4.417638 4.562637 0.000000 9 H 2.656965 4.204026 2.649860 0.000000 10 Br 3.281314 4.699782 3.071535 2.512154 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008719 0.262564 0.839705 2 6 0 -0.796408 -0.954457 0.575313 3 16 0 -2.181845 -0.666759 -0.258924 4 6 0 -1.891362 1.094366 -0.318045 5 6 0 -0.745187 1.421878 0.277826 6 1 0 -0.363160 2.431265 0.352892 7 1 0 -2.615415 1.722279 -0.815589 8 1 0 -0.511415 -1.951668 0.885279 9 1 0 0.312248 0.363055 1.877947 10 35 0 1.678209 -0.081225 -0.183044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9397806 1.0952815 0.9811134 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.00758 -89.13298 -62.66126 -56.48207 -56.47686 Alpha occ. eigenvalues -- -56.47662 -10.47429 -10.45324 -10.41780 -10.40344 Alpha occ. eigenvalues -- -8.87932 -8.21699 -6.71309 -6.69660 -6.69582 Alpha occ. eigenvalues -- -6.17898 -6.17556 -6.17481 -2.82264 -2.81827 Alpha occ. eigenvalues -- -2.81765 -2.80457 -2.80456 -1.12628 -1.00905 Alpha occ. eigenvalues -- -0.97273 -0.91537 -0.79979 -0.78353 -0.73759 Alpha occ. eigenvalues -- -0.65806 -0.64276 -0.62186 -0.61502 -0.57218 Alpha occ. eigenvalues -- -0.55308 -0.49644 -0.46883 -0.46050 Alpha virt. eigenvalues -- -0.33040 -0.22496 -0.19749 -0.18158 -0.14231 Alpha virt. eigenvalues -- -0.12820 -0.11076 -0.11008 -0.10793 -0.10108 Alpha virt. eigenvalues -- -0.08887 -0.06823 -0.06509 -0.05935 -0.04299 Alpha virt. eigenvalues -- -0.03961 -0.03641 -0.03135 -0.02501 -0.01641 Alpha virt. eigenvalues -- -0.00813 -0.00058 0.01018 0.01738 0.02343 Alpha virt. eigenvalues -- 0.02857 0.03431 0.05427 0.05754 0.06129 Alpha virt. eigenvalues -- 0.07118 0.07489 0.09131 0.09948 0.12570 Alpha virt. eigenvalues -- 0.13021 0.14520 0.15863 0.16996 0.17991 Alpha virt. eigenvalues -- 0.18824 0.20650 0.20769 0.21434 0.22273 Alpha virt. eigenvalues -- 0.23143 0.24589 0.25930 0.28599 0.29509 Alpha virt. eigenvalues -- 0.30400 0.32743 0.34341 0.36564 0.38277 Alpha virt. eigenvalues -- 0.39182 0.40807 0.42702 0.43838 0.45650 Alpha virt. eigenvalues -- 0.46100 0.47328 0.50439 0.50762 0.52792 Alpha virt. eigenvalues -- 0.54489 0.57847 0.58004 0.59024 0.60564 Alpha virt. eigenvalues -- 0.62138 0.62836 0.65738 0.68426 0.71844 Alpha virt. eigenvalues -- 0.75632 0.76626 0.76964 0.86553 0.88733 Alpha virt. eigenvalues -- 0.95035 0.97467 0.99818 1.03826 1.04751 Alpha virt. eigenvalues -- 1.07563 1.09105 1.12947 1.15575 1.20955 Alpha virt. eigenvalues -- 1.24532 1.25226 1.26045 1.31912 1.46170 Alpha virt. eigenvalues -- 1.52149 1.58852 1.63936 1.66672 1.67052 Alpha virt. eigenvalues -- 1.69978 1.74056 1.75565 1.76078 1.80517 Alpha virt. eigenvalues -- 1.83105 1.84257 1.86239 1.89599 1.92174 Alpha virt. eigenvalues -- 1.94778 1.98998 2.00928 2.04486 2.08452 Alpha virt. eigenvalues -- 2.13311 2.15155 2.22273 2.29868 2.31592 Alpha virt. eigenvalues -- 2.34852 2.49603 2.51203 2.57563 2.59043 Alpha virt. eigenvalues -- 2.61039 2.63846 2.68755 2.71746 2.74781 Alpha virt. eigenvalues -- 2.79734 2.88540 2.90676 2.96449 3.00791 Alpha virt. eigenvalues -- 3.08717 3.13346 3.13994 3.17537 3.19752 Alpha virt. eigenvalues -- 3.26676 3.29199 3.30098 3.32414 3.33519 Alpha virt. eigenvalues -- 3.35923 3.39067 3.43603 3.46331 3.48437 Alpha virt. eigenvalues -- 3.55038 3.61680 3.67277 3.73919 3.83997 Alpha virt. eigenvalues -- 4.17942 4.27527 4.59734 6.03362 6.03605 Alpha virt. eigenvalues -- 6.11905 6.12317 6.18295 6.66938 7.39158 Alpha virt. eigenvalues -- 7.40800 7.56231 7.80892 17.05488 17.35208 Alpha virt. eigenvalues -- 17.44889 23.45865 23.51442 23.67172 23.94364 Alpha virt. eigenvalues -- 47.87660 188.96204 289.59357 289.60969 289.80312 Alpha virt. eigenvalues -- 1020.70280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274948 0.232035 -0.025052 -0.009734 0.156812 -0.052238 2 C 0.232035 4.982485 0.329609 -0.028470 -0.008741 0.012018 3 S -0.025052 0.329609 15.250364 0.123518 0.134413 0.008544 4 C -0.009734 -0.028470 0.123518 4.975228 0.463761 -0.035177 5 C 0.156812 -0.008741 0.134413 0.463761 5.113276 0.426450 6 H -0.052238 0.012018 0.008544 -0.035177 0.426450 0.473663 7 H 0.014484 0.006904 -0.055509 0.401752 -0.021097 -0.003720 8 H -0.039575 0.407607 -0.042090 0.003678 0.017206 0.000083 9 H 0.427555 -0.035842 -0.001509 0.013861 -0.054688 -0.002555 10 Br 0.188218 0.006111 0.015483 0.016231 -0.011806 -0.002990 7 8 9 10 1 C 0.014484 -0.039575 0.427555 0.188218 2 C 0.006904 0.407607 -0.035842 0.006111 3 S -0.055509 -0.042090 -0.001509 0.015483 4 C 0.401752 0.003678 0.013861 0.016231 5 C -0.021097 0.017206 -0.054688 -0.011806 6 H -0.003720 0.000083 -0.002555 -0.002990 7 H 0.472994 -0.000146 -0.000105 -0.001072 8 H -0.000146 0.446828 -0.003129 -0.003307 9 H -0.000105 -0.003129 0.480034 -0.036778 10 Br -0.001072 -0.003307 -0.036778 34.668168 Mulliken charges: 1 1 C -0.167454 2 C 0.096282 3 S 0.262229 4 C 0.075350 5 C -0.215586 6 H 0.175922 7 H 0.185514 8 H 0.212845 9 H 0.213156 10 Br 0.161742 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045702 2 C 0.309127 3 S 0.262229 4 C 0.260865 5 C -0.039665 10 Br 0.161742 Electronic spatial extent (au): = 1059.7642 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7056 Y= 0.2082 Z= 1.3830 Tot= 4.9090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7486 YY= -41.4933 ZZ= -48.1259 XY= -0.6288 XZ= 2.2140 YZ= -1.3785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0407 YY= 0.2959 ZZ= -6.3366 XY= -0.6288 XZ= 2.2140 YZ= -1.3785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1698 YYY= 0.7685 ZZZ= -0.2545 XYY= 3.7937 XXY= 1.1957 XXZ= -16.2097 XZZ= 14.9483 YZZ= -1.8590 YYZ= 0.9471 XYZ= 4.8180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.9491 YYYY= -207.5256 ZZZZ= -108.1121 XXXY= -17.0251 XXXZ= 6.8434 YYYX= -5.1103 YYYZ= -7.4343 ZZZX= -2.2820 ZZZY= 1.1042 XXYY= -167.4743 XXZZ= -154.8901 YYZZ= -60.1512 XXYZ= -8.3608 YYXZ= 3.2628 ZZXY= -0.4085 N-N= 4.639037522575D+02 E-N=-8.370501973930D+03 KE= 3.122873529117D+03 B after Tr= -0.000482 0.057147 -0.162511 Rot= 0.999238 0.034648 -0.007647 0.016290 Ang= 4.48 deg. Final structure in terms of initial Z-matrix: C C,1,B1 S,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,2,B7,3,A6,4,D5,0 H,1,B8,2,A7,3,D6,0 Br,1,B9,2,A8,3,D7,0 Variables: B1=1.47360005 B2=1.64260642 B3=1.78589959 B4=1.48394791 B5=1.08186954 B6=1.07985091 B7=1.0824655 B8=1.09135936 B9=2.00248166 A1=113.41061614 A2=93.00030969 A3=108.17926745 A4=121.82829878 A5=129.77580907 A6=121.92743977 A7=113.82464509 A8=102.52560293 D1=-1.18708388 D2=1.210842 D3=179.76920168 D4=-179.2792928 D5=179.04197653 D6=131.34822778 D7=-116.16569269 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H4Br1S1(1+)\BESSELMAN \03-Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H 4SBr(+1) 3-position bromonium arenium thiophene\\1,1\C,0.1109021821,-0 .1290991773,0.0514350882\C,0.0235999736,-0.1420391462,1.5223898718\S,1 .4856576989,-0.0384685482,2.263885784\C,2.3738060439,-0.0036854754,0.7 148796534\C,1.5438313879,-0.0525390019,-0.3266572503\H,1.8608100993,-0 .0338778091,-1.360880609\H,3.4512142319,0.0654303159,0.7370739634\H,-0 .8995515106,-0.2083416882,2.0837514833\H,-0.46497379,-0.9205278988,-0. 4313409346\Br,-0.849482327,1.562018975,-0.4257585904\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-3126.9151988\RMSD=4.189e-09\RMSF=1.276e-05\Dipo le=1.106882,-1.3155541,0.879932\Quadrupole=3.2491138,-4.2796213,1.0305 076,-1.9850866,1.5963524,-1.9311066\PG=C01 [X(C4H4Br1S1)]\\@ The archive entry for this job was punched. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 28 minutes 0.9 seconds. Elapsed time: 0 days 0 hours 28 minutes 44.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 07:57:03 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" -------------------------------------------------- C4H4SBr(+1) 3-position bromonium arenium thiophene -------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1109021821,-0.1290991773,0.0514350882 C,0,0.0235999736,-0.1420391462,1.5223898718 S,0,1.4856576989,-0.0384685482,2.263885784 C,0,2.3738060439,-0.0036854754,0.7148796534 C,0,1.5438313879,-0.0525390019,-0.3266572503 H,0,1.8608100993,-0.0338778091,-1.360880609 H,0,3.4512142319,0.0654303159,0.7370739634 H,0,-0.8995515106,-0.2083416882,2.0837514833 H,0,-0.46497379,-0.9205278988,-0.4313409346 Br,0,-0.849482327,1.562018975,-0.4257585904 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4839 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.0025 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.6426 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0825 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.7859 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3327 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0799 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.1793 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 113.8246 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 102.5256 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 115.7364 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 111.0279 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 104.7106 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4106 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 124.6615 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.9274 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 93.0003 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 111.5575 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 118.6597 calculate D2E/DX2 analytically ! ! A13 A(5,4,7) 129.7758 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 113.8372 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 121.8283 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.3337 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 1.2108 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -179.0255 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 131.3482 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -48.8881 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -116.1657 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 63.598 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -0.5498 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 179.7692 calculate D2E/DX2 analytically ! ! D9 D(9,1,5,4) -129.6204 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) 50.6986 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,4) 111.2147 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,6) -68.4662 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -1.1871 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 179.042 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.8614 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,7) 179.9898 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.2744 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) 179.3973 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,1) -179.2793 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,6) 0.3925 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 0.110902 -0.129099 0.051435 2 6 0 0.023600 -0.142039 1.522390 3 16 0 1.485658 -0.038469 2.263886 4 6 0 2.373806 -0.003685 0.714880 5 6 0 1.543831 -0.052539 -0.326657 6 1 0 1.860810 -0.033878 -1.360881 7 1 0 3.451214 0.065430 0.737074 8 1 0 -0.899552 -0.208342 2.083751 9 1 0 -0.464974 -0.920528 -0.431341 10 35 0 -0.849482 1.562019 -0.425759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473600 0.000000 3 S 2.606359 1.642606 0.000000 4 C 2.361487 2.488912 1.785900 0.000000 5 C 1.483948 2.395431 2.591234 1.332683 0.000000 6 H 2.250751 3.420568 3.644131 2.138424 1.081870 7 H 3.415498 3.522542 2.491056 1.079851 2.187133 8 H 2.271036 1.082465 2.398026 3.553950 3.435763 9 H 1.091359 2.159123 3.441982 3.195793 2.190813 10 Br 2.002482 2.731551 3.904949 3.760595 2.888697 6 7 8 9 10 6 H 0.000000 7 H 2.634513 0.000000 8 H 4.417638 4.562637 0.000000 9 H 2.656965 4.204026 2.649860 0.000000 10 Br 3.281314 4.699782 3.071535 2.512154 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008719 0.262564 0.839705 2 6 0 -0.796408 -0.954457 0.575313 3 16 0 -2.181845 -0.666759 -0.258924 4 6 0 -1.891362 1.094366 -0.318045 5 6 0 -0.745187 1.421878 0.277826 6 1 0 -0.363160 2.431265 0.352892 7 1 0 -2.615415 1.722279 -0.815589 8 1 0 -0.511415 -1.951668 0.885279 9 1 0 0.312248 0.363055 1.877947 10 35 0 1.678209 -0.081225 -0.183044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9397806 1.0952815 0.9811134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 463.9037522575 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 220 RedAO= T EigKep= 1.53D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126949/Gau-72281.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.91519879 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 220 NOA= 39 NOB= 39 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.85770964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.14D-14 3.03D-09 XBig12= 1.74D+02 7.96D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.14D-14 3.03D-09 XBig12= 4.12D+01 1.23D+00. 30 vectors produced by pass 2 Test12= 2.14D-14 3.03D-09 XBig12= 1.30D+00 1.68D-01. 30 vectors produced by pass 3 Test12= 2.14D-14 3.03D-09 XBig12= 3.87D-02 2.65D-02. 30 vectors produced by pass 4 Test12= 2.14D-14 3.03D-09 XBig12= 2.37D-04 2.23D-03. 30 vectors produced by pass 5 Test12= 2.14D-14 3.03D-09 XBig12= 5.24D-07 9.01D-05. 11 vectors produced by pass 6 Test12= 2.14D-14 3.03D-09 XBig12= 8.03D-10 3.38D-06. 3 vectors produced by pass 7 Test12= 2.14D-14 3.03D-09 XBig12= 9.15D-13 1.16D-07. 1 vectors produced by pass 8 Test12= 2.14D-14 3.03D-09 XBig12= 1.93D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 195 with 33 vectors. Isotropic polarizability for W= 0.000000 77.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.00758 -89.13298 -62.66126 -56.48207 -56.47686 Alpha occ. eigenvalues -- -56.47662 -10.47429 -10.45324 -10.41780 -10.40344 Alpha occ. eigenvalues -- -8.87932 -8.21699 -6.71309 -6.69659 -6.69582 Alpha occ. eigenvalues -- -6.17898 -6.17556 -6.17481 -2.82264 -2.81827 Alpha occ. eigenvalues -- -2.81765 -2.80457 -2.80456 -1.12628 -1.00905 Alpha occ. eigenvalues -- -0.97273 -0.91537 -0.79979 -0.78353 -0.73759 Alpha occ. eigenvalues -- -0.65806 -0.64276 -0.62186 -0.61502 -0.57218 Alpha occ. eigenvalues -- -0.55308 -0.49644 -0.46883 -0.46050 Alpha virt. eigenvalues -- -0.33040 -0.22496 -0.19749 -0.18158 -0.14231 Alpha virt. eigenvalues -- -0.12820 -0.11076 -0.11008 -0.10793 -0.10108 Alpha virt. eigenvalues -- -0.08887 -0.06823 -0.06509 -0.05935 -0.04299 Alpha virt. eigenvalues -- -0.03961 -0.03641 -0.03135 -0.02501 -0.01641 Alpha virt. eigenvalues -- -0.00813 -0.00058 0.01018 0.01738 0.02343 Alpha virt. eigenvalues -- 0.02857 0.03431 0.05427 0.05754 0.06129 Alpha virt. eigenvalues -- 0.07118 0.07489 0.09131 0.09948 0.12570 Alpha virt. eigenvalues -- 0.13021 0.14520 0.15863 0.16996 0.17991 Alpha virt. eigenvalues -- 0.18824 0.20650 0.20769 0.21434 0.22273 Alpha virt. eigenvalues -- 0.23143 0.24589 0.25930 0.28599 0.29509 Alpha virt. eigenvalues -- 0.30400 0.32743 0.34341 0.36564 0.38277 Alpha virt. eigenvalues -- 0.39182 0.40807 0.42702 0.43838 0.45650 Alpha virt. eigenvalues -- 0.46100 0.47328 0.50439 0.50762 0.52792 Alpha virt. eigenvalues -- 0.54489 0.57847 0.58004 0.59024 0.60564 Alpha virt. eigenvalues -- 0.62138 0.62836 0.65738 0.68426 0.71844 Alpha virt. eigenvalues -- 0.75632 0.76626 0.76964 0.86553 0.88733 Alpha virt. eigenvalues -- 0.95035 0.97467 0.99818 1.03826 1.04751 Alpha virt. eigenvalues -- 1.07563 1.09105 1.12947 1.15575 1.20955 Alpha virt. eigenvalues -- 1.24532 1.25226 1.26045 1.31912 1.46170 Alpha virt. eigenvalues -- 1.52149 1.58852 1.63936 1.66672 1.67052 Alpha virt. eigenvalues -- 1.69978 1.74056 1.75565 1.76078 1.80517 Alpha virt. eigenvalues -- 1.83105 1.84257 1.86239 1.89599 1.92174 Alpha virt. eigenvalues -- 1.94778 1.98998 2.00928 2.04486 2.08452 Alpha virt. eigenvalues -- 2.13311 2.15155 2.22273 2.29868 2.31592 Alpha virt. eigenvalues -- 2.34852 2.49603 2.51203 2.57563 2.59043 Alpha virt. eigenvalues -- 2.61039 2.63846 2.68755 2.71745 2.74781 Alpha virt. eigenvalues -- 2.79734 2.88540 2.90676 2.96449 3.00791 Alpha virt. eigenvalues -- 3.08717 3.13346 3.13994 3.17537 3.19752 Alpha virt. eigenvalues -- 3.26676 3.29199 3.30098 3.32414 3.33519 Alpha virt. eigenvalues -- 3.35923 3.39067 3.43603 3.46331 3.48437 Alpha virt. eigenvalues -- 3.55038 3.61680 3.67277 3.73919 3.83997 Alpha virt. eigenvalues -- 4.17942 4.27527 4.59734 6.03362 6.03606 Alpha virt. eigenvalues -- 6.11905 6.12317 6.18295 6.66938 7.39158 Alpha virt. eigenvalues -- 7.40800 7.56231 7.80892 17.05488 17.35208 Alpha virt. eigenvalues -- 17.44889 23.45865 23.51442 23.67172 23.94364 Alpha virt. eigenvalues -- 47.87660 188.96204 289.59357 289.60969 289.80312 Alpha virt. eigenvalues -- 1020.70280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274948 0.232035 -0.025052 -0.009734 0.156812 -0.052237 2 C 0.232035 4.982485 0.329609 -0.028470 -0.008741 0.012018 3 S -0.025052 0.329609 15.250364 0.123518 0.134413 0.008544 4 C -0.009734 -0.028470 0.123518 4.975228 0.463761 -0.035177 5 C 0.156812 -0.008741 0.134413 0.463761 5.113277 0.426450 6 H -0.052237 0.012018 0.008544 -0.035177 0.426450 0.473663 7 H 0.014484 0.006904 -0.055509 0.401752 -0.021097 -0.003720 8 H -0.039575 0.407608 -0.042090 0.003678 0.017206 0.000083 9 H 0.427555 -0.035842 -0.001509 0.013861 -0.054688 -0.002555 10 Br 0.188217 0.006111 0.015483 0.016231 -0.011806 -0.002990 7 8 9 10 1 C 0.014484 -0.039575 0.427555 0.188217 2 C 0.006904 0.407608 -0.035842 0.006111 3 S -0.055509 -0.042090 -0.001509 0.015483 4 C 0.401752 0.003678 0.013861 0.016231 5 C -0.021097 0.017206 -0.054688 -0.011806 6 H -0.003720 0.000083 -0.002555 -0.002990 7 H 0.472993 -0.000146 -0.000105 -0.001072 8 H -0.000146 0.446827 -0.003129 -0.003307 9 H -0.000105 -0.003129 0.480034 -0.036778 10 Br -0.001072 -0.003307 -0.036778 34.668168 Mulliken charges: 1 1 C -0.167454 2 C 0.096282 3 S 0.262229 4 C 0.075350 5 C -0.215587 6 H 0.175922 7 H 0.185514 8 H 0.212845 9 H 0.213156 10 Br 0.161743 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045702 2 C 0.309127 3 S 0.262229 4 C 0.260864 5 C -0.039665 10 Br 0.161743 APT charges: 1 1 C 0.016554 2 C 0.248353 3 S 0.255916 4 C -0.045253 5 C -0.038468 6 H 0.135243 7 H 0.144469 8 H 0.149355 9 H 0.129202 10 Br 0.004628 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.145757 2 C 0.397709 3 S 0.255916 4 C 0.099216 5 C 0.096775 10 Br 0.004628 Electronic spatial extent (au): = 1059.7642 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7056 Y= 0.2082 Z= 1.3830 Tot= 4.9090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7486 YY= -41.4933 ZZ= -48.1259 XY= -0.6288 XZ= 2.2140 YZ= -1.3785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0407 YY= 0.2959 ZZ= -6.3366 XY= -0.6288 XZ= 2.2140 YZ= -1.3785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1698 YYY= 0.7685 ZZZ= -0.2545 XYY= 3.7936 XXY= 1.1957 XXZ= -16.2098 XZZ= 14.9483 YZZ= -1.8590 YYZ= 0.9471 XYZ= 4.8180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.9490 YYYY= -207.5255 ZZZZ= -108.1121 XXXY= -17.0251 XXXZ= 6.8434 YYYX= -5.1103 YYYZ= -7.4343 ZZZX= -2.2820 ZZZY= 1.1042 XXYY= -167.4742 XXZZ= -154.8901 YYZZ= -60.1512 XXYZ= -8.3608 YYXZ= 3.2628 ZZXY= -0.4085 N-N= 4.639037522575D+02 E-N=-8.370501967439D+03 KE= 3.122873527058D+03 Exact polarizability: 105.179 0.969 71.386 5.388 -1.288 56.273 Approx polarizability: 194.611 2.785 121.170 13.680 -2.947 101.508 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 --- 0.0084 0.0101 0.0129 1.2956 3.8115 7.5796 Low frequencies --- 84.7517 190.8936 345.5487 Diagonal vibrational polarizability: 35.7665676 3.9134978 3.7930450 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 -- 84.7515 190.8936 345.5487 Red. masses -- 11.8342 4.5104 6.0337 Frc consts -- 0.0501 0.0968 0.4245 IR Inten -- 9.0700 1.9414 3.2903 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.31 0.01 -0.21 0.10 -0.13 0.04 0.16 2 6 0.15 0.11 0.22 -0.14 -0.13 0.12 -0.25 0.06 0.30 3 16 0.33 -0.04 -0.15 -0.05 0.03 0.03 -0.05 -0.02 -0.09 4 6 0.18 -0.01 -0.06 0.25 -0.04 -0.17 -0.06 -0.01 -0.06 5 6 0.01 0.11 0.21 0.19 -0.15 -0.01 -0.19 0.02 0.19 6 1 -0.10 0.14 0.29 0.36 -0.21 -0.08 -0.31 0.06 0.33 7 1 0.24 -0.07 -0.23 0.43 0.01 -0.38 -0.01 -0.01 -0.15 8 1 0.16 0.14 0.34 -0.31 -0.15 0.20 -0.40 0.09 0.52 9 1 0.20 0.20 0.24 0.01 -0.24 0.10 0.12 0.06 0.07 10 35 -0.20 -0.05 -0.05 -0.03 0.08 -0.02 0.13 -0.01 -0.06 4 5 6 A A A Frequencies -- 451.8329 576.6478 629.8231 Red. masses -- 3.9898 9.8051 3.1651 Frc consts -- 0.4799 1.9210 0.7397 IR Inten -- 0.8076 3.1290 9.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.08 -0.12 -0.20 -0.08 -0.15 0.05 0.33 2 6 -0.13 -0.02 0.21 0.03 -0.24 0.07 0.07 0.01 -0.08 3 16 0.07 0.00 -0.10 0.25 0.31 0.10 -0.02 0.04 -0.01 4 6 -0.12 0.03 0.27 -0.25 -0.11 -0.16 -0.08 -0.06 0.09 5 6 0.14 -0.07 -0.20 -0.28 -0.17 -0.06 0.03 -0.05 -0.11 6 1 0.30 -0.11 -0.39 -0.28 -0.19 0.11 0.25 -0.10 -0.64 7 1 -0.24 0.08 0.49 -0.34 -0.22 -0.19 0.13 -0.09 -0.25 8 1 -0.24 -0.02 0.32 -0.17 -0.34 -0.07 0.15 -0.04 -0.29 9 1 0.02 0.17 -0.09 -0.13 0.00 -0.10 -0.14 0.08 0.32 10 35 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.02 -0.00 -0.02 7 8 9 A A A Frequencies -- 703.2077 764.7743 824.2568 Red. masses -- 6.1760 1.3537 3.7509 Frc consts -- 1.7994 0.4665 1.5015 IR Inten -- 2.5844 43.2915 8.2947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.09 -0.01 -0.06 0.02 0.08 0.26 -0.04 0.10 2 6 -0.04 -0.17 -0.02 -0.01 -0.02 0.03 0.03 0.09 0.07 3 16 0.10 -0.13 0.07 -0.01 -0.00 0.01 -0.02 -0.04 -0.01 4 6 -0.05 0.46 -0.04 0.05 0.00 -0.08 -0.16 0.24 -0.12 5 6 0.01 0.17 -0.02 0.06 -0.02 -0.09 -0.08 -0.22 -0.01 6 1 0.52 -0.01 -0.02 -0.20 0.04 0.45 -0.01 -0.25 0.00 7 1 -0.02 0.33 -0.27 -0.35 0.11 0.65 0.06 0.46 -0.19 8 1 0.01 -0.13 0.08 0.16 -0.07 -0.29 0.13 -0.07 -0.54 9 1 -0.30 -0.16 -0.01 -0.13 0.17 0.08 0.31 0.16 0.07 10 35 0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 10 11 12 A A A Frequencies -- 854.8025 933.5066 941.4489 Red. masses -- 1.3954 4.4358 1.4013 Frc consts -- 0.6007 2.2775 0.7318 IR Inten -- 23.8761 9.4653 12.4366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 -0.14 -0.05 -0.08 -0.06 0.03 -0.04 2 6 0.09 0.05 -0.11 -0.21 0.38 -0.09 0.06 -0.02 0.02 3 16 -0.00 -0.00 0.01 0.11 -0.03 0.06 -0.02 0.01 -0.01 4 6 -0.02 0.03 -0.04 0.01 -0.06 0.04 -0.03 0.02 0.09 5 6 -0.01 -0.08 -0.01 0.04 -0.16 0.02 0.06 -0.08 -0.07 6 1 -0.01 -0.09 0.07 0.09 -0.21 0.18 -0.21 -0.04 0.66 7 1 -0.13 0.16 0.26 0.17 0.03 -0.06 0.36 0.03 -0.47 8 1 -0.39 0.19 0.78 -0.07 0.35 -0.45 0.18 0.06 0.16 9 1 -0.14 -0.09 0.11 -0.37 -0.36 0.03 -0.08 0.25 -0.05 10 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 14 15 A A A Frequencies -- 961.7940 1058.7352 1066.9471 Red. masses -- 1.9525 1.3775 1.2631 Frc consts -- 1.0642 0.9098 0.8472 IR Inten -- 31.9511 14.3456 1.7901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.10 -0.04 -0.11 0.04 -0.06 0.07 0.02 2 6 0.10 0.02 0.08 0.05 0.07 0.03 -0.05 -0.02 -0.08 3 16 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.02 4 6 0.04 -0.00 -0.04 -0.04 0.00 -0.01 0.01 -0.01 0.01 5 6 -0.03 -0.12 0.11 0.03 0.05 -0.07 0.01 -0.03 -0.01 6 1 0.45 -0.28 -0.29 -0.05 0.07 0.15 -0.00 -0.04 0.05 7 1 0.01 0.21 0.29 -0.19 -0.19 -0.05 0.07 0.09 0.05 8 1 0.53 0.16 0.10 0.30 0.17 0.11 -0.43 -0.13 -0.07 9 1 0.18 0.18 -0.22 0.61 -0.59 -0.13 0.77 0.27 -0.29 10 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1126.1689 1264.6868 1298.6598 Red. masses -- 1.0630 1.5240 2.1544 Frc consts -- 0.7943 1.4361 2.1407 IR Inten -- 0.5289 22.8138 8.1022 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.01 0.02 0.01 0.02 0.04 0.27 -0.01 2 6 0.00 0.02 -0.01 -0.13 -0.05 -0.08 -0.08 -0.11 -0.01 3 16 -0.01 0.00 -0.00 0.02 0.01 0.01 0.01 0.01 0.00 4 6 -0.03 0.00 -0.02 0.04 0.08 0.01 -0.05 -0.01 -0.02 5 6 0.03 0.01 0.03 0.03 -0.08 0.03 0.02 -0.07 -0.01 6 1 0.55 -0.20 0.30 -0.42 0.10 -0.26 0.28 -0.19 0.22 7 1 -0.41 -0.54 -0.16 -0.27 -0.37 -0.11 -0.03 0.03 -0.01 8 1 -0.10 -0.01 -0.03 0.52 0.26 0.28 0.15 -0.04 0.07 9 1 -0.03 0.27 0.00 0.08 0.24 -0.02 0.00 -0.83 0.12 10 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 20 21 A A A Frequencies -- 1348.8946 1591.1947 3092.0226 Red. masses -- 1.6496 6.2001 1.0845 Frc consts -- 1.7684 9.2491 6.1089 IR Inten -- 3.8521 11.6624 28.1887 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.05 -0.04 0.00 -0.04 -0.03 -0.01 -0.08 2 6 -0.12 -0.03 -0.08 0.01 -0.01 0.00 0.00 -0.00 -0.00 3 16 0.02 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.06 -0.09 -0.02 -0.38 -0.11 -0.20 0.00 0.00 -0.00 5 6 -0.05 0.10 -0.03 0.45 0.05 0.25 0.00 0.00 0.00 6 1 0.42 -0.09 0.24 -0.28 0.43 -0.22 -0.01 -0.02 -0.00 7 1 0.29 0.42 0.11 -0.13 0.39 -0.13 0.00 -0.00 0.00 8 1 0.46 0.24 0.25 -0.02 -0.01 0.00 -0.01 0.02 -0.01 9 1 0.09 0.28 0.02 -0.07 0.17 -0.04 0.32 0.09 0.94 10 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 3215.3344 3222.8551 3244.9360 Red. masses -- 1.0918 1.0940 1.1030 Frc consts -- 6.6502 6.6951 6.8428 IR Inten -- 23.5331 44.3285 22.3099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.01 0.00 0.02 -0.08 0.03 0.00 -0.01 0.00 3 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.06 0.05 -0.04 5 6 -0.03 -0.08 -0.01 0.00 0.01 0.00 0.02 0.03 0.01 6 1 0.34 0.88 0.07 -0.03 -0.09 -0.01 -0.10 -0.26 -0.02 7 1 0.19 -0.17 0.13 -0.06 0.05 -0.04 0.64 -0.55 0.44 8 1 -0.03 0.11 -0.03 -0.26 0.91 -0.28 -0.01 0.05 -0.02 9 1 0.01 -0.00 0.02 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 10 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 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 35 and mass 78.91834 Molecular mass: 162.92171 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 365.348453 1647.741880 1839.482699 X 0.999899 -0.008938 0.011007 Y 0.009275 0.999475 -0.031040 Z -0.010723 0.031139 0.999458 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23707 0.05257 0.04709 Rotational constants (GHZ): 4.93978 1.09528 0.98111 Zero-point vibrational energy 178206.0 (Joules/Mol) 42.59227 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.94 274.65 497.17 650.09 829.67 (Kelvin) 906.17 1011.76 1100.34 1185.92 1229.87 1343.11 1354.53 1383.81 1523.28 1535.10 1620.31 1819.60 1868.48 1940.76 2289.37 4448.73 4626.15 4636.97 4668.74 Zero-point correction= 0.067875 (Hartree/Particle) Thermal correction to Energy= 0.073583 Thermal correction to Enthalpy= 0.074527 Thermal correction to Gibbs Free Energy= 0.036483 Sum of electronic and zero-point Energies= -3126.847324 Sum of electronic and thermal Energies= -3126.841616 Sum of electronic and thermal Enthalpies= -3126.840672 Sum of electronic and thermal Free Energies= -3126.878716 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.174 20.179 80.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.173 Rotational 0.889 2.981 28.495 Vibrational 44.396 14.217 10.402 Vibration 1 0.601 1.960 3.778 Vibration 2 0.634 1.852 2.219 Vibration 3 0.724 1.584 1.186 Vibration 4 0.810 1.357 0.790 Vibration 5 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.165583D-16 -16.780984 -38.639643 Total V=0 0.275021D+15 14.439366 33.247869 Vib (Bot) 0.537777D-30 -30.269398 -69.697863 Vib (Bot) 1 0.242813D+01 0.385271 0.887120 Vib (Bot) 2 0.104810D+01 0.020401 0.046976 Vib (Bot) 3 0.535467D+00 -0.271267 -0.624616 Vib (Bot) 4 0.378971D+00 -0.421394 -0.970295 Vib (Bot) 5 0.265141D+00 -0.576523 -1.327492 Vib (V=0) 0.893207D+01 0.950952 2.189648 Vib (V=0) 1 0.297907D+01 0.474081 1.091612 Vib (V=0) 2 0.166125D+01 0.220436 0.507572 Vib (V=0) 3 0.123262D+01 0.090828 0.209138 Vib (V=0) 4 0.112739D+01 0.052074 0.119906 Vib (V=0) 5 0.106595D+01 0.027737 0.063867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.817377D+08 7.912422 18.219026 Rotational 0.376697D+06 5.575992 12.839195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041000 0.000002412 0.000023130 2 6 -0.000002436 -0.000000234 -0.000015880 3 16 0.000014200 0.000001712 -0.000017703 4 6 -0.000023499 -0.000003007 0.000022088 5 6 -0.000014093 -0.000007284 -0.000009380 6 1 -0.000003455 -0.000001559 -0.000001039 7 1 -0.000001162 0.000000223 0.000007271 8 1 0.000006582 -0.000000445 0.000003893 9 1 -0.000003461 0.000004538 -0.000011394 10 35 -0.000013677 0.000003644 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041000 RMS 0.000012753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027528 RMS 0.000007523 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 --- 0.00562 0.01351 0.01812 0.02355 0.03593 Eigenvalues --- 0.04082 0.04755 0.07817 0.08427 0.09256 Eigenvalues --- 0.10112 0.10736 0.14830 0.15593 0.21259 Eigenvalues --- 0.23581 0.30125 0.32527 0.33816 0.34471 Eigenvalues --- 0.36460 0.36532 0.36887 0.54929 Angle between quadratic step and forces= 47.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009809 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78470 -0.00001 0.00000 -0.00006 -0.00006 2.78464 R2 2.80426 -0.00002 0.00000 -0.00008 -0.00008 2.80417 R3 2.06237 0.00000 0.00000 0.00001 0.00001 2.06238 R4 3.78414 0.00001 0.00000 0.00014 0.00014 3.78428 R5 3.10408 -0.00000 0.00000 0.00002 0.00002 3.10409 R6 2.04556 -0.00000 0.00000 -0.00001 -0.00001 2.04555 R7 3.37486 -0.00003 0.00000 -0.00016 -0.00016 3.37470 R8 2.51841 0.00001 0.00000 0.00002 0.00002 2.51843 R9 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 R10 2.04444 -0.00000 0.00000 -0.00000 -0.00000 2.04443 A1 1.88808 0.00000 0.00000 0.00005 0.00005 1.88814 A2 1.98661 0.00001 0.00000 0.00011 0.00011 1.98672 A3 1.78941 -0.00000 0.00000 -0.00009 -0.00009 1.78932 A4 2.01998 -0.00001 0.00000 -0.00003 -0.00003 2.01995 A5 1.93780 0.00001 0.00000 0.00014 0.00014 1.93794 A6 1.82754 -0.00001 0.00000 -0.00020 -0.00020 1.82735 A7 1.97939 0.00000 0.00000 -0.00003 -0.00003 1.97935 A8 2.17575 0.00001 0.00000 0.00008 0.00008 2.17584 A9 2.12804 -0.00001 0.00000 -0.00005 -0.00005 2.12799 A10 1.62316 -0.00001 0.00000 -0.00001 -0.00001 1.62315 A11 1.94704 0.00001 0.00000 0.00006 0.00006 1.94710 A12 2.07100 -0.00001 0.00000 -0.00008 -0.00008 2.07093 A13 2.26502 0.00000 0.00000 0.00002 0.00002 2.26503 A14 1.98683 -0.00001 0.00000 -0.00007 -0.00007 1.98676 A15 2.12630 0.00000 0.00000 0.00001 0.00001 2.12632 A16 2.17003 0.00001 0.00000 0.00006 0.00006 2.17009 D1 0.02113 0.00000 0.00000 0.00006 0.00006 0.02119 D2 -3.12458 0.00000 0.00000 0.00003 0.00003 -3.12456 D3 2.29246 0.00000 0.00000 0.00016 0.00016 2.29262 D4 -0.85326 0.00000 0.00000 0.00012 0.00012 -0.85314 D5 -2.02747 -0.00001 0.00000 -0.00008 -0.00008 -2.02755 D6 1.10999 -0.00001 0.00000 -0.00011 -0.00011 1.10988 D7 -0.00960 -0.00000 0.00000 -0.00002 -0.00002 -0.00962 D8 3.13756 -0.00000 0.00000 -0.00010 -0.00010 3.13746 D9 -2.26230 -0.00001 0.00000 -0.00020 -0.00020 -2.26250 D10 0.88486 -0.00000 0.00000 -0.00028 -0.00028 0.88458 D11 1.94106 0.00000 0.00000 -0.00002 -0.00002 1.94104 D12 -1.19496 0.00000 0.00000 -0.00010 -0.00010 -1.19506 D13 -0.02072 -0.00000 0.00000 -0.00006 -0.00006 -0.02078 D14 3.12487 -0.00000 0.00000 -0.00003 -0.00003 3.12484 D15 0.01503 0.00000 0.00000 0.00005 0.00005 0.01508 D16 3.14141 0.00000 0.00000 0.00006 0.00006 3.14148 D17 -0.00479 -0.00000 0.00000 -0.00002 -0.00002 -0.00481 D18 3.13107 -0.00000 0.00000 0.00006 0.00006 3.13113 D19 -3.12901 0.00000 0.00000 -0.00004 -0.00004 -3.12905 D20 0.00685 0.00000 0.00000 0.00004 0.00004 0.00689 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.072186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4839 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 2.0025 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6426 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0825 -DE/DX = 0.0 ! ! R7 R(3,4) 1.7859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3327 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0799 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.1793 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.8246 -DE/DX = 0.0 ! ! A3 A(2,1,10) 102.5256 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.7364 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.0279 -DE/DX = 0.0 ! ! A6 A(9,1,10) 104.7106 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4106 -DE/DX = 0.0 ! ! A8 A(1,2,8) 124.6615 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.9274 -DE/DX = 0.0 ! ! A10 A(2,3,4) 93.0003 -DE/DX = 0.0 ! ! A11 A(3,4,5) 111.5575 -DE/DX = 0.0 ! ! A12 A(3,4,7) 118.6597 -DE/DX = 0.0 ! ! A13 A(5,4,7) 129.7758 -DE/DX = 0.0 ! ! A14 A(1,5,4) 113.8372 -DE/DX = 0.0 ! ! A15 A(1,5,6) 121.8283 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.3337 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 1.2108 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -179.0255 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 131.3482 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -48.8881 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -116.1657 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 63.598 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -0.5498 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 179.7692 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -129.6204 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) 50.6986 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 111.2147 -DE/DX = 0.0 ! ! D12 D(10,1,5,6) -68.4662 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -1.1871 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.042 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.8614 -DE/DX = 0.0 ! ! D16 D(2,3,4,7) 179.9898 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.2744 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 179.3973 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) -179.2793 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 0.3925 -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 0.193136D+01 0.490902D+01 0.163747D+02 x 0.110688D+01 0.281341D+01 0.938452D+01 y -0.131555D+01 -0.334380D+01 -0.111537D+02 z 0.879932D+00 0.223656D+01 0.746037D+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 0.776128D+02 0.115010D+02 0.127966D+02 aniso 0.444518D+02 0.658708D+01 0.732912D+01 xx 0.877840D+02 0.130082D+02 0.144736D+02 yx -0.124303D+02 -0.184198D+01 -0.204947D+01 yy 0.615176D+02 0.911596D+01 0.101429D+02 zx 0.140145D+02 0.207674D+01 0.231068D+01 zy -0.104372D+02 -0.154663D+01 -0.172086D+01 zz 0.835369D+02 0.123789D+02 0.137734D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04115134 -0.04378708 0.33056895 6 -1.68623175 1.78871431 1.51911564 16 -0.29735113 3.61747380 3.60764115 6 2.69752091 2.11849675 3.19111174 6 2.58625632 0.29430937 1.45838907 1 4.17963802 -0.85226755 0.88723296 1 4.28509618 2.78207714 4.28811033 1 -3.67865884 1.95808344 1.08798027 1 -0.67977672 -1.97593845 0.30995280 35 0.00968393 1.03235656 -3.29719272 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.193136D+01 0.490902D+01 0.163747D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.193136D+01 0.490902D+01 0.163747D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.776128D+02 0.115010D+02 0.127966D+02 aniso 0.444518D+02 0.658708D+01 0.732912D+01 xx 0.701064D+02 0.103887D+02 0.115590D+02 yx -0.318607D+01 -0.472127D+00 -0.525312D+00 yy 0.645148D+02 0.956010D+01 0.106370D+02 zx 0.554447D+01 0.821605D+00 0.914159D+00 zy 0.170745D+02 0.253018D+01 0.281521D+01 zz 0.982173D+02 0.145543D+02 0.161938D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H4Br1S1(1+)\BESSELMAN \03-Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C4H4SBr(+1) 3-position bromonium arenium thiophen e\\1,1\C,0.1109021821,-0.1290991773,0.0514350882\C,0.0235999736,-0.142 0391462,1.5223898718\S,1.4856576989,-0.0384685482,2.263885784\C,2.3738 060439,-0.0036854754,0.7148796534\C,1.5438313879,-0.0525390019,-0.3266 572503\H,1.8608100993,-0.0338778091,-1.360880609\H,3.4512142319,0.0654 303159,0.7370739634\H,-0.8995515106,-0.2083416882,2.0837514833\H,-0.46 497379,-0.9205278988,-0.4313409346\Br,-0.849482327,1.562018975,-0.4257 585904\\Version=ES64L-G16RevC.01\State=1-A\HF=-3126.9151988\RMSD=2.921 e-09\RMSF=1.275e-05\ZeroPoint=0.0678751\Thermal=0.0735826\ETot=-3126.8 416162\HTot=-3126.840672\GTot=-3126.8787158\Dipole=1.1068799,-1.315551 6,0.8799321\DipoleDeriv=0.040787,-0.077693,-0.0967536,0.0055198,0.1320 929,0.0936293,-0.0653363,0.0103606,-0.1232168,0.3677547,-0.1105884,0.4 749967,-0.0859091,0.026277,-0.1241082,0.535901,-0.2945083,0.3510284,-0 .106893,0.1448289,-0.2429746,-0.0748899,0.4190585,-0.040936,-0.1983456 ,0.0467511,0.4555833,0.0759336,0.0547373,-0.2500407,0.0321555,-0.11879 26,-0.0057191,-0.111761,0.0679219,-0.0929012,0.0122795,-0.0926431,0.19 1078,0.0317532,-0.1216224,0.0011312,-0.0086648,0.0364751,-0.0060608,0. 1219455,0.0032982,-0.039082,-0.0020331,0.1520172,0.0103511,-0.0096227, 0.0047201,0.1317668,0.1727975,-0.0074092,0.0100011,-0.0187464,0.198358 6,-0.008255,0.0439214,0.006736,0.0622507,0.1723786,0.0175271,-0.045097 1,0.0324433,0.1219486,0.0165935,-0.0632318,-0.008446,0.1537382,0.13394 1,0.0362082,0.0326389,0.028997,0.10673,0.0268876,0.0121786,0.0311197,0 .1469363,0.0090755,0.0317341,-0.0347667,0.0507097,0.0839322,0.0304256, -0.1350387,0.0988697,-0.0791249\Polar=87.783951,-12.4302697,61.517578, 14.0145249,-10.4372006,83.5368854\Quadrupole=3.2491149,-4.2796265,1.03 05116,-1.9850864,1.5963559,-1.9311087\PG=C01 [X(C4H4Br1S1)]\NImag=0\\0 .46679606,0.12260290,0.31980560,0.02390656,0.08714696,0.46001184,-0.07 396595,-0.01849185,0.01402161,0.64855649,-0.01173338,-0.04762671,-0.00 031022,0.04576788,0.12519086,0.03265515,-0.01532161,-0.21719135,-0.096 34282,0.00571513,0.50768977,-0.02542500,0.00378136,-0.03022497,-0.2269 3790,-0.02015173,-0.10422854,0.32256267,-0.00193639,0.01775661,0.00230 602,-0.01390152,-0.04080201,-0.01081101,0.01907305,0.03968749,-0.02474 999,0.00004396,-0.01971678,-0.08220542,-0.01053507,-0.10521775,0.07985 895,0.00611607,0.28789400,-0.03862206,-0.00440614,-0.01971116,-0.04707 686,-0.00082699,0.01449257,-0.06164600,-0.00075264,0.01946676,0.769769 70,-0.00408891,0.00366928,-0.00093743,-0.00307097,0.00527031,0.0022523 3,-0.00140161,-0.03039471,-0.00031774,0.04000885,0.09874187,-0.0238770 4,0.00310126,-0.00757403,0.02776676,0.00214624,0.00449041,0.03066357,0 .00147034,-0.09117292,0.18328062,0.01244705,0.48459184,-0.19007217,-0. 02141223,0.04863187,-0.01742126,-0.00164027,0.02661651,0.00532636,-0.0 0059571,-0.00451244,-0.26276061,-0.01231824,-0.18672909,0.57577329,-0. 01037950,-0.06365351,-0.00346580,-0.00282401,0.00458185,0.00112466,-0. 00042708,0.00704560,0.00171193,-0.01182351,-0.05529070,-0.01379837,0.0 2799652,0.14741363,0.03424573,-0.00516267,-0.09403581,0.02416316,0.001 54836,-0.03189626,0.02271340,0.00053570,-0.06575433,-0.19968165,-0.012 72668,-0.32743356,0.05860969,0.00490041,0.83467458,-0.00327764,-0.0002 4956,0.02582865,-0.00613715,-0.00035311,0.00096133,0.00011262,-0.00043 961,-0.00460171,0.00904265,0.00007910,-0.01888601,-0.07962956,-0.00186 515,0.08210850,0.07785253,0.00038627,0.00027241,0.00097463,-0.00007837 ,0.00034970,0.00006237,-0.00050416,0.00705994,-0.00002158,0.00006664,0 .00704917,-0.00143923,-0.00319164,-0.03646436,0.00529214,0.00302436,0. 02404135,-0.00095871,0.00029294,0.00134841,-0.00148387,0.00000389,0.00 125758,-0.00113645,-0.00001264,-0.00177550,0.00730792,0.00043499,-0.01 460967,0.08254036,0.00466394,-0.32460178,-0.08681756,-0.00501126,0.337 07314,-0.00061754,-0.00100947,-0.00096147,0.00056181,-0.00006218,-0.00 062931,-0.00357887,-0.00020186,0.00042193,-0.35788940,-0.02059185,-0.0 0902691,-0.00568868,-0.00043579,0.00315710,0.00033652,0.00033832,-0.00 015257,0.36676211,0.00129838,0.00925430,0.00009321,0.00003109,0.000940 69,0.00018142,-0.00012135,-0.00145999,0.00063735,-0.02161766,-0.032377 59,-0.00133008,-0.00108069,0.00291830,0.00046399,0.00030076,-0.0046902 9,-0.00006610,0.02196486,0.02339898,-0.00126480,-0.00086654,-0.0038469 1,0.00336343,0.00043791,-0.00610628,0.02158846,0.00148830,-0.00136735, -0.00682929,-0.00073898,-0.04853403,-0.02440660,-0.00125519,0.00719940 ,0.00067140,0.00008198,0.00080293,0.00730797,0.00061695,0.04951456,0.0 0678243,0.00130266,-0.00357937,-0.27374615,-0.01781077,0.13554157,-0.0 1169430,-0.00078956,0.01115164,-0.00301688,-0.00057075,-0.00354282,0.0 0107924,0.00016598,-0.00197483,0.00043556,-0.00008260,0.00007828,0.000 16826,-0.00002628,0.00085905,0.27929691,0.00192210,-0.00008880,0.00010 342,-0.01813219,-0.03353564,0.00700352,-0.00101139,0.00025243,0.001451 76,-0.00070892,0.00482716,-0.00093861,0.00067401,0.00056025,0.00008260 ,-0.00002462,0.00126933,-0.00001453,-0.00005985,0.00134274,0.00002519, 0.01824760,0.02436061,0.02283013,0.00146847,-0.00470164,0.13351770,0.0 1122542,-0.13354040,-0.01307656,-0.00100467,0.00941162,-0.00442817,-0. 00052733,-0.00219530,-0.00120987,0.00017270,-0.00540500,0.00131002,0.0 0004016,0.00025126,0.00001470,0.00001752,0.00143273,-0.13876744,-0.010 58016,0.13337495,-0.11581503,-0.11364288,-0.05696282,0.00160865,0.0026 2798,-0.00243025,0.00140331,-0.00175010,0.00280649,-0.00465038,0.00026 693,0.00088021,-0.01307800,-0.01959985,-0.01383275,0.00044067,0.001061 98,0.00038207,-0.00036422,0.00144889,-0.00084558,0.00006950,0.00032015 ,-0.00037942,0.13018374,-0.11715578,-0.17103311,-0.09408153,0.00154385 ,0.00192814,0.00000934,0.00156691,-0.00131346,0.00027335,0.00011448,0. 00005788,0.00115586,-0.00002143,0.00200913,-0.00005924,-0.00024478,0.0 0023461,-0.00000085,0.00013341,-0.00035673,0.00002604,-0.00007481,0.00 050476,-0.00028663,0.11359956,0.18909784,-0.05749199,-0.09521175,-0.09 922768,-0.01743367,-0.02143925,-0.01473800,-0.00044468,0.00284453,-0.0 0449365,0.00304523,-0.00186728,0.00038971,0.00290409,0.00848939,0.0067 3564,-0.00044230,0.00012688,0.00006387,-0.00002305,-0.00066623,0.00055 052,0.00049156,0.00130976,0.00049245,0.06962524,0.09625228,0.10707013, -0.02578311,0.03152520,-0.00094891,-0.00544167,0.00418258,-0.00663622, -0.00012290,0.00129433,0.00236379,-0.00315016,0.00168745,-0.00052929,- 0.01352861,0.01919240,-0.00950835,0.00082380,-0.00102081,0.00024053,0. 00031001,-0.00219801,-0.00044404,0.00062543,-0.00122690,0.00018891,0.0 0020176,0.00053858,-0.00023043,0.04606546,0.01908431,-0.06835606,0.008 17073,0.00915609,-0.01629720,0.00978386,-0.00080400,0.00216810,0.00063 997,-0.00005412,-0.00155269,-0.00281446,0.01158968,-0.00912017,0.00512 539,-0.00022741,0.00087812,-0.00029037,-0.00007559,0.00102958,0.000184 35,-0.00036148,0.00050716,-0.00052547,0.01566734,-0.02112906,0.0101616 7,-0.05397483,0.11187222,-0.00529504,0.02450899,-0.01506604,-0.0053668 9,0.01120760,-0.00474772,-0.00571318,-0.00293264,-0.00780733,0.0030571 7,0.00198108,0.00204756,-0.00244451,-0.00254368,0.00051713,-0.00013231 ,-0.00010609,0.00018975,-0.00010840,0.00005197,0.00035444,-0.00025765, 0.00155705,0.00087934,0.00075681,-0.00328863,0.00315701,0.01550401,-0. 03043566,0.02047585\\-0.00004100,-0.00000241,-0.00002313,0.00000244,0. 00000023,0.00001588,-0.00001420,-0.00000171,0.00001770,0.00002350,0.00 000301,-0.00002209,0.00001409,0.00000728,0.00000938,0.00000345,0.00000 156,0.00000104,0.00000116,-0.00000022,-0.00000727,-0.00000658,0.000000 45,-0.00000389,0.00000346,-0.00000454,0.00001139,0.00001368,-0.0000036 4,0.00000099\\\@ The archive entry for this job was punched. CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 14 minutes 3.9 seconds. Elapsed time: 0 days 0 hours 14 minutes 7.8 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:11:11 2024.