Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611647/Gau-14860.inp" -scrdir="/scratch/webmo-13362/611647/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14861. 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 25-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C6H13(+1) secondary cation isomer 2 ----------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 2 D10 0 H 7 B13 2 A12 1 D11 0 H 7 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53802 B2 1.53821 B3 1.1144 B4 1.11408 B5 1.1142 B6 1.53894 B7 1.54741 B8 1.54402 B9 1.11347 B10 1.11339 B11 1.11343 B12 1.0923 B13 1.11478 B14 1.11447 B15 1.1185 B16 1.11396 B17 1.11406 B18 1.11434 A1 110.28549 A2 111.26205 A3 111.22143 A4 111.18788 A5 111.43522 A6 111.81547 A7 120.74417 A8 110.33811 A9 109.73733 A10 110.01775 A11 119.38665 A12 110.10402 A13 110.20554 A14 108.33974 A15 111.55691 A16 111.23673 A17 111.12483 D1 -177.7765 D2 -58.17636 D3 62.00983 D4 122.76105 D5 63.51214 D6 -112.61635 D7 170.53278 D8 -69.45229 D9 50.56193 D10 66.87307 D11 -176.49601 D12 -58.50844 D13 -117.99379 D14 176.3067 D15 -63.27313 D16 56.8935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.538 estimate D2E/DX2 ! ! R2 R(1,17) 1.114 estimate D2E/DX2 ! ! R3 R(1,18) 1.1141 estimate D2E/DX2 ! ! R4 R(1,19) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5382 estimate D2E/DX2 ! ! R6 R(2,7) 1.5389 estimate D2E/DX2 ! ! R7 R(2,16) 1.1185 estimate D2E/DX2 ! ! R8 R(3,4) 1.1144 estimate D2E/DX2 ! ! R9 R(3,5) 1.1141 estimate D2E/DX2 ! ! R10 R(3,6) 1.1142 estimate D2E/DX2 ! ! R11 R(7,8) 1.5474 estimate D2E/DX2 ! ! R12 R(7,14) 1.1148 estimate D2E/DX2 ! ! R13 R(7,15) 1.1145 estimate D2E/DX2 ! ! R14 R(8,9) 1.544 estimate D2E/DX2 ! ! R15 R(8,13) 1.0923 estimate D2E/DX2 ! ! R16 R(9,10) 1.1135 estimate D2E/DX2 ! ! R17 R(9,11) 1.1134 estimate D2E/DX2 ! ! R18 R(9,12) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.5569 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.2367 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.1248 estimate D2E/DX2 ! ! A4 A(17,1,18) 107.8094 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.0759 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.8405 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2855 estimate D2E/DX2 ! ! A8 A(1,2,7) 111.4352 estimate D2E/DX2 ! ! A9 A(1,2,16) 108.3397 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.2285 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.9877 estimate D2E/DX2 ! ! A12 A(7,2,16) 108.4616 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.262 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.2214 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.1879 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.3281 estimate D2E/DX2 ! ! A17 A(4,3,6) 107.8306 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.8306 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.8155 estimate D2E/DX2 ! ! A20 A(2,7,14) 110.104 estimate D2E/DX2 ! ! A21 A(2,7,15) 110.2055 estimate D2E/DX2 ! ! A22 A(8,7,14) 107.9428 estimate D2E/DX2 ! ! A23 A(8,7,15) 109.4878 estimate D2E/DX2 ! ! A24 A(14,7,15) 107.1484 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.7442 estimate D2E/DX2 ! ! A26 A(7,8,13) 119.3866 estimate D2E/DX2 ! ! A27 A(9,8,13) 119.8672 estimate D2E/DX2 ! ! A28 A(8,9,10) 110.3381 estimate D2E/DX2 ! ! A29 A(8,9,11) 109.7373 estimate D2E/DX2 ! ! A30 A(8,9,12) 110.0177 estimate D2E/DX2 ! ! A31 A(10,9,11) 108.9117 estimate D2E/DX2 ! ! A32 A(10,9,12) 108.7321 estimate D2E/DX2 ! ! A33 A(11,9,12) 109.0736 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 176.3067 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -60.9322 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 58.3129 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -63.2731 estimate D2E/DX2 ! ! D5 D(18,1,2,7) 59.4879 estimate D2E/DX2 ! ! D6 D(18,1,2,16) 178.7331 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 56.8935 estimate D2E/DX2 ! ! D8 D(19,1,2,7) 179.6545 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -61.1003 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -177.7765 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -58.1764 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 62.0098 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 58.7584 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 178.3586 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -61.4552 estimate D2E/DX2 ! ! D16 D(16,2,3,4) -59.5664 estimate D2E/DX2 ! ! D17 D(16,2,3,5) 60.0337 estimate D2E/DX2 ! ! D18 D(16,2,3,6) -179.7801 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 63.5121 estimate D2E/DX2 ! ! D20 D(1,2,7,14) -176.496 estimate D2E/DX2 ! ! D21 D(1,2,7,15) -58.5084 estimate D2E/DX2 ! ! D22 D(3,2,7,8) -173.6941 estimate D2E/DX2 ! ! D23 D(3,2,7,14) -53.7023 estimate D2E/DX2 ! ! D24 D(3,2,7,15) 64.2853 estimate D2E/DX2 ! ! D25 D(16,2,7,8) -55.6605 estimate D2E/DX2 ! ! D26 D(16,2,7,14) 64.3313 estimate D2E/DX2 ! ! D27 D(16,2,7,15) -177.6811 estimate D2E/DX2 ! ! D28 D(2,7,8,9) -112.6163 estimate D2E/DX2 ! ! D29 D(2,7,8,13) 66.8731 estimate D2E/DX2 ! ! D30 D(14,7,8,9) 126.1328 estimate D2E/DX2 ! ! D31 D(14,7,8,13) -54.3778 estimate D2E/DX2 ! ! D32 D(15,7,8,9) 9.8152 estimate D2E/DX2 ! ! D33 D(15,7,8,13) -170.6954 estimate D2E/DX2 ! ! D34 D(7,8,9,10) 170.5328 estimate D2E/DX2 ! ! D35 D(7,8,9,11) -69.4523 estimate D2E/DX2 ! ! D36 D(7,8,9,12) 50.5619 estimate D2E/DX2 ! ! D37 D(13,8,9,10) -8.9542 estimate D2E/DX2 ! ! D38 D(13,8,9,11) 111.0607 estimate D2E/DX2 ! ! D39 D(13,8,9,12) -128.925 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= 100 maximum allowed number of steps= 114. 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 1.538021 3 6 0 1.442807 0.000000 2.071317 4 1 0 1.462072 -0.040293 3.184821 5 1 0 2.010922 -0.882413 1.697470 6 1 0 1.989569 0.917357 1.753607 7 6 0 -0.775177 1.204637 2.100427 8 6 0 -2.272811 1.155885 1.714163 9 6 0 -2.873286 2.200319 0.748454 10 1 0 -3.907582 1.908444 0.457161 11 1 0 -2.905681 3.196444 1.244758 12 1 0 -2.249613 2.272082 -0.171117 13 1 0 -2.906918 0.367104 2.125069 14 1 0 -0.707745 1.218083 3.213081 15 1 0 -0.327126 2.156459 1.732544 16 1 0 -0.498333 -0.937473 1.889960 17 1 0 -1.033886 -0.066737 -0.409295 18 1 0 0.467010 0.927462 -0.403537 19 1 0 0.567749 -0.870709 -0.401611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538021 0.000000 3 C 2.524291 1.538212 0.000000 4 H 3.504620 2.202550 1.114400 0.000000 5 H 2.775583 2.201791 1.114077 1.795164 0.000000 6 H 2.806255 2.201456 1.114196 1.801033 1.800772 7 C 2.542409 1.538945 2.524174 2.780475 3.504354 8 C 3.072473 2.555927 3.907614 4.188439 4.743975 9 C 3.695586 3.704132 5.021955 5.454499 5.853149 10 H 4.372682 4.481028 5.905449 6.330157 6.660025 11 H 4.495515 4.329693 5.459836 5.772138 6.404296 12 H 3.201936 3.625502 4.881068 5.512349 5.620908 13 H 3.619510 2.988237 4.365520 4.514102 5.092080 14 H 3.508349 2.188710 2.722541 2.508468 3.755037 15 H 2.785505 2.189787 2.810293 3.183717 3.834376 16 H 2.167750 1.118505 2.163278 2.514912 2.517229 17 H 1.113956 2.205769 3.505981 4.375863 3.791391 18 H 1.114058 2.201802 2.817315 3.847468 3.173884 19 H 1.114345 2.200601 2.763916 3.788390 2.547357 6 7 8 9 10 6 H 0.000000 7 C 2.801185 0.000000 8 C 4.269231 1.547411 0.000000 9 C 5.128712 2.687243 1.544023 0.000000 10 H 6.118776 3.606609 2.195194 1.113467 0.000000 11 H 5.423711 3.039492 2.187407 1.113388 1.811920 12 H 4.848763 2.910895 2.191054 1.113431 1.809924 13 H 4.941290 2.290499 1.092296 2.292787 2.481728 14 H 3.081559 1.114776 2.167960 3.424725 4.279094 15 H 2.627336 1.114474 2.187962 2.730071 3.808908 16 H 3.106227 2.170156 2.749877 4.097460 4.666384 17 H 3.845500 2.825249 2.745690 3.140592 3.593078 18 H 2.640371 2.808859 3.470367 3.755639 4.565104 19 H 3.140656 3.517202 4.080730 4.753376 5.337581 11 12 13 14 15 11 H 0.000000 12 H 1.813718 0.000000 13 H 2.963125 3.055071 0.000000 14 H 3.552342 3.865367 2.596978 0.000000 15 H 2.822845 2.707997 3.164047 1.793714 0.000000 16 H 4.827099 4.197173 2.749269 2.537897 3.102662 17 H 4.109484 2.646657 3.181111 3.857297 3.166952 18 H 4.386365 3.040076 4.253379 3.813716 2.589194 19 H 5.596157 4.227030 4.470973 4.365310 3.810402 16 17 18 19 16 H 0.000000 17 H 2.516262 0.000000 18 H 3.109662 1.800321 0.000000 19 H 2.528297 1.792112 1.800992 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.819312 1.476234 0.023219 2 6 0 -1.006756 -0.013938 0.354521 3 6 0 -2.337022 -0.525640 -0.223970 4 1 0 -2.508354 -1.594464 0.040883 5 1 0 -3.199875 0.056917 0.172615 6 1 0 -2.351334 -0.442938 -1.335000 7 6 0 0.164493 -0.859647 -0.175859 8 6 0 1.502256 -0.478528 0.502094 9 6 0 2.632064 0.196589 -0.305222 10 1 0 3.438908 0.547464 0.377200 11 1 0 3.063055 -0.530898 -1.029543 12 1 0 2.230565 1.071955 -0.864027 13 1 0 1.641579 -0.683648 1.565873 14 1 0 -0.023994 -1.940779 0.019979 15 1 0 0.258883 -0.737204 -1.279558 16 1 0 -1.048437 -0.124659 1.466751 17 1 0 0.106214 1.885727 0.488638 18 1 0 -0.748527 1.639316 -1.076563 19 1 0 -1.673020 2.082794 0.404049 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3340221 1.8683829 1.6108556 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.7395517706 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.17D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.146095550 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0125 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.53152 -10.41460 -10.41128 -10.38132 -10.33818 Alpha occ. eigenvalues -- -10.32836 -1.02834 -0.96299 -0.88737 -0.83416 Alpha occ. eigenvalues -- -0.80717 -0.73671 -0.67509 -0.65070 -0.63800 Alpha occ. eigenvalues -- -0.61472 -0.59288 -0.58794 -0.56797 -0.53760 Alpha occ. eigenvalues -- -0.52560 -0.50728 -0.49280 -0.48969 Alpha virt. eigenvalues -- -0.34950 -0.09479 -0.08209 -0.06299 -0.05488 Alpha virt. eigenvalues -- -0.03917 -0.03159 -0.02506 0.00276 0.00352 Alpha virt. eigenvalues -- 0.01498 0.02436 0.03320 0.04034 0.05085 Alpha virt. eigenvalues -- 0.07296 0.07839 0.08243 0.09914 0.29299 Alpha virt. eigenvalues -- 0.30654 0.32307 0.33731 0.35871 0.36872 Alpha virt. eigenvalues -- 0.40411 0.41936 0.43333 0.47206 0.47725 Alpha virt. eigenvalues -- 0.50140 0.54309 0.55454 0.58377 0.60774 Alpha virt. eigenvalues -- 0.62144 0.65506 0.67357 0.67730 0.69766 Alpha virt. eigenvalues -- 0.71118 0.72248 0.74256 0.74442 0.75415 Alpha virt. eigenvalues -- 0.77256 0.78396 0.79744 0.81851 0.84394 Alpha virt. eigenvalues -- 0.92786 0.96595 1.07746 1.17826 1.22929 Alpha virt. eigenvalues -- 1.28570 1.30896 1.33624 1.44884 1.49806 Alpha virt. eigenvalues -- 1.52414 1.58492 1.63411 1.64359 1.69063 Alpha virt. eigenvalues -- 1.70092 1.74206 1.79481 1.83272 1.83928 Alpha virt. eigenvalues -- 1.87028 1.92448 1.95767 1.97939 2.05152 Alpha virt. eigenvalues -- 2.06754 2.08192 2.10028 2.15983 2.24272 Alpha virt. eigenvalues -- 2.28822 2.32898 2.38134 2.43304 2.54207 Alpha virt. eigenvalues -- 2.57060 3.81950 3.98294 4.11614 4.12800 Alpha virt. eigenvalues -- 4.17560 4.38808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142172 0.366287 -0.057510 0.004524 -0.002746 -0.004825 2 C 0.366287 4.950886 0.370563 -0.030456 -0.026312 -0.034644 3 C -0.057510 0.370563 5.103649 0.369900 0.374742 0.375497 4 H 0.004524 -0.030456 0.369900 0.536327 -0.023190 -0.027279 5 H -0.002746 -0.026312 0.374742 -0.023190 0.498864 -0.024659 6 H -0.004825 -0.034644 0.375497 -0.027279 -0.024659 0.536245 7 C -0.056347 0.296700 -0.044005 -0.004283 0.004127 -0.006524 8 C -0.004774 -0.022435 0.003821 -0.000040 -0.000088 0.000071 9 C -0.000986 0.000347 -0.000095 -0.000001 0.000001 0.000004 10 H -0.000029 -0.000079 0.000001 -0.000000 -0.000000 0.000000 11 H 0.000026 0.000184 -0.000002 -0.000000 0.000000 -0.000000 12 H 0.002040 -0.000829 0.000005 -0.000000 -0.000000 0.000000 13 H -0.000097 -0.000181 -0.000049 0.000001 0.000001 0.000002 14 H 0.004468 -0.019709 -0.005066 0.003999 0.000079 -0.000375 15 H -0.005472 -0.027778 -0.002210 -0.000224 -0.000055 0.003979 16 H -0.042629 0.384540 -0.036690 -0.003075 -0.003137 0.004618 17 H 0.360649 -0.032445 0.004852 -0.000171 0.000009 -0.000017 18 H 0.373036 -0.035168 -0.004376 -0.000033 -0.000151 0.003915 19 H 0.378573 -0.025927 -0.002709 0.000027 0.003054 -0.000242 7 8 9 10 11 12 1 C -0.056347 -0.004774 -0.000986 -0.000029 0.000026 0.002040 2 C 0.296700 -0.022435 0.000347 -0.000079 0.000184 -0.000829 3 C -0.044005 0.003821 -0.000095 0.000001 -0.000002 0.000005 4 H -0.004283 -0.000040 -0.000001 -0.000000 -0.000000 -0.000000 5 H 0.004127 -0.000088 0.000001 -0.000000 0.000000 -0.000000 6 H -0.006524 0.000071 0.000004 0.000000 -0.000000 0.000000 7 C 5.212438 0.344597 -0.037151 0.002818 -0.002331 -0.003556 8 C 0.344597 4.999116 0.350420 -0.025112 -0.017206 -0.023042 9 C -0.037151 0.350420 5.172113 0.366971 0.349538 0.356894 10 H 0.002818 -0.025112 0.366971 0.453659 -0.018282 -0.021363 11 H -0.002331 -0.017206 0.349538 -0.018282 0.419373 -0.010706 12 H -0.003556 -0.023042 0.356894 -0.021363 -0.010706 0.428355 13 H -0.029585 0.348301 -0.030447 -0.003090 0.001785 0.002159 14 H 0.349966 -0.022859 0.002084 -0.000094 -0.000315 0.000171 15 H 0.369964 -0.040469 -0.001842 0.000141 0.000599 0.001542 16 H -0.051964 -0.005057 0.000149 0.000011 -0.000004 0.000040 17 H -0.007293 0.006771 -0.001614 0.000080 0.000058 0.001408 18 H -0.004565 -0.001284 0.000132 0.000007 -0.000016 0.000751 19 H 0.004486 0.000268 0.000025 -0.000001 -0.000000 -0.000051 13 14 15 16 17 18 1 C -0.000097 0.004468 -0.005472 -0.042629 0.360649 0.373036 2 C -0.000181 -0.019709 -0.027778 0.384540 -0.032445 -0.035168 3 C -0.000049 -0.005066 -0.002210 -0.036690 0.004852 -0.004376 4 H 0.000001 0.003999 -0.000224 -0.003075 -0.000171 -0.000033 5 H 0.000001 0.000079 -0.000055 -0.003137 0.000009 -0.000151 6 H 0.000002 -0.000375 0.003979 0.004618 -0.000017 0.003915 7 C -0.029585 0.349966 0.369964 -0.051964 -0.007293 -0.004565 8 C 0.348301 -0.022859 -0.040469 -0.005057 0.006771 -0.001284 9 C -0.030447 0.002084 -0.001842 0.000149 -0.001614 0.000132 10 H -0.003090 -0.000094 0.000141 0.000011 0.000080 0.000007 11 H 0.001785 -0.000315 0.000599 -0.000004 0.000058 -0.000016 12 H 0.002159 0.000171 0.001542 0.000040 0.001408 0.000751 13 H 0.427354 -0.001776 0.002865 0.002371 0.000099 0.000029 14 H -0.001776 0.472749 -0.027303 -0.003068 -0.000087 -0.000040 15 H 0.002865 -0.027303 0.500862 0.004836 -0.000165 0.004989 16 H 0.002371 -0.003068 0.004836 0.573636 -0.003188 0.004767 17 H 0.000099 -0.000087 -0.000165 -0.003188 0.587959 -0.031689 18 H 0.000029 -0.000040 0.004989 0.004767 -0.031689 0.537722 19 H -0.000000 -0.000098 -0.000012 -0.002875 -0.023379 -0.022519 19 1 C 0.378573 2 C -0.025927 3 C -0.002709 4 H 0.000027 5 H 0.003054 6 H -0.000242 7 C 0.004486 8 C 0.000268 9 C 0.000025 10 H -0.000001 11 H -0.000000 12 H -0.000051 13 H -0.000000 14 H -0.000098 15 H -0.000012 16 H -0.002875 17 H -0.023379 18 H -0.022519 19 H 0.484300 Mulliken charges: 1 1 C -0.456361 2 C -0.113543 3 C -0.450319 4 H 0.173976 5 H 0.199462 6 H 0.174234 7 C -0.337492 8 C 0.109000 9 C -0.526543 10 H 0.244361 11 H 0.277300 12 H 0.266184 13 H 0.280258 14 H 0.247274 15 H 0.215753 16 H 0.176719 17 H 0.138162 18 H 0.174494 19 H 0.207081 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063376 2 C 0.063176 3 C 0.097354 7 C 0.125534 8 C 0.389258 9 C 0.261301 Electronic spatial extent (au): = 810.3162 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6436 Y= -1.2935 Z= 0.6534 Tot= 4.8645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9766 YY= -33.4329 ZZ= -34.0218 XY= -1.3645 XZ= 0.2859 YZ= -0.7720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5004 YY= -4.9558 ZZ= -5.5447 XY= -1.3645 XZ= 0.2859 YZ= -0.7720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8657 YYY= -3.8627 ZZZ= 1.4347 XYY= 1.7447 XXY= 0.1099 XXZ= -0.1966 XZZ= 7.2168 YZZ= -1.6519 YYZ= 0.4980 XYZ= -1.6167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -593.6434 YYYY= -210.8740 ZZZZ= -89.2556 XXXY= -3.4195 XXXZ= -11.3464 YYYX= -2.1282 YYYZ= -1.8544 ZZZX= 4.4558 ZZZY= -3.2790 XXYY= -147.8908 XXZZ= -125.0291 YYZZ= -52.5270 XXYZ= 2.9058 YYXZ= -2.7094 ZZXY= -3.6605 N-N= 2.427395517706D+02 E-N=-1.020423615321D+03 KE= 2.332406590477D+02 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 -0.003769174 0.000648897 -0.010987522 2 6 0.008962821 -0.035228162 -0.007729169 3 6 0.009341730 0.005061652 0.012049019 4 1 0.000714926 0.000295073 -0.011603952 5 1 -0.009026668 0.009134782 0.002081160 6 1 -0.005366397 -0.009431969 0.002728583 7 6 -0.045101783 0.029185137 -0.002854704 8 6 0.039207566 0.041944293 -0.015446685 9 6 -0.006529742 -0.038900722 0.014894249 10 1 0.011395504 0.005600507 0.004438423 11 1 0.005020551 -0.005763060 -0.002121882 12 1 0.000142809 0.002843502 0.010836868 13 1 0.000485108 -0.000987646 -0.000313090 14 1 -0.003318291 -0.005967434 -0.006626800 15 1 -0.006337584 -0.010189943 0.002208686 16 1 0.004882524 0.010590862 -0.002891080 17 1 0.009123212 -0.000079025 0.001790159 18 1 -0.003955139 -0.009216832 0.003364026 19 1 -0.005871974 0.010460089 0.006183711 ------------------------------------------------------------------- Cartesian Forces: Max 0.045101783 RMS 0.014232517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051339536 RMS 0.008816038 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.00260 Eigenvalues --- 0.00263 0.03557 0.04011 0.04632 0.04797 Eigenvalues --- 0.05256 0.05373 0.05401 0.05421 0.05423 Eigenvalues --- 0.07101 0.07150 0.09157 0.12695 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16492 Eigenvalues --- 0.16725 0.21938 0.22000 0.27872 0.28165 Eigenvalues --- 0.28613 0.28678 0.28695 0.31716 0.32100 Eigenvalues --- 0.32131 0.32139 0.32144 0.32160 0.32172 Eigenvalues --- 0.32174 0.32185 0.32236 0.32239 0.32244 Eigenvalues --- 0.34549 RFO step: Lambda=-2.44654828D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05843936 RMS(Int)= 0.00098187 Iteration 2 RMS(Cart)= 0.00158214 RMS(Int)= 0.00029625 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00029625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90644 -0.00035 0.00000 -0.00112 -0.00112 2.90532 R2 2.10507 -0.00912 0.00000 -0.02634 -0.02634 2.07874 R3 2.10527 -0.01055 0.00000 -0.03047 -0.03047 2.07479 R4 2.10581 -0.01339 0.00000 -0.03872 -0.03872 2.06709 R5 2.90680 -0.00225 0.00000 -0.00722 -0.00722 2.89958 R6 2.90818 0.01828 0.00000 0.05884 0.05884 2.96703 R7 2.11367 -0.01196 0.00000 -0.03501 -0.03501 2.07865 R8 2.10591 -0.01159 0.00000 -0.03352 -0.03352 2.07239 R9 2.10530 -0.01254 0.00000 -0.03621 -0.03621 2.06909 R10 2.10552 -0.01118 0.00000 -0.03230 -0.03230 2.07323 R11 2.92418 -0.05134 0.00000 -0.16933 -0.16933 2.75485 R12 2.10662 -0.00689 0.00000 -0.01994 -0.01994 2.08669 R13 2.10605 -0.01198 0.00000 -0.03465 -0.03465 2.07140 R14 2.91778 -0.04594 0.00000 -0.15008 -0.15008 2.76770 R15 2.06414 0.00031 0.00000 0.00085 0.00085 2.06499 R16 2.10415 -0.01321 0.00000 -0.03810 -0.03810 2.06605 R17 2.10400 -0.00625 0.00000 -0.01801 -0.01801 2.08599 R18 2.10408 -0.00869 0.00000 -0.02505 -0.02505 2.07904 A1 1.94704 0.00301 0.00000 0.01944 0.01940 1.96644 A2 1.94145 0.00066 0.00000 0.00375 0.00363 1.94508 A3 1.93949 -0.00298 0.00000 -0.01940 -0.01938 1.92012 A4 1.88163 -0.00091 0.00000 0.00115 0.00099 1.88262 A5 1.86883 -0.00006 0.00000 -0.00063 -0.00052 1.86831 A6 1.88217 0.00022 0.00000 -0.00464 -0.00471 1.87747 A7 1.92484 0.00481 0.00000 0.02580 0.02569 1.95054 A8 1.94491 0.00016 0.00000 -0.00066 -0.00041 1.94450 A9 1.89089 -0.00124 0.00000 0.00306 0.00291 1.89380 A10 1.92385 -0.00537 0.00000 -0.03189 -0.03187 1.89198 A11 1.88474 0.00027 0.00000 0.00290 0.00263 1.88737 A12 1.89301 0.00140 0.00000 0.00114 0.00107 1.89408 A13 1.94189 0.00247 0.00000 0.01645 0.01644 1.95833 A14 1.94118 -0.00558 0.00000 -0.03380 -0.03381 1.90737 A15 1.94059 0.00055 0.00000 0.00349 0.00334 1.94393 A16 1.87323 0.00147 0.00000 0.00701 0.00714 1.88037 A17 1.88200 -0.00043 0.00000 0.00434 0.00420 1.88620 A18 1.88200 0.00167 0.00000 0.00331 0.00317 1.88516 A19 1.95155 0.00028 0.00000 -0.00491 -0.00534 1.94621 A20 1.92168 -0.00302 0.00000 -0.03056 -0.03101 1.89066 A21 1.92345 0.00197 0.00000 0.02360 0.02368 1.94713 A22 1.88396 -0.00117 0.00000 -0.02325 -0.02390 1.86005 A23 1.91092 -0.00067 0.00000 0.00422 0.00419 1.91511 A24 1.87009 0.00265 0.00000 0.03158 0.03188 1.90197 A25 2.10738 0.00932 0.00000 0.03810 0.03808 2.14547 A26 2.08369 -0.00527 0.00000 -0.02239 -0.02241 2.06128 A27 2.09208 -0.00405 0.00000 -0.01579 -0.01580 2.07627 A28 1.92576 0.00525 0.00000 0.04065 0.04058 1.96635 A29 1.91528 -0.00546 0.00000 -0.03920 -0.03979 1.87548 A30 1.92017 -0.00326 0.00000 -0.02022 -0.02115 1.89902 A31 1.90087 0.00145 0.00000 0.01307 0.01334 1.91421 A32 1.89773 0.00368 0.00000 0.03862 0.03824 1.93598 A33 1.90369 -0.00160 0.00000 -0.03272 -0.03437 1.86932 D1 3.07713 0.00124 0.00000 0.00149 0.00145 3.07858 D2 -1.06347 -0.00212 0.00000 -0.02154 -0.02161 -1.08508 D3 1.01775 -0.00109 0.00000 -0.01859 -0.01869 0.99906 D4 -1.10432 0.00259 0.00000 0.01880 0.01885 -1.08548 D5 1.03826 -0.00077 0.00000 -0.00424 -0.00421 1.03405 D6 3.11948 0.00026 0.00000 -0.00129 -0.00129 3.11819 D7 0.99298 0.00131 0.00000 0.00237 0.00244 0.99542 D8 3.13556 -0.00206 0.00000 -0.02067 -0.02062 3.11494 D9 -1.06640 -0.00103 0.00000 -0.01772 -0.01770 -1.08410 D10 -3.10279 0.00007 0.00000 -0.00022 -0.00026 -3.10304 D11 -1.01537 -0.00015 0.00000 -0.00295 -0.00314 -1.01851 D12 1.08228 -0.00142 0.00000 -0.01919 -0.01930 1.06297 D13 1.02553 0.00026 0.00000 0.00483 0.00500 1.03053 D14 3.11294 0.00004 0.00000 0.00209 0.00211 3.11506 D15 -1.07260 -0.00123 0.00000 -0.01415 -0.01404 -1.08664 D16 -1.03963 0.00145 0.00000 0.01982 0.01991 -1.01972 D17 1.04779 0.00124 0.00000 0.01708 0.01702 1.06481 D18 -3.13775 -0.00004 0.00000 0.00085 0.00086 -3.13689 D19 1.10850 0.00021 0.00000 0.01682 0.01664 1.12513 D20 -3.08044 -0.00312 0.00000 -0.03627 -0.03611 -3.11654 D21 -1.02116 -0.00051 0.00000 -0.00178 -0.00191 -1.02307 D22 -3.03153 0.00267 0.00000 0.02685 0.02674 -3.00479 D23 -0.93728 -0.00065 0.00000 -0.02623 -0.02600 -0.96329 D24 1.12199 0.00195 0.00000 0.00825 0.00820 1.13019 D25 -0.97146 0.00075 0.00000 0.01273 0.01262 -0.95884 D26 1.12279 -0.00257 0.00000 -0.04036 -0.04012 1.08267 D27 -3.10112 0.00003 0.00000 -0.00587 -0.00592 -3.10704 D28 -1.96553 -0.00246 0.00000 -0.03838 -0.03827 -2.00379 D29 1.16716 -0.00274 0.00000 -0.04912 -0.04899 1.11817 D30 2.20143 0.00191 0.00000 0.01813 0.01797 2.21940 D31 -0.94907 0.00162 0.00000 0.00740 0.00725 -0.94182 D32 0.17131 -0.00023 0.00000 -0.00876 -0.00874 0.16257 D33 -2.97920 -0.00052 0.00000 -0.01950 -0.01946 -2.99866 D34 2.97636 0.00111 0.00000 0.00395 0.00419 2.98055 D35 -1.21217 0.00274 0.00000 0.02077 0.01995 -1.19222 D36 0.88247 -0.00471 0.00000 -0.05686 -0.05631 0.82616 D37 -0.15628 0.00140 0.00000 0.01477 0.01503 -0.14125 D38 1.93838 0.00303 0.00000 0.03159 0.03078 1.96916 D39 -2.25017 -0.00442 0.00000 -0.04604 -0.04547 -2.29564 Item Value Threshold Converged? Maximum Force 0.051340 0.000450 NO RMS Force 0.008816 0.000300 NO Maximum Displacement 0.172088 0.001800 NO RMS Displacement 0.058939 0.001200 NO Predicted change in Energy=-1.345992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003195 -0.021795 -0.030424 2 6 0 -0.017376 -0.001265 1.506801 3 6 0 1.402297 0.023717 2.088410 4 1 0 1.401480 -0.000665 3.184800 5 1 0 1.953095 -0.854355 1.735639 6 1 0 1.949934 0.918856 1.768322 7 6 0 -0.800076 1.244005 2.056204 8 6 0 -2.211331 1.190406 1.694706 9 6 0 -2.841135 2.162921 0.798814 10 1 0 -3.857427 1.877246 0.514464 11 1 0 -2.861211 3.133191 1.324813 12 1 0 -2.205435 2.289841 -0.090099 13 1 0 -2.815853 0.375202 2.099783 14 1 0 -0.756475 1.222488 3.159360 15 1 0 -0.362447 2.183933 1.700478 16 1 0 -0.517588 -0.913654 1.863564 17 1 0 -1.011423 -0.103720 -0.462636 18 1 0 0.466253 0.882433 -0.439629 19 1 0 0.569883 -0.882134 -0.388078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537427 0.000000 3 C 2.543017 1.534394 0.000000 4 H 3.508735 2.197461 1.096661 0.000000 5 H 2.763911 2.159372 1.094914 1.770066 0.000000 6 H 2.816917 2.187539 1.097104 1.775594 1.773515 7 C 2.567349 1.570083 2.518052 2.769437 3.476468 8 C 3.053092 2.503762 3.817653 4.085515 4.639523 9 C 3.676210 3.627473 4.924019 5.326708 5.741623 10 H 4.331093 4.388568 5.794616 6.189778 6.535678 11 H 4.467533 4.236192 5.331923 5.608131 6.264730 12 H 3.193286 3.547796 4.785075 5.383421 5.523826 13 H 3.550553 2.885277 4.232784 4.370862 4.938347 14 H 3.505765 2.185129 2.691520 2.480629 3.698922 15 H 2.826714 2.220737 2.816264 3.176023 3.820231 16 H 2.155737 1.099976 2.148297 2.502406 2.474704 17 H 1.100020 2.208463 3.514274 4.374530 3.766197 18 H 1.097933 2.191667 2.829232 3.845906 3.155776 19 H 1.093855 2.170569 2.765225 3.772797 2.534604 6 7 8 9 10 6 H 0.000000 7 C 2.784090 0.000000 8 C 4.170766 1.457805 0.000000 9 C 5.044005 2.567364 1.464602 0.000000 10 H 6.017983 3.482148 2.138774 1.093304 0.000000 11 H 5.314800 2.890023 2.081724 1.103857 1.796249 12 H 4.753990 2.770455 2.096264 1.100178 1.806879 13 H 4.808134 2.195467 1.092745 2.211130 2.419556 14 H 3.058076 1.104227 2.064666 3.286700 4.127964 15 H 2.636689 1.096140 2.098929 2.637676 3.703454 16 H 3.075034 2.184583 2.706353 3.999734 4.556723 17 H 3.846099 2.864539 2.787233 3.174391 3.602595 18 H 2.660392 2.821968 3.437978 3.756622 4.538079 19 H 3.130202 3.517352 4.045808 4.723994 5.294321 11 12 13 14 15 11 H 0.000000 12 H 1.772923 0.000000 13 H 2.865159 2.972210 0.000000 14 H 3.383232 3.714527 2.466097 0.000000 15 H 2.699266 2.571767 3.074110 1.791081 0.000000 16 H 4.707417 4.114366 2.645557 2.509832 3.105755 17 H 4.134522 2.700662 3.170382 3.865576 3.214590 18 H 4.387616 3.039882 4.180683 3.816205 2.638314 19 H 5.552407 4.225234 4.385608 4.332778 3.825189 16 17 18 19 16 H 0.000000 17 H 2.512185 0.000000 18 H 3.081975 1.776669 0.000000 19 H 2.500696 1.764091 1.768358 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.846775 1.494576 -0.009415 2 6 0 -0.991506 0.008804 0.358303 3 6 0 -2.285216 -0.593314 -0.205728 4 1 0 -2.414982 -1.642791 0.084833 5 1 0 -3.143037 -0.032142 0.179065 6 1 0 -2.307583 -0.538231 -1.301221 7 6 0 0.221084 -0.834305 -0.174570 8 6 0 1.470045 -0.436742 0.463580 9 6 0 2.577050 0.181455 -0.269519 10 1 0 3.362556 0.557034 0.391718 11 1 0 2.995109 -0.584421 -0.945657 12 1 0 2.177061 0.987887 -0.902027 13 1 0 1.570665 -0.593671 1.540306 14 1 0 0.053064 -1.892167 0.093783 15 1 0 0.319977 -0.754155 -1.263294 16 1 0 -1.022757 -0.078163 1.454391 17 1 0 0.043807 1.957830 0.440365 18 1 0 -0.786760 1.635002 -1.096676 19 1 0 -1.715201 2.055152 0.348511 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3814485 1.9431347 1.6570489 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.3525412135 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999882 0.013667 0.001207 -0.006959 Ang= 1.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.161315784 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0105 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 -0.003209908 0.003205761 -0.000570301 2 6 0.008023385 -0.016785064 -0.005369861 3 6 0.001455851 0.003347448 0.003042794 4 1 -0.000649585 -0.000356904 -0.001259352 5 1 -0.000536113 -0.000076708 -0.000775710 6 1 -0.000348794 -0.001001996 -0.000249367 7 6 -0.020875881 0.016891207 0.001113137 8 6 0.011276023 0.006966063 -0.001422874 9 6 -0.005820114 -0.016367393 0.002329075 10 1 0.000702856 0.002908199 0.000045275 11 1 0.001793803 0.002815769 -0.001152759 12 1 0.001251952 0.004878357 0.000497789 13 1 0.000185946 -0.000731160 0.000849474 14 1 0.001814084 -0.004738393 0.000072075 15 1 0.003549372 -0.002676717 -0.000017139 16 1 -0.000922985 0.002954714 0.000804396 17 1 0.001420965 -0.000533000 0.000855186 18 1 0.000213060 -0.000799753 0.000266412 19 1 0.000676083 0.000099570 0.000941750 ------------------------------------------------------------------- Cartesian Forces: Max 0.020875881 RMS 0.005523662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011749974 RMS 0.002296329 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.52D-02 DEPred=-1.35D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5805D-01 Trust test= 1.13D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.00251 0.00260 Eigenvalues --- 0.00263 0.03584 0.04007 0.04510 0.04884 Eigenvalues --- 0.05232 0.05302 0.05364 0.05523 0.05611 Eigenvalues --- 0.06715 0.07304 0.08981 0.12658 0.15694 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16152 0.16302 Eigenvalues --- 0.16933 0.20764 0.22017 0.25464 0.28091 Eigenvalues --- 0.28676 0.28692 0.29942 0.31703 0.32089 Eigenvalues --- 0.32112 0.32134 0.32152 0.32155 0.32168 Eigenvalues --- 0.32176 0.32197 0.32224 0.32241 0.34406 Eigenvalues --- 0.34746 RFO step: Lambda=-2.61770942D-03 EMin= 2.29950201D-03 Quartic linear search produced a step of 0.18910. Iteration 1 RMS(Cart)= 0.03157304 RMS(Int)= 0.00082120 Iteration 2 RMS(Cart)= 0.00101242 RMS(Int)= 0.00030500 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00030500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90532 -0.00153 -0.00021 -0.00611 -0.00633 2.89899 R2 2.07874 -0.00160 -0.00498 -0.00260 -0.00758 2.07115 R3 2.07479 -0.00067 -0.00576 0.00131 -0.00445 2.07035 R4 2.06709 -0.00003 -0.00732 0.00465 -0.00267 2.06442 R5 2.89958 0.00025 -0.00136 0.00193 0.00057 2.90015 R6 2.96703 0.01175 0.01113 0.04073 0.05186 3.01889 R7 2.07865 -0.00177 -0.00662 -0.00223 -0.00885 2.06980 R8 2.07239 -0.00125 -0.00634 -0.00045 -0.00679 2.06560 R9 2.06909 0.00004 -0.00685 0.00461 -0.00223 2.06685 R10 2.07323 -0.00092 -0.00611 0.00062 -0.00549 2.06774 R11 2.75485 -0.00939 -0.03202 -0.01768 -0.04970 2.70516 R12 2.08669 0.00024 -0.00377 0.00332 -0.00045 2.08624 R13 2.07140 -0.00087 -0.00655 0.00107 -0.00548 2.06593 R14 2.76770 -0.00399 -0.02838 0.00271 -0.02567 2.74203 R15 2.06499 0.00076 0.00016 0.00248 0.00264 2.06763 R16 2.06605 -0.00142 -0.00720 -0.00051 -0.00772 2.05833 R17 2.08599 0.00189 -0.00341 0.00913 0.00572 2.09171 R18 2.07904 0.00088 -0.00474 0.00631 0.00157 2.08061 A1 1.96644 0.00007 0.00367 -0.00087 0.00277 1.96921 A2 1.94508 0.00031 0.00069 0.00259 0.00322 1.94829 A3 1.92012 -0.00158 -0.00366 -0.01108 -0.01476 1.90536 A4 1.88262 0.00040 0.00019 0.00773 0.00785 1.89047 A5 1.86831 0.00066 -0.00010 0.00316 0.00308 1.87139 A6 1.87747 0.00020 -0.00089 -0.00125 -0.00218 1.87529 A7 1.95054 0.00066 0.00486 0.00227 0.00697 1.95750 A8 1.94450 -0.00020 -0.00008 -0.00611 -0.00610 1.93839 A9 1.89380 0.00051 0.00055 0.01367 0.01401 1.90781 A10 1.89198 -0.00085 -0.00603 -0.00593 -0.01193 1.88005 A11 1.88737 0.00051 0.00050 0.01267 0.01287 1.90024 A12 1.89408 -0.00063 0.00020 -0.01663 -0.01635 1.87772 A13 1.95833 -0.00061 0.00311 -0.00629 -0.00320 1.95513 A14 1.90737 -0.00122 -0.00639 -0.00488 -0.01130 1.89608 A15 1.94393 0.00024 0.00063 0.00186 0.00246 1.94639 A16 1.88037 0.00081 0.00135 0.00351 0.00485 1.88522 A17 1.88620 0.00063 0.00079 0.00673 0.00749 1.89369 A18 1.88516 0.00022 0.00060 -0.00059 -0.00003 1.88514 A19 1.94621 -0.00114 -0.00101 -0.00621 -0.00734 1.93887 A20 1.89066 -0.00358 -0.00586 -0.04996 -0.05629 1.83437 A21 1.94713 -0.00200 0.00448 -0.02301 -0.01880 1.92833 A22 1.86005 0.00162 -0.00452 0.01546 0.00985 1.86990 A23 1.91511 0.00371 0.00079 0.05265 0.05327 1.96838 A24 1.90197 0.00151 0.00603 0.01173 0.01624 1.91822 A25 2.14547 0.00646 0.00720 0.02909 0.03623 2.18170 A26 2.06128 -0.00408 -0.00424 -0.02001 -0.02431 2.03697 A27 2.07627 -0.00238 -0.00299 -0.00871 -0.01176 2.06451 A28 1.96635 0.00379 0.00767 0.02966 0.03669 2.00304 A29 1.87548 -0.00007 -0.00752 -0.00216 -0.00981 1.86567 A30 1.89902 0.00236 -0.00400 0.02072 0.01586 1.91489 A31 1.91421 -0.00142 0.00252 -0.01155 -0.00898 1.90523 A32 1.93598 -0.00059 0.00723 0.00480 0.01088 1.94685 A33 1.86932 -0.00446 -0.00650 -0.04545 -0.05231 1.81701 D1 3.07858 0.00022 0.00027 -0.00953 -0.00923 3.06935 D2 -1.08508 -0.00055 -0.00409 -0.01988 -0.02399 -1.10906 D3 0.99906 -0.00113 -0.00353 -0.03536 -0.03896 0.96010 D4 -1.08548 0.00102 0.00356 0.00178 0.00539 -1.08008 D5 1.03405 0.00024 -0.00080 -0.00858 -0.00936 1.02469 D6 3.11819 -0.00033 -0.00024 -0.02405 -0.02434 3.09385 D7 0.99542 0.00043 0.00046 -0.00539 -0.00487 0.99055 D8 3.11494 -0.00035 -0.00390 -0.01574 -0.01962 3.09532 D9 -1.08410 -0.00092 -0.00335 -0.03122 -0.03460 -1.11870 D10 -3.10304 -0.00030 -0.00005 -0.00206 -0.00217 -3.10521 D11 -1.01851 -0.00048 -0.00059 -0.00490 -0.00556 -1.02408 D12 1.06297 -0.00085 -0.00365 -0.00762 -0.01134 1.05164 D13 1.03053 0.00012 0.00095 0.00828 0.00923 1.03976 D14 3.11506 -0.00007 0.00040 0.00544 0.00583 3.12089 D15 -1.08664 -0.00044 -0.00266 0.00271 0.00006 -1.08658 D16 -1.01972 0.00105 0.00376 0.02430 0.02813 -0.99159 D17 1.06481 0.00087 0.00322 0.02146 0.02473 1.08954 D18 -3.13689 0.00049 0.00016 0.01873 0.01896 -3.11793 D19 1.12513 0.00109 0.00315 0.02937 0.03220 1.15734 D20 -3.11654 0.00023 -0.00683 0.01413 0.00730 -3.10924 D21 -1.02307 -0.00144 -0.00036 -0.01772 -0.01783 -1.04090 D22 -3.00479 0.00121 0.00506 0.02414 0.02889 -2.97590 D23 -0.96329 0.00034 -0.00492 0.00889 0.00398 -0.95930 D24 1.13019 -0.00133 0.00155 -0.02296 -0.02114 1.10904 D25 -0.95884 0.00100 0.00239 0.02684 0.02896 -0.92988 D26 1.08267 0.00013 -0.00759 0.01160 0.00406 1.08673 D27 -3.10704 -0.00153 -0.00112 -0.02025 -0.02107 -3.12811 D28 -2.00379 -0.00108 -0.00724 0.01024 0.00289 -2.00090 D29 1.11817 -0.00111 -0.00926 0.03243 0.02299 1.14116 D30 2.21940 0.00288 0.00340 0.06454 0.06839 2.28779 D31 -0.94182 0.00286 0.00137 0.08673 0.08849 -0.85333 D32 0.16257 -0.00178 -0.00165 0.01424 0.01234 0.17490 D33 -2.99866 -0.00180 -0.00368 0.03642 0.03243 -2.96622 D34 2.98055 0.00081 0.00079 -0.00501 -0.00374 2.97681 D35 -1.19222 0.00133 0.00377 -0.00258 0.00105 -1.19118 D36 0.82616 -0.00274 -0.01065 -0.04647 -0.05736 0.76880 D37 -0.14125 0.00085 0.00284 -0.02726 -0.02400 -0.16526 D38 1.96916 0.00136 0.00582 -0.02484 -0.01922 1.94994 D39 -2.29564 -0.00270 -0.00860 -0.06872 -0.07763 -2.37326 Item Value Threshold Converged? Maximum Force 0.011750 0.000450 NO RMS Force 0.002296 0.000300 NO Maximum Displacement 0.097913 0.001800 NO RMS Displacement 0.031649 0.001200 NO Predicted change in Energy=-2.058342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011572 -0.017346 -0.042743 2 6 0 -0.018564 -0.005167 1.490991 3 6 0 1.391087 0.013783 2.097466 4 1 0 1.367646 -0.014425 3.189920 5 1 0 1.933896 -0.869047 1.747868 6 1 0 1.950591 0.900675 1.784975 7 6 0 -0.801173 1.274890 2.039687 8 6 0 -2.189823 1.215560 1.697138 9 6 0 -2.866503 2.136124 0.802639 10 1 0 -3.880966 1.846452 0.531792 11 1 0 -2.892900 3.118568 1.311855 12 1 0 -2.244732 2.312486 -0.088721 13 1 0 -2.774480 0.410085 2.151596 14 1 0 -0.734035 1.203542 3.139322 15 1 0 -0.319366 2.194167 1.696222 16 1 0 -0.546810 -0.894985 1.849938 17 1 0 -0.986635 -0.103803 -0.486972 18 1 0 0.490402 0.882484 -0.444395 19 1 0 0.592764 -0.877393 -0.383286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534079 0.000000 3 C 2.546473 1.534695 0.000000 4 H 3.505575 2.192721 1.093069 0.000000 5 H 2.761704 2.150436 1.093732 1.769331 0.000000 6 H 2.818352 2.187361 1.094199 1.775135 1.770189 7 C 2.582043 1.597526 2.529769 2.772930 3.487438 8 C 3.064863 2.499407 3.798348 4.049302 4.620954 9 C 3.692617 3.629010 4.930313 5.315260 5.741806 10 H 4.353813 4.389385 5.796944 6.170611 6.531875 11 H 4.483843 4.248719 5.348777 5.612043 6.276076 12 H 3.243630 3.580898 4.825207 5.404931 5.563824 13 H 3.572102 2.864246 4.184726 4.291333 4.895710 14 H 3.488845 2.165611 2.648987 2.429622 3.653713 15 H 2.832721 2.229276 2.800128 3.155158 3.803043 16 H 2.159695 1.095290 2.154663 2.497214 2.482940 17 H 1.096008 2.204366 3.513789 4.366940 3.756276 18 H 1.095580 2.189221 2.833184 3.844769 3.155559 19 H 1.092444 2.155786 2.754205 3.756722 2.518040 6 7 8 9 10 6 H 0.000000 7 C 2.788749 0.000000 8 C 4.153300 1.431506 0.000000 9 C 5.069094 2.556874 1.451021 0.000000 10 H 6.039207 3.476429 2.148492 1.089221 0.000000 11 H 5.348111 2.881703 2.064993 1.106885 1.789708 12 H 4.806733 2.773192 2.096557 1.101011 1.810935 13 H 4.764597 2.157395 1.094142 2.192570 2.431301 14 H 3.022119 1.103990 2.049234 3.298063 4.137115 15 H 2.614135 1.093242 2.110991 2.699957 3.763217 16 H 3.076625 2.192957 2.679037 3.957958 4.513267 17 H 3.846819 2.884302 2.821120 3.195978 3.635729 18 H 2.665065 2.827156 3.446840 3.794143 4.581597 19 H 3.115537 3.527914 4.056033 4.738589 5.317044 11 12 13 14 15 11 H 0.000000 12 H 1.741121 0.000000 13 H 2.838145 2.986433 0.000000 14 H 3.415796 3.732590 2.401790 0.000000 15 H 2.761400 2.628128 3.068860 1.798840 0.000000 16 H 4.679987 4.114511 2.599369 2.470097 3.101325 17 H 4.153709 2.753155 3.228392 3.863026 3.239175 18 H 4.419413 3.106826 4.197831 3.800704 2.637892 19 H 5.566961 4.279424 4.406990 4.301099 3.819792 16 17 18 19 16 H 0.000000 17 H 2.506105 0.000000 18 H 3.082071 1.776574 0.000000 19 H 2.507235 1.761730 1.763910 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.861837 1.500268 -0.016464 2 6 0 -0.992021 0.019066 0.361015 3 6 0 -2.281025 -0.607081 -0.188255 4 1 0 -2.389433 -1.652327 0.112595 5 1 0 -3.135798 -0.050907 0.207072 6 1 0 -2.319044 -0.554436 -1.280525 7 6 0 0.239049 -0.827771 -0.204158 8 6 0 1.462684 -0.445970 0.433146 9 6 0 2.584093 0.190857 -0.231952 10 1 0 3.363920 0.554687 0.435806 11 1 0 3.017012 -0.558856 -0.921667 12 1 0 2.217471 0.987641 -0.897495 13 1 0 1.546122 -0.656344 1.503626 14 1 0 0.030243 -1.870888 0.090973 15 1 0 0.287596 -0.751807 -1.293677 16 1 0 -0.987657 -0.078404 1.451951 17 1 0 0.018027 1.977184 0.430327 18 1 0 -0.813705 1.637544 -1.102344 19 1 0 -1.740408 2.040704 0.343361 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3907744 1.9434265 1.6516985 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.5404263434 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002053 0.000189 -0.001519 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.163637701 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0102 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 -0.001554747 0.001422014 0.001249369 2 6 0.005722196 -0.008384595 -0.005020434 3 6 -0.001496697 0.001463051 0.000631566 4 1 -0.000038622 -0.000360603 0.000855972 5 1 0.000436706 -0.000804857 -0.000513633 6 1 0.000360358 0.000457803 -0.000514332 7 6 -0.003515643 0.010336651 0.005971312 8 6 -0.001538206 -0.000860955 0.002451956 9 6 -0.000753582 -0.002707985 -0.003519624 10 1 -0.000830308 -0.000201365 0.000205505 11 1 0.000266978 0.001456376 0.000283850 12 1 0.000219452 0.002242823 -0.000252234 13 1 0.000086553 -0.000237890 -0.000236187 14 1 0.001049461 -0.002390569 -0.000716486 15 1 0.001404042 -0.000768349 -0.001380593 16 1 -0.000965355 0.000172242 0.000937778 17 1 -0.000345026 -0.000337203 -0.000002352 18 1 0.000448168 0.000420966 -0.000082404 19 1 0.001044273 -0.000917555 -0.000349028 ------------------------------------------------------------------- Cartesian Forces: Max 0.010336651 RMS 0.002479700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008236869 RMS 0.001193285 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-03 DEPred=-2.06D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 8.4853D-01 7.1084D-01 Trust test= 1.13D+00 RLast= 2.37D-01 DXMaxT set to 7.11D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00230 0.00238 0.00251 0.00261 Eigenvalues --- 0.00264 0.03597 0.04176 0.04263 0.04905 Eigenvalues --- 0.05161 0.05265 0.05401 0.05620 0.05691 Eigenvalues --- 0.06071 0.07131 0.08144 0.12617 0.15399 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16157 0.16280 Eigenvalues --- 0.16906 0.20175 0.22115 0.24524 0.28188 Eigenvalues --- 0.28688 0.28719 0.31071 0.31790 0.32101 Eigenvalues --- 0.32128 0.32149 0.32153 0.32167 0.32174 Eigenvalues --- 0.32193 0.32221 0.32230 0.32320 0.34554 Eigenvalues --- 0.41020 RFO step: Lambda=-1.30481059D-03 EMin= 2.18483123D-03 Quartic linear search produced a step of 0.35838. Iteration 1 RMS(Cart)= 0.06469841 RMS(Int)= 0.00422511 Iteration 2 RMS(Cart)= 0.00515258 RMS(Int)= 0.00106168 Iteration 3 RMS(Cart)= 0.00003284 RMS(Int)= 0.00106122 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89899 -0.00083 -0.00227 -0.00331 -0.00558 2.89341 R2 2.07115 0.00034 -0.00272 0.00004 -0.00268 2.06848 R3 2.07035 0.00057 -0.00159 0.00044 -0.00116 2.06919 R4 2.06442 0.00139 -0.00096 0.00297 0.00201 2.06643 R5 2.90015 -0.00049 0.00020 -0.00271 -0.00251 2.89764 R6 3.01889 0.00824 0.01859 0.03717 0.05575 3.07464 R7 2.06980 0.00063 -0.00317 0.00071 -0.00246 2.06734 R8 2.06560 0.00087 -0.00243 0.00156 -0.00087 2.06473 R9 2.06685 0.00103 -0.00080 0.00169 0.00089 2.06775 R10 2.06774 0.00070 -0.00197 0.00090 -0.00106 2.06667 R11 2.70516 0.00274 -0.01781 0.00435 -0.01346 2.69169 R12 2.08624 -0.00050 -0.00016 -0.00335 -0.00351 2.08273 R13 2.06593 0.00041 -0.00196 -0.00044 -0.00240 2.06352 R14 2.74203 0.00304 -0.00920 0.00514 -0.00406 2.73798 R15 2.06763 0.00003 0.00095 -0.00001 0.00093 2.06856 R16 2.05833 0.00078 -0.00277 0.00094 -0.00183 2.05650 R17 2.09171 0.00142 0.00205 0.00393 0.00598 2.09769 R18 2.08061 0.00069 0.00056 0.00084 0.00140 2.08201 A1 1.96921 -0.00008 0.00099 0.00130 0.00229 1.97150 A2 1.94829 -0.00014 0.00115 -0.00118 -0.00005 1.94824 A3 1.90536 -0.00013 -0.00529 -0.00199 -0.00729 1.89807 A4 1.89047 0.00028 0.00281 0.00316 0.00595 1.89642 A5 1.87139 0.00013 0.00110 0.00096 0.00206 1.87345 A6 1.87529 -0.00005 -0.00078 -0.00235 -0.00316 1.87212 A7 1.95750 0.00055 0.00250 0.00619 0.00851 1.96601 A8 1.93839 -0.00010 -0.00219 -0.00282 -0.00494 1.93345 A9 1.90781 0.00017 0.00502 0.00771 0.01254 1.92035 A10 1.88005 -0.00063 -0.00427 -0.00942 -0.01367 1.86638 A11 1.90024 0.00013 0.00461 0.00388 0.00818 1.90842 A12 1.87772 -0.00015 -0.00586 -0.00613 -0.01190 1.86582 A13 1.95513 0.00010 -0.00115 0.00302 0.00186 1.95699 A14 1.89608 -0.00028 -0.00405 -0.00487 -0.00894 1.88714 A15 1.94639 -0.00013 0.00088 -0.00056 0.00030 1.94669 A16 1.88522 0.00004 0.00174 -0.00036 0.00137 1.88659 A17 1.89369 0.00025 0.00269 0.00405 0.00673 1.90042 A18 1.88514 0.00002 -0.00001 -0.00146 -0.00150 1.88364 A19 1.93887 -0.00155 -0.00263 -0.01303 -0.01560 1.92328 A20 1.83437 -0.00146 -0.02017 -0.02016 -0.04052 1.79386 A21 1.92833 -0.00079 -0.00674 -0.01375 -0.02044 1.90788 A22 1.86990 0.00144 0.00353 0.01484 0.01718 1.88708 A23 1.96838 0.00143 0.01909 0.01093 0.02955 1.99793 A24 1.91822 0.00083 0.00582 0.02054 0.02468 1.94289 A25 2.18170 0.00122 0.01299 0.00702 0.01449 2.19619 A26 2.03697 -0.00065 -0.00871 -0.00350 -0.01778 2.01920 A27 2.06451 -0.00057 -0.00421 -0.00344 -0.01326 2.05125 A28 2.00304 -0.00047 0.01315 -0.00191 0.01070 2.01374 A29 1.86567 -0.00022 -0.00352 -0.00788 -0.01133 1.85434 A30 1.91489 0.00212 0.00568 0.01660 0.02172 1.93660 A31 1.90523 -0.00003 -0.00322 -0.00273 -0.00590 1.89932 A32 1.94685 -0.00003 0.00390 0.00851 0.01149 1.95834 A33 1.81701 -0.00151 -0.01875 -0.01497 -0.03364 1.78337 D1 3.06935 0.00022 -0.00331 -0.01573 -0.01899 3.05036 D2 -1.10906 -0.00028 -0.00860 -0.02551 -0.03412 -1.14318 D3 0.96010 -0.00042 -0.01396 -0.02993 -0.04395 0.91614 D4 -1.08008 0.00042 0.00193 -0.01151 -0.00952 -1.08961 D5 1.02469 -0.00008 -0.00336 -0.02129 -0.02465 1.00004 D6 3.09385 -0.00022 -0.00872 -0.02571 -0.03449 3.05936 D7 0.99055 0.00020 -0.00174 -0.01641 -0.01809 0.97246 D8 3.09532 -0.00030 -0.00703 -0.02620 -0.03322 3.06210 D9 -1.11870 -0.00044 -0.01240 -0.03061 -0.04306 -1.16176 D10 -3.10521 -0.00013 -0.00078 0.00402 0.00319 -3.10202 D11 -1.02408 -0.00020 -0.00199 0.00225 0.00021 -1.02387 D12 1.05164 -0.00043 -0.00406 -0.00299 -0.00710 1.04454 D13 1.03976 0.00008 0.00331 0.01007 0.01337 1.05313 D14 3.12089 0.00000 0.00209 0.00831 0.01039 3.13128 D15 -1.08658 -0.00022 0.00002 0.00307 0.00308 -1.08350 D16 -0.99159 0.00053 0.01008 0.02036 0.03050 -0.96109 D17 1.08954 0.00046 0.00886 0.01859 0.02752 1.11706 D18 -3.11793 0.00023 0.00680 0.01335 0.02021 -3.09772 D19 1.15734 -0.00009 0.01154 -0.01101 0.00031 1.15765 D20 -3.10924 0.00005 0.00262 -0.01108 -0.00845 -3.11769 D21 -1.04090 -0.00021 -0.00639 -0.00531 -0.01156 -1.05246 D22 -2.97590 0.00011 0.01035 -0.01139 -0.00125 -2.97716 D23 -0.95930 0.00025 0.00143 -0.01146 -0.01001 -0.96931 D24 1.10904 -0.00000 -0.00758 -0.00570 -0.01312 1.09592 D25 -0.92988 -0.00014 0.01038 -0.01495 -0.00474 -0.93462 D26 1.08673 -0.00001 0.00145 -0.01503 -0.01350 1.07323 D27 -3.12811 -0.00026 -0.00755 -0.00926 -0.01661 3.13846 D28 -2.00090 0.00019 0.00104 0.12316 0.12389 -1.87702 D29 1.14116 -0.00039 0.00824 -0.08531 -0.07690 1.06426 D30 2.28779 0.00190 0.02451 0.14544 0.17030 2.45809 D31 -0.85333 0.00132 0.03171 -0.06303 -0.03048 -0.88382 D32 0.17490 -0.00099 0.00442 0.10312 0.10678 0.28169 D33 -2.96622 -0.00156 0.01162 -0.10534 -0.09401 -3.06023 D34 2.97681 0.00004 -0.00134 -0.18378 -0.18471 2.79210 D35 -1.19118 -0.00046 0.00037 -0.19415 -0.19369 -1.38487 D36 0.76880 -0.00133 -0.02056 -0.20772 -0.22857 0.54024 D37 -0.16526 0.00062 -0.00860 0.02770 0.01938 -0.14588 D38 1.94994 0.00012 -0.00689 0.01733 0.01039 1.96033 D39 -2.37326 -0.00074 -0.02782 0.00376 -0.02448 -2.39775 Item Value Threshold Converged? Maximum Force 0.008237 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.245764 0.001800 NO RMS Displacement 0.066271 0.001200 NO Predicted change in Energy=-9.712517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033476 0.005559 -0.033560 2 6 0 -0.030877 -0.000825 1.497553 3 6 0 1.385283 0.000184 2.085516 4 1 0 1.377681 -0.044435 3.177184 5 1 0 1.909206 -0.885206 1.712857 6 1 0 1.949856 0.882517 1.771215 7 6 0 -0.787455 1.315905 2.081536 8 6 0 -2.173502 1.271347 1.756337 9 6 0 -2.840474 2.097733 0.770704 10 1 0 -3.793988 1.716399 0.410583 11 1 0 -3.008177 3.082999 1.253760 12 1 0 -2.157269 2.356472 -0.054006 13 1 0 -2.728959 0.419758 2.161910 14 1 0 -0.687012 1.191260 3.171981 15 1 0 -0.270151 2.213026 1.735171 16 1 0 -0.577061 -0.872682 1.869517 17 1 0 -1.037667 -0.086940 -0.459205 18 1 0 0.434747 0.910692 -0.434128 19 1 0 0.551264 -0.847114 -0.389633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531128 0.000000 3 C 2.550175 1.533366 0.000000 4 H 3.507527 2.192510 1.092606 0.000000 5 H 2.759973 2.142990 1.094205 1.770218 0.000000 6 H 2.821325 2.185975 1.093636 1.778587 1.769153 7 C 2.599831 1.627029 2.540065 2.781867 3.500399 8 C 3.063602 2.505241 3.793305 4.044872 4.617479 9 C 3.592112 3.581353 4.897496 5.307811 5.687270 10 H 4.155200 4.276841 5.707509 6.123789 6.402398 11 H 4.469527 4.293451 5.431212 5.719804 6.335462 12 H 3.168234 3.533515 4.762282 5.357315 5.492404 13 H 3.501039 2.810322 4.136287 4.255672 4.839127 14 H 3.479725 2.157612 2.625543 2.406227 3.630579 15 H 2.838545 2.239386 2.785655 3.144977 3.788025 16 H 2.165293 1.093988 2.158552 2.493392 2.491230 17 H 1.094590 2.202259 3.514809 4.365666 3.746884 18 H 1.094967 2.186106 2.842736 3.852657 3.163672 19 H 1.093508 2.148619 2.745881 3.748259 2.503182 6 7 8 9 10 6 H 0.000000 7 C 2.788727 0.000000 8 C 4.141677 1.424382 0.000000 9 C 5.042324 2.558207 1.448874 0.000000 10 H 5.961412 3.462907 2.152929 1.088253 0.000000 11 H 5.449034 2.956254 2.057024 1.110052 1.787748 12 H 4.729953 2.742209 2.110711 1.101753 1.817797 13 H 4.717849 2.139855 1.094636 2.182542 2.425431 14 H 3.001756 1.102132 2.054291 3.350406 4.189796 15 H 2.588433 1.091970 2.123665 2.747735 3.797184 16 H 3.078262 2.208875 2.675498 3.892787 4.379549 17 H 3.852261 2.913065 2.836140 3.087975 3.406740 18 H 2.675797 2.826047 3.425080 3.686158 4.386902 19 H 3.101121 3.546477 4.064162 4.639223 5.108147 11 12 13 14 15 11 H 0.000000 12 H 1.721086 0.000000 13 H 2.827641 2.997995 0.000000 14 H 3.556129 3.731805 2.405204 0.000000 15 H 2.912970 2.604410 3.073053 1.811685 0.000000 16 H 4.683683 4.077307 2.527164 2.443022 3.103842 17 H 4.106784 2.718080 3.160294 3.865523 3.270201 18 H 4.406996 2.992210 4.121828 3.786963 2.626560 19 H 5.551229 4.208534 4.344559 4.286419 3.814967 16 17 18 19 16 H 0.000000 17 H 2.500499 0.000000 18 H 3.083984 1.778736 0.000000 19 H 2.525377 1.762783 1.762225 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.803301 1.502363 -0.015329 2 6 0 -0.984019 0.030557 0.366089 3 6 0 -2.288730 -0.564199 -0.177240 4 1 0 -2.428230 -1.602532 0.132907 5 1 0 -3.121967 0.023792 0.219329 6 1 0 -2.329643 -0.512277 -1.268877 7 6 0 0.231998 -0.872999 -0.227305 8 6 0 1.459721 -0.519924 0.402694 9 6 0 2.545768 0.218139 -0.209682 10 1 0 3.240438 0.687344 0.484273 11 1 0 3.102148 -0.510367 -0.835729 12 1 0 2.165245 0.927864 -0.961581 13 1 0 1.496724 -0.668199 1.486609 14 1 0 -0.039581 -1.890652 0.097228 15 1 0 0.243055 -0.793271 -1.316305 16 1 0 -0.960838 -0.080070 1.454222 17 1 0 0.079529 1.957372 0.444786 18 1 0 -0.739351 1.633076 -1.100584 19 1 0 -1.676152 2.064295 0.328364 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3087250 1.9789375 1.6682801 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.8176828567 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.001934 0.000095 0.005419 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.163362526 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0102 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 -0.000100086 -0.000193265 0.001756168 2 6 0.001063950 -0.003685258 -0.005284460 3 6 -0.002020172 0.001307452 -0.000091927 4 1 0.000125878 -0.000118060 0.000874232 5 1 0.000477511 -0.000884683 -0.000300246 6 1 0.000595389 0.000635580 -0.000192801 7 6 0.000648079 0.008788618 0.012634243 8 6 0.002098410 -0.017362639 -0.014719769 9 6 0.002312389 0.007949164 -0.000725645 10 1 -0.001673880 -0.000824629 0.000974069 11 1 -0.002397496 0.000674171 0.000551874 12 1 -0.000194983 -0.000825492 0.000659056 13 1 -0.002583128 0.004795252 0.005925979 14 1 0.001775567 0.000089259 -0.000887216 15 1 0.000138664 0.000363828 -0.000566447 16 1 -0.000735655 -0.000502239 0.000581115 17 1 -0.000491085 -0.000233469 -0.000223050 18 1 0.000403995 0.000736533 -0.000323718 19 1 0.000556653 -0.000710124 -0.000641458 ------------------------------------------------------------------- Cartesian Forces: Max 0.017362639 RMS 0.004120874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004375217 RMS 0.001397541 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.75D-04 DEPred=-9.71D-04 R=-2.83D-01 Trust test=-2.83D-01 RLast= 4.69D-01 DXMaxT set to 3.55D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00230 0.00251 0.00260 0.00262 Eigenvalues --- 0.01795 0.02850 0.03838 0.04410 0.04583 Eigenvalues --- 0.05158 0.05208 0.05331 0.05677 0.05756 Eigenvalues --- 0.05973 0.07034 0.08038 0.12501 0.14939 Eigenvalues --- 0.15765 0.15884 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.16149 0.16345 Eigenvalues --- 0.17080 0.19316 0.22724 0.23788 0.28206 Eigenvalues --- 0.28692 0.28732 0.30583 0.31773 0.32094 Eigenvalues --- 0.32129 0.32148 0.32154 0.32168 0.32174 Eigenvalues --- 0.32196 0.32221 0.32247 0.32415 0.34558 Eigenvalues --- 0.35198 RFO step: Lambda=-2.27585173D-03 EMin= 1.61768120D-03 Quartic linear search produced a step of -0.57186. Iteration 1 RMS(Cart)= 0.03874729 RMS(Int)= 0.00208212 Iteration 2 RMS(Cart)= 0.00285799 RMS(Int)= 0.00055152 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00055149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89341 -0.00057 0.00319 -0.01029 -0.00710 2.88631 R2 2.06848 0.00056 0.00153 -0.00280 -0.00126 2.06721 R3 2.06919 0.00090 0.00066 -0.00029 0.00037 2.06956 R4 2.06643 0.00106 -0.00115 0.00579 0.00464 2.07107 R5 2.89764 -0.00065 0.00144 -0.00633 -0.00490 2.89275 R6 3.07464 0.00428 -0.03188 0.10526 0.07337 3.14801 R7 2.06734 0.00096 0.00141 -0.00155 -0.00014 2.06720 R8 2.06473 0.00088 0.00050 0.00097 0.00147 2.06620 R9 2.06775 0.00105 -0.00051 0.00335 0.00284 2.07059 R10 2.06667 0.00088 0.00061 0.00018 0.00079 2.06747 R11 2.69169 0.00422 0.00770 -0.00837 -0.00067 2.69102 R12 2.08273 -0.00073 0.00201 -0.00824 -0.00624 2.07649 R13 2.06352 0.00054 0.00137 -0.00302 -0.00164 2.06188 R14 2.73798 0.00388 0.00232 0.00316 0.00548 2.74345 R15 2.06856 -0.00022 -0.00053 0.00085 0.00032 2.06888 R16 2.05650 0.00143 0.00105 -0.00010 0.00095 2.05745 R17 2.09769 0.00120 -0.00342 0.01177 0.00834 2.10604 R18 2.08201 -0.00081 -0.00080 0.00112 0.00031 2.08233 A1 1.97150 -0.00006 -0.00131 0.00383 0.00253 1.97403 A2 1.94824 -0.00007 0.00003 -0.00122 -0.00120 1.94704 A3 1.89807 0.00044 0.00417 -0.00944 -0.00527 1.89280 A4 1.89642 0.00006 -0.00340 0.00973 0.00633 1.90275 A5 1.87345 -0.00021 -0.00118 0.00273 0.00156 1.87501 A6 1.87212 -0.00019 0.00181 -0.00611 -0.00432 1.86781 A7 1.96601 0.00023 -0.00487 0.01609 0.01112 1.97713 A8 1.93345 0.00108 0.00283 -0.00584 -0.00295 1.93050 A9 1.92035 -0.00028 -0.00717 0.02178 0.01453 1.93488 A10 1.86638 -0.00139 0.00782 -0.02846 -0.02064 1.84575 A11 1.90842 0.00039 -0.00468 0.01307 0.00816 1.91658 A12 1.86582 -0.00006 0.00681 -0.01963 -0.01281 1.85301 A13 1.95699 0.00014 -0.00107 0.00533 0.00426 1.96125 A14 1.88714 -0.00009 0.00511 -0.01553 -0.01042 1.87672 A15 1.94669 0.00023 -0.00017 0.00058 0.00038 1.94708 A16 1.88659 -0.00010 -0.00078 0.00089 0.00012 1.88671 A17 1.90042 -0.00014 -0.00385 0.01123 0.00737 1.90778 A18 1.88364 -0.00007 0.00086 -0.00307 -0.00223 1.88141 A19 1.92328 -0.00438 0.00892 -0.03860 -0.02966 1.89362 A20 1.79386 0.00059 0.02317 -0.06401 -0.04053 1.75333 A21 1.90788 0.00107 0.01169 -0.03884 -0.02706 1.88083 A22 1.88708 0.00246 -0.00982 0.04225 0.03159 1.91866 A23 1.99793 0.00085 -0.01690 0.04183 0.02396 2.02190 A24 1.94289 -0.00071 -0.01411 0.04616 0.03102 1.97391 A25 2.19619 -0.00066 -0.00829 0.03023 0.01917 2.21536 A26 2.01920 0.00120 0.01017 -0.00888 -0.00149 2.01771 A27 2.05125 0.00017 0.00759 -0.00595 -0.00114 2.05011 A28 2.01374 -0.00202 -0.00612 0.00461 -0.00166 2.01207 A29 1.85434 0.00149 0.00648 -0.01711 -0.01065 1.84370 A30 1.93660 -0.00010 -0.01242 0.04030 0.02780 1.96441 A31 1.89932 -0.00106 0.00337 -0.01433 -0.01105 1.88827 A32 1.95834 0.00116 -0.00657 0.02293 0.01619 1.97453 A33 1.78337 0.00088 0.01924 -0.04751 -0.02819 1.75519 D1 3.05036 0.00040 0.01086 -0.01828 -0.00739 3.04297 D2 -1.14318 -0.00047 0.01951 -0.04783 -0.02833 -1.17151 D3 0.91614 -0.00006 0.02514 -0.06205 -0.03694 0.87920 D4 -1.08961 0.00039 0.00544 -0.00354 0.00194 -1.08767 D5 1.00004 -0.00048 0.01410 -0.03308 -0.01900 0.98104 D6 3.05936 -0.00007 0.01972 -0.04731 -0.02761 3.03175 D7 0.97246 0.00040 0.01035 -0.01775 -0.00736 0.96510 D8 3.06210 -0.00047 0.01900 -0.04729 -0.02830 3.03380 D9 -1.16176 -0.00006 0.02462 -0.06152 -0.03691 -1.19868 D10 -3.10202 0.00022 -0.00182 -0.00100 -0.00284 -3.10486 D11 -1.02387 0.00012 -0.00012 -0.00674 -0.00690 -1.03077 D12 1.04454 0.00012 0.00406 -0.01990 -0.01587 1.02867 D13 1.05313 -0.00033 -0.00765 0.01573 0.00809 1.06122 D14 3.13128 -0.00042 -0.00594 0.00998 0.00404 3.13531 D15 -1.08350 -0.00043 -0.00176 -0.00317 -0.00493 -1.08843 D16 -0.96109 0.00029 -0.01744 0.04736 0.02996 -0.93114 D17 1.11706 0.00020 -0.01574 0.04161 0.02590 1.14296 D18 -3.09772 0.00019 -0.01156 0.02846 0.01693 -3.08079 D19 1.15765 -0.00076 -0.00018 -0.00726 -0.00743 1.15022 D20 -3.11769 0.00051 0.00483 -0.00791 -0.00300 -3.12069 D21 -1.05246 0.00048 0.00661 -0.00549 0.00096 -1.05150 D22 -2.97716 -0.00072 0.00072 -0.00955 -0.00882 -2.98598 D23 -0.96931 0.00055 0.00572 -0.01020 -0.00439 -0.97370 D24 1.09592 0.00053 0.00750 -0.00778 -0.00043 1.09549 D25 -0.93462 -0.00100 0.00271 -0.01831 -0.01552 -0.95013 D26 1.07323 0.00028 0.00772 -0.01895 -0.01108 1.06214 D27 3.13846 0.00025 0.00950 -0.01653 -0.00713 3.13133 D28 -1.87702 -0.00139 -0.07085 0.00850 -0.06235 -1.93936 D29 1.06426 0.00288 0.04398 0.09953 0.14340 1.20766 D30 2.45809 -0.00120 -0.09739 0.08080 -0.01598 2.44211 D31 -0.88382 0.00307 0.01743 0.17183 0.18977 -0.69405 D32 0.28169 -0.00280 -0.06106 -0.04246 -0.10397 0.17772 D33 -3.06023 0.00147 0.05376 0.04857 0.10178 -2.95845 D34 2.79210 0.00242 0.10563 -0.05681 0.04888 2.84099 D35 -1.38487 0.00090 0.11076 -0.08452 0.02637 -1.35850 D36 0.54024 0.00265 0.13071 -0.13035 0.00031 0.54054 D37 -0.14588 -0.00203 -0.01108 -0.14913 -0.16024 -0.30612 D38 1.96033 -0.00354 -0.00594 -0.17685 -0.18276 1.77757 D39 -2.39775 -0.00180 0.01400 -0.22268 -0.20882 -2.60657 Item Value Threshold Converged? Maximum Force 0.004375 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.185999 0.001800 NO RMS Displacement 0.038061 0.001200 NO Predicted change in Energy=-1.780629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013437 -0.016210 -0.042666 2 6 0 -0.018006 -0.023752 1.484677 3 6 0 1.386075 -0.001079 2.094036 4 1 0 1.366385 -0.043908 3.186406 5 1 0 1.918896 -0.885871 1.728217 6 1 0 1.947819 0.882501 1.776725 7 6 0 -0.789330 1.329447 2.075435 8 6 0 -2.164913 1.259352 1.713893 9 6 0 -2.861063 2.106667 0.762537 10 1 0 -3.815631 1.721201 0.408136 11 1 0 -3.050150 3.066130 1.297059 12 1 0 -2.205564 2.454898 -0.051884 13 1 0 -2.747790 0.482128 2.218643 14 1 0 -0.677380 1.166892 3.156394 15 1 0 -0.247036 2.205314 1.715887 16 1 0 -0.574834 -0.883647 1.868304 17 1 0 -1.011471 -0.131415 -0.475472 18 1 0 0.444386 0.896231 -0.439194 19 1 0 0.595013 -0.858230 -0.391845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527369 0.000000 3 C 2.554282 1.530775 0.000000 4 H 3.511635 2.193815 1.093387 0.000000 5 H 2.761566 2.134045 1.095709 1.772142 0.000000 6 H 2.822125 2.184274 1.094055 1.784237 1.769274 7 C 2.626624 1.665857 2.550104 2.787018 3.516060 8 C 3.056372 2.511594 3.787177 4.041886 4.612991 9 C 3.641968 3.625347 4.924800 5.326484 5.721523 10 H 4.204581 4.315757 5.732909 6.139029 6.436166 11 H 4.529604 4.333182 5.451883 5.722565 6.363617 12 H 3.303313 3.645564 4.851460 5.430412 5.598273 13 H 3.583092 2.871645 4.163875 4.259074 4.887729 14 H 3.474843 2.155700 2.598193 2.375692 3.604743 15 H 2.842929 2.252698 2.770960 3.134415 3.774499 16 H 2.172423 1.093914 2.162185 2.492165 2.497663 17 H 1.093922 2.200170 3.516757 4.367059 3.743327 18 H 1.095164 2.182076 2.847665 3.857320 3.169816 19 H 1.095963 2.143241 2.745922 3.749935 2.499618 6 7 8 9 10 6 H 0.000000 7 C 2.789439 0.000000 8 C 4.130439 1.424027 0.000000 9 C 5.064829 2.572906 1.451773 0.000000 10 H 5.982792 3.477334 2.154803 1.088753 0.000000 11 H 5.475217 2.955206 2.054712 1.114467 1.784651 12 H 4.802794 2.792462 2.132827 1.101919 1.828181 13 H 4.733321 2.138696 1.094804 2.184537 2.439984 14 H 2.979267 1.098832 2.074153 3.373752 4.208182 15 H 2.563381 1.091101 2.138481 2.784195 3.831377 16 H 3.080819 2.233091 2.672946 3.923206 4.406823 17 H 3.854583 2.947980 2.838658 3.156369 3.475092 18 H 2.677834 2.834270 3.402364 3.719584 4.421119 19 H 3.092398 3.576283 4.066384 4.697624 5.171771 11 12 13 14 15 11 H 0.000000 12 H 1.704869 0.000000 13 H 2.760037 3.056326 0.000000 14 H 3.562902 3.779862 2.373790 0.000000 15 H 2.962072 2.650120 3.078296 1.827178 0.000000 16 H 4.696195 4.182378 2.590332 2.423717 3.110043 17 H 4.185973 2.879983 3.263357 3.871391 3.293435 18 H 4.464843 3.098659 4.174394 3.776224 2.614600 19 H 5.616068 4.351508 4.448094 4.279031 3.812727 16 17 18 19 16 H 0.000000 17 H 2.499958 0.000000 18 H 3.087284 1.782384 0.000000 19 H 2.545086 1.765232 1.761552 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.829333 1.507625 -0.019696 2 6 0 -1.002990 0.041791 0.372772 3 6 0 -2.287114 -0.583861 -0.177554 4 1 0 -2.414751 -1.621551 0.142450 5 1 0 -3.130413 -0.001773 0.210520 6 1 0 -2.321842 -0.535313 -1.269980 7 6 0 0.245156 -0.879558 -0.234128 8 6 0 1.453657 -0.479744 0.404249 9 6 0 2.571828 0.218409 -0.203963 10 1 0 3.262379 0.687960 0.494640 11 1 0 3.131341 -0.554617 -0.779647 12 1 0 2.257829 0.889702 -1.019436 13 1 0 1.535949 -0.737185 1.465168 14 1 0 -0.052898 -1.876525 0.118934 15 1 0 0.228556 -0.787827 -1.321240 16 1 0 -0.968869 -0.077126 1.459667 17 1 0 0.036365 1.979270 0.454416 18 1 0 -0.750635 1.626873 -1.105501 19 1 0 -1.720233 2.060142 0.299926 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2788152 1.9528708 1.6486610 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.8528032778 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.001092 0.001185 0.003342 Ang= 0.43 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.002853 0.001108 -0.002061 Ang= 0.42 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.164800533 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0104 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 0.002168123 -0.001760718 0.001201675 2 6 -0.001439663 0.002083336 -0.002157885 3 6 -0.001244417 -0.000515659 -0.001542609 4 1 0.000193189 0.000171812 0.000095104 5 1 0.000696579 -0.000384290 0.000360842 6 1 0.000457243 0.000375126 0.000368666 7 6 0.000982301 -0.003200548 0.002398564 8 6 -0.000375257 -0.001600867 0.004468055 9 6 0.006411402 0.007855396 -0.004394673 10 1 -0.000862269 -0.000873716 -0.000297011 11 1 -0.002571633 -0.002971955 0.002718294 12 1 -0.000986688 -0.003869208 -0.000289308 13 1 -0.000444550 0.000846840 -0.000833769 14 1 -0.000300853 0.002395728 -0.000827607 15 1 -0.001024933 0.000845087 -0.000121342 16 1 -0.000404768 -0.000313121 -0.000042594 17 1 -0.000700227 0.000184508 -0.000217172 18 1 -0.000165722 0.000604405 -0.000438812 19 1 -0.000387857 0.000127846 -0.000448419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007855396 RMS 0.002050840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004527828 RMS 0.001099812 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -1.16D-03 DEPred=-1.78D-03 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 5.9774D-01 1.7745D+00 Trust test= 6.53D-01 RLast= 5.91D-01 DXMaxT set to 5.98D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00233 0.00251 0.00261 0.00265 Eigenvalues --- 0.02169 0.02923 0.03873 0.04319 0.05075 Eigenvalues --- 0.05166 0.05248 0.05430 0.05724 0.05830 Eigenvalues --- 0.05916 0.07307 0.08576 0.12227 0.15024 Eigenvalues --- 0.15638 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16060 0.16299 0.16792 Eigenvalues --- 0.17038 0.18894 0.22691 0.23686 0.28322 Eigenvalues --- 0.28688 0.28729 0.30492 0.31751 0.32079 Eigenvalues --- 0.32132 0.32146 0.32159 0.32173 0.32177 Eigenvalues --- 0.32198 0.32219 0.32243 0.32369 0.34450 Eigenvalues --- 0.35031 RFO step: Lambda=-8.86727808D-04 EMin= 1.63326993D-03 Quartic linear search produced a step of -0.16680. Iteration 1 RMS(Cart)= 0.05954404 RMS(Int)= 0.00154101 Iteration 2 RMS(Cart)= 0.00248836 RMS(Int)= 0.00018159 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00018156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88631 -0.00010 0.00212 -0.00337 -0.00125 2.88505 R2 2.06721 0.00071 0.00066 0.00060 0.00126 2.06847 R3 2.06956 0.00059 0.00013 0.00134 0.00147 2.07103 R4 2.07107 -0.00017 -0.00111 0.00135 0.00024 2.07131 R5 2.89275 -0.00020 0.00124 -0.00207 -0.00084 2.89191 R6 3.14801 0.00015 -0.02154 0.03043 0.00889 3.15690 R7 2.06720 0.00044 0.00043 0.00039 0.00082 2.06802 R8 2.06620 0.00008 -0.00010 0.00034 0.00024 2.06644 R9 2.07059 0.00053 -0.00062 0.00233 0.00171 2.07230 R10 2.06747 0.00043 0.00005 0.00101 0.00106 2.06852 R11 2.69102 -0.00145 0.00236 -0.00739 -0.00503 2.68599 R12 2.07649 -0.00120 0.00163 -0.00465 -0.00302 2.07347 R13 2.06188 0.00021 0.00067 -0.00030 0.00038 2.06226 R14 2.74345 0.00061 -0.00024 0.00232 0.00209 2.74554 R15 2.06888 -0.00075 -0.00021 -0.00117 -0.00137 2.06751 R16 2.05745 0.00116 0.00015 0.00255 0.00270 2.06015 R17 2.10604 -0.00082 -0.00239 0.00194 -0.00045 2.10559 R18 2.08233 -0.00160 -0.00029 -0.00313 -0.00342 2.07891 A1 1.97403 -0.00040 -0.00080 -0.00165 -0.00245 1.97158 A2 1.94704 0.00025 0.00021 0.00092 0.00113 1.94817 A3 1.89280 0.00086 0.00210 0.00160 0.00370 1.89650 A4 1.90275 -0.00025 -0.00205 0.00000 -0.00204 1.90071 A5 1.87501 -0.00025 -0.00060 -0.00014 -0.00075 1.87426 A6 1.86781 -0.00021 0.00125 -0.00072 0.00053 1.86834 A7 1.97713 -0.00058 -0.00327 0.00265 -0.00052 1.97662 A8 1.93050 0.00075 0.00132 0.00268 0.00395 1.93445 A9 1.93488 -0.00012 -0.00451 0.00491 0.00049 1.93537 A10 1.84575 0.00005 0.00572 -0.00745 -0.00174 1.84400 A11 1.91658 0.00029 -0.00273 0.00477 0.00223 1.91882 A12 1.85301 -0.00035 0.00412 -0.00885 -0.00476 1.84825 A13 1.96125 -0.00007 -0.00102 -0.00004 -0.00105 1.96020 A14 1.87672 0.00090 0.00323 -0.00004 0.00319 1.87991 A15 1.94708 0.00047 -0.00011 0.00259 0.00249 1.94956 A16 1.88671 -0.00046 -0.00025 -0.00170 -0.00195 1.88476 A17 1.90778 -0.00047 -0.00235 -0.00004 -0.00237 1.90541 A18 1.88141 -0.00039 0.00062 -0.00096 -0.00034 1.88108 A19 1.89362 -0.00294 0.00755 -0.02199 -0.01460 1.87902 A20 1.75333 0.00286 0.01352 0.00233 0.01584 1.76916 A21 1.88083 0.00107 0.00792 -0.01282 -0.00520 1.87563 A22 1.91866 0.00052 -0.00813 0.01936 0.01205 1.93071 A23 2.02190 -0.00031 -0.00893 0.00118 -0.00738 2.01452 A24 1.97391 -0.00088 -0.00929 0.00904 0.00071 1.97462 A25 2.21536 -0.00349 -0.00561 -0.00259 -0.00822 2.20714 A26 2.01771 0.00280 0.00321 0.00537 0.00856 2.02627 A27 2.05011 0.00069 0.00240 -0.00273 -0.00035 2.04976 A28 2.01207 -0.00093 -0.00151 -0.00675 -0.00810 2.00397 A29 1.84370 -0.00241 0.00367 -0.01243 -0.00888 1.83481 A30 1.96441 -0.00057 -0.00826 0.01095 0.00288 1.96729 A31 1.88827 0.00005 0.00283 -0.01169 -0.00900 1.87927 A32 1.97453 -0.00007 -0.00462 0.00253 -0.00176 1.97278 A33 1.75519 0.00453 0.01031 0.01800 0.02822 1.78340 D1 3.04297 0.00006 0.00440 -0.00611 -0.00174 3.04123 D2 -1.17151 0.00025 0.01042 -0.01199 -0.00157 -1.17307 D3 0.87920 0.00021 0.01349 -0.01821 -0.00469 0.87451 D4 -1.08767 -0.00038 0.00126 -0.00664 -0.00541 -1.09307 D5 0.98104 -0.00019 0.00728 -0.01251 -0.00523 0.97581 D6 3.03175 -0.00023 0.01036 -0.01874 -0.00835 3.02339 D7 0.96510 0.00004 0.00425 -0.00599 -0.00178 0.96331 D8 3.03380 0.00023 0.01026 -0.01187 -0.00160 3.03219 D9 -1.19868 0.00019 0.01334 -0.01810 -0.00473 -1.20341 D10 -3.10486 0.00021 -0.00006 -0.00317 -0.00321 -3.10807 D11 -1.03077 0.00018 0.00112 -0.00531 -0.00416 -1.03493 D12 1.02867 0.00052 0.00383 -0.00504 -0.00118 1.02749 D13 1.06122 -0.00040 -0.00358 -0.00303 -0.00661 1.05461 D14 3.13531 -0.00044 -0.00241 -0.00517 -0.00757 3.12774 D15 -1.08843 -0.00009 0.00031 -0.00490 -0.00459 -1.09302 D16 -0.93114 -0.00015 -0.01008 0.00890 -0.00122 -0.93235 D17 1.14296 -0.00018 -0.00891 0.00676 -0.00217 1.14078 D18 -3.08079 0.00016 -0.00619 0.00703 0.00081 -3.07998 D19 1.15022 -0.00068 0.00119 -0.01100 -0.00969 1.14053 D20 -3.12069 0.00014 0.00191 0.00369 0.00554 -3.11515 D21 -1.05150 0.00089 0.00177 0.00995 0.01170 -1.03980 D22 -2.98598 -0.00092 0.00168 -0.01092 -0.00913 -2.99510 D23 -0.97370 -0.00010 0.00240 0.00377 0.00611 -0.96759 D24 1.09549 0.00065 0.00226 0.01003 0.01227 1.10776 D25 -0.95013 -0.00074 0.00338 -0.01304 -0.00958 -0.95971 D26 1.06214 0.00009 0.00410 0.00165 0.00565 1.06780 D27 3.13133 0.00084 0.00396 0.00791 0.01181 -3.14004 D28 -1.93936 0.00185 -0.01026 0.12755 0.11725 -1.82211 D29 1.20766 0.00111 -0.01109 0.11613 0.10497 1.31263 D30 2.44211 -0.00027 -0.02574 0.12653 0.10042 2.54253 D31 -0.69405 -0.00101 -0.02657 0.11510 0.08814 -0.60591 D32 0.17772 0.00077 -0.00047 0.09468 0.09466 0.27237 D33 -2.95845 0.00002 -0.00130 0.08326 0.08238 -2.87607 D34 2.84099 -0.00054 0.02266 -0.11528 -0.09278 2.74821 D35 -1.35850 -0.00271 0.02791 -0.14259 -0.11465 -1.47315 D36 0.54054 0.00104 0.03807 -0.12342 -0.08518 0.45536 D37 -0.30612 0.00021 0.02350 -0.10365 -0.08033 -0.38645 D38 1.77757 -0.00195 0.02875 -0.13095 -0.10220 1.67537 D39 -2.60657 0.00180 0.03891 -0.11179 -0.07273 -2.67930 Item Value Threshold Converged? Maximum Force 0.004528 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.184248 0.001800 NO RMS Displacement 0.060045 0.001200 NO Predicted change in Energy=-5.697099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045869 0.024841 -0.039650 2 6 0 -0.030802 -0.012154 1.486532 3 6 0 1.381060 -0.012608 2.076925 4 1 0 1.374448 -0.073165 3.168738 5 1 0 1.903391 -0.896607 1.691863 6 1 0 1.948684 0.871355 1.769358 7 6 0 -0.784289 1.337063 2.121078 8 6 0 -2.157187 1.274823 1.758376 9 6 0 -2.814280 2.059853 0.727450 10 1 0 -3.733737 1.623702 0.336464 11 1 0 -3.079773 3.023173 1.220441 12 1 0 -2.122715 2.386607 -0.063253 13 1 0 -2.769335 0.557117 2.312612 14 1 0 -0.661023 1.167131 3.198039 15 1 0 -0.243792 2.213945 1.760689 16 1 0 -0.592418 -0.873298 1.861526 17 1 0 -1.051766 -0.075875 -0.459347 18 1 0 0.409599 0.943803 -0.425847 19 1 0 0.551772 -0.813057 -0.416703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526705 0.000000 3 C 2.552923 1.530333 0.000000 4 H 3.510080 2.192776 1.093512 0.000000 5 H 2.765288 2.136708 1.096612 1.771722 0.000000 6 H 2.822647 2.186079 1.094616 1.783292 1.770239 7 C 2.633617 1.670562 2.551921 2.783250 3.520956 8 C 3.041877 2.500344 3.778643 4.034679 4.605195 9 C 3.520486 3.552065 4.870016 5.296706 5.650413 10 H 4.037102 4.208374 5.645163 6.082326 6.321888 11 H 4.447741 4.310480 5.463383 5.763961 6.357580 12 H 3.145121 3.540055 4.755316 5.359701 5.483562 13 H 3.637818 2.916511 4.195940 4.277983 4.932849 14 H 3.487961 2.171899 2.611280 2.383764 3.619917 15 H 2.841227 2.253007 2.774470 3.135630 3.780300 16 H 2.172520 1.094351 2.163747 2.493508 2.501678 17 H 1.094586 2.198380 3.515013 4.364576 3.746232 18 H 1.095943 2.182888 2.849969 3.858264 3.178556 19 H 1.096091 2.145494 2.747111 3.752283 2.505973 6 7 8 9 10 6 H 0.000000 7 C 2.794590 0.000000 8 C 4.125661 1.421363 0.000000 9 C 5.018358 2.566220 1.452877 0.000000 10 H 5.908394 3.459227 2.151525 1.090183 0.000000 11 H 5.496999 2.987199 2.048723 1.114231 1.779777 12 H 4.714948 2.768434 2.134382 1.100110 1.826798 13 H 4.759576 2.141356 1.094077 2.184713 2.443938 14 H 2.989846 1.097231 2.079118 3.396657 4.223582 15 H 2.570909 1.091301 2.131440 2.774659 3.815301 16 H 3.083749 2.233804 2.659617 3.850477 4.292867 17 H 3.855783 2.954070 2.822169 3.012686 3.273354 18 H 2.681968 2.840220 3.386561 3.601258 4.267390 19 H 3.093132 3.584468 4.053230 4.570887 4.987047 11 12 13 14 15 11 H 0.000000 12 H 1.723092 0.000000 13 H 2.714892 3.067554 0.000000 14 H 3.634025 3.776201 2.366659 0.000000 15 H 2.998250 2.624295 3.070515 1.826438 0.000000 16 H 4.666948 4.083328 2.643583 2.440148 3.108501 17 H 4.066767 2.714339 3.321818 3.882552 3.290084 18 H 4.382894 2.936966 4.213586 3.785321 2.611727 19 H 5.530372 4.185171 4.511794 4.296321 3.812702 16 17 18 19 16 H 0.000000 17 H 2.496665 0.000000 18 H 3.088361 1.782261 0.000000 19 H 2.550124 1.765387 1.762627 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.768924 1.505801 -0.005292 2 6 0 -0.984456 0.042935 0.374703 3 6 0 -2.290919 -0.537043 -0.171829 4 1 0 -2.445909 -1.574472 0.137182 5 1 0 -3.116170 0.062940 0.230088 6 1 0 -2.334913 -0.476851 -1.263903 7 6 0 0.231178 -0.918314 -0.249004 8 6 0 1.446527 -0.541825 0.384603 9 6 0 2.514779 0.251366 -0.198954 10 1 0 3.161422 0.750056 0.523306 11 1 0 3.139590 -0.475504 -0.767094 12 1 0 2.159282 0.923228 -0.994231 13 1 0 1.577637 -0.883374 1.415699 14 1 0 -0.086956 -1.913629 0.085743 15 1 0 0.213984 -0.805097 -1.334281 16 1 0 -0.943172 -0.088353 1.460365 17 1 0 0.114318 1.944669 0.469469 18 1 0 -0.688870 1.633489 -1.090823 19 1 0 -1.639356 2.085382 0.323116 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1985438 2.0046751 1.6762272 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.5356276985 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009237 -0.001739 0.004957 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.165597768 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0104 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 0.000992268 -0.001086894 0.000488647 2 6 -0.001727637 0.000659534 -0.003001384 3 6 -0.000468732 0.000132149 -0.000193689 4 1 0.000225502 0.000120147 0.000016502 5 1 -0.000083104 -0.000130945 0.000223074 6 1 -0.000010709 0.000104605 0.000229589 7 6 0.001334717 -0.001400939 0.004911300 8 6 -0.000934718 -0.001504943 0.002632453 9 6 0.005856059 0.006188325 -0.003911444 10 1 -0.000983924 -0.000427044 0.000110882 11 1 -0.002535559 -0.002390330 0.001933996 12 1 -0.001156454 -0.002751057 0.000314761 13 1 -0.000494351 0.000168669 -0.001012327 14 1 0.000274197 0.002289303 -0.001022735 15 1 -0.000134567 0.000056359 -0.000989888 16 1 0.000269422 -0.000259330 -0.000243165 17 1 0.000087010 -0.000065502 -0.000312154 18 1 -0.000122549 0.000130423 -0.000151155 19 1 -0.000386871 0.000167466 -0.000023263 ------------------------------------------------------------------- Cartesian Forces: Max 0.006188325 RMS 0.001759112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003295066 RMS 0.000874162 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.97D-04 DEPred=-5.70D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.0053D+00 1.0076D+00 Trust test= 1.40D+00 RLast= 3.36D-01 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00250 0.00260 0.00263 0.00459 Eigenvalues --- 0.02104 0.02945 0.03173 0.03934 0.04842 Eigenvalues --- 0.05197 0.05253 0.05323 0.05697 0.05796 Eigenvalues --- 0.06036 0.06243 0.07401 0.12099 0.14736 Eigenvalues --- 0.15199 0.15747 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16074 0.16203 0.16302 Eigenvalues --- 0.17407 0.18946 0.20319 0.23683 0.28282 Eigenvalues --- 0.28688 0.28737 0.31154 0.31692 0.31822 Eigenvalues --- 0.32095 0.32143 0.32155 0.32162 0.32174 Eigenvalues --- 0.32198 0.32211 0.32240 0.32477 0.34451 Eigenvalues --- 0.34760 RFO step: Lambda=-1.94431034D-03 EMin= 1.03783858D-03 Quartic linear search produced a step of 0.98561. Iteration 1 RMS(Cart)= 0.08713670 RMS(Int)= 0.01724151 Iteration 2 RMS(Cart)= 0.02273112 RMS(Int)= 0.00108086 Iteration 3 RMS(Cart)= 0.00087500 RMS(Int)= 0.00063953 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00063953 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88505 -0.00003 -0.00124 -0.00133 -0.00256 2.88249 R2 2.06847 0.00005 0.00124 0.00206 0.00330 2.07177 R3 2.07103 0.00011 0.00145 0.00305 0.00450 2.07553 R4 2.07131 -0.00033 0.00024 -0.00025 -0.00002 2.07130 R5 2.89191 -0.00020 -0.00082 -0.00157 -0.00239 2.88952 R6 3.15690 0.00076 0.00876 0.00956 0.01832 3.17522 R7 2.06802 -0.00002 0.00081 0.00171 0.00252 2.07054 R8 2.06644 0.00001 0.00023 0.00127 0.00151 2.06794 R9 2.07230 -0.00001 0.00168 0.00279 0.00447 2.07677 R10 2.06852 0.00001 0.00104 0.00210 0.00315 2.07167 R11 2.68599 0.00025 -0.00496 0.00224 -0.00272 2.68326 R12 2.07347 -0.00133 -0.00298 -0.00883 -0.01181 2.06166 R13 2.06226 0.00031 0.00037 0.00328 0.00365 2.06591 R14 2.74554 0.00090 0.00206 0.01247 0.01453 2.76007 R15 2.06751 -0.00035 -0.00135 -0.00285 -0.00420 2.06331 R16 2.06015 0.00096 0.00266 0.00894 0.01160 2.07175 R17 2.10559 -0.00061 -0.00044 -0.00266 -0.00310 2.10249 R18 2.07891 -0.00177 -0.00337 -0.01188 -0.01525 2.06366 A1 1.97158 0.00035 -0.00241 0.00098 -0.00143 1.97015 A2 1.94817 0.00009 0.00112 0.00287 0.00396 1.95214 A3 1.89650 0.00012 0.00365 0.00422 0.00785 1.90435 A4 1.90071 -0.00026 -0.00201 -0.00392 -0.00593 1.89478 A5 1.87426 -0.00032 -0.00074 -0.00553 -0.00626 1.86800 A6 1.86834 -0.00002 0.00052 0.00113 0.00160 1.86993 A7 1.97662 -0.00013 -0.00051 -0.00359 -0.00400 1.97262 A8 1.93445 0.00144 0.00389 0.02233 0.02621 1.96066 A9 1.93537 -0.00044 0.00048 -0.00194 -0.00149 1.93388 A10 1.84400 -0.00116 -0.00172 -0.01322 -0.01495 1.82906 A11 1.91882 0.00027 0.00220 -0.00277 -0.00066 1.91816 A12 1.84825 0.00002 -0.00470 -0.00094 -0.00573 1.84252 A13 1.96020 0.00025 -0.00104 0.00022 -0.00081 1.95939 A14 1.87991 -0.00000 0.00314 0.00366 0.00677 1.88668 A15 1.94956 0.00006 0.00245 0.00344 0.00587 1.95543 A16 1.88476 -0.00016 -0.00192 -0.00406 -0.00597 1.87879 A17 1.90541 -0.00026 -0.00234 -0.00572 -0.00806 1.89735 A18 1.88108 0.00011 -0.00033 0.00247 0.00208 1.88315 A19 1.87902 -0.00279 -0.01439 -0.03893 -0.05474 1.82428 A20 1.76916 0.00212 0.01561 0.05160 0.06790 1.83706 A21 1.87563 0.00036 -0.00513 -0.01951 -0.02730 1.84833 A22 1.93071 0.00089 0.01188 0.03668 0.04971 1.98043 A23 2.01452 0.00021 -0.00727 -0.02186 -0.03179 1.98273 A24 1.97462 -0.00072 0.00070 -0.00356 -0.00218 1.97244 A25 2.20714 -0.00216 -0.00810 -0.02456 -0.03285 2.17428 A26 2.02627 0.00209 0.00844 0.02700 0.03524 2.06151 A27 2.04976 0.00007 -0.00034 -0.00258 -0.00310 2.04665 A28 2.00397 -0.00085 -0.00798 -0.02588 -0.03484 1.96914 A29 1.83481 -0.00171 -0.00876 -0.02183 -0.03185 1.80296 A30 1.96729 0.00012 0.00284 0.01082 0.01336 1.98064 A31 1.87927 -0.00053 -0.00887 -0.03312 -0.04423 1.83504 A32 1.97278 -0.00000 -0.00173 -0.00463 -0.00658 1.96620 A33 1.78340 0.00330 0.02781 0.08365 0.11108 1.89448 D1 3.04123 0.00012 -0.00172 -0.00954 -0.01127 3.02996 D2 -1.17307 -0.00044 -0.00154 -0.01327 -0.01482 -1.18790 D3 0.87451 0.00021 -0.00462 -0.00167 -0.00627 0.86824 D4 -1.09307 0.00011 -0.00533 -0.01179 -0.01714 -1.11021 D5 0.97581 -0.00045 -0.00515 -0.01551 -0.02069 0.95512 D6 3.02339 0.00020 -0.00823 -0.00391 -0.01214 3.01126 D7 0.96331 0.00022 -0.00176 -0.00606 -0.00781 0.95550 D8 3.03219 -0.00034 -0.00158 -0.00979 -0.01136 3.02083 D9 -1.20341 0.00031 -0.00466 0.00181 -0.00281 -1.20622 D10 -3.10807 0.00041 -0.00316 -0.00541 -0.00857 -3.11664 D11 -1.03493 0.00036 -0.00410 -0.00793 -0.01205 -1.04698 D12 1.02749 0.00052 -0.00116 -0.00065 -0.00179 1.02570 D13 1.05461 -0.00051 -0.00652 -0.02202 -0.02855 1.02606 D14 3.12774 -0.00056 -0.00746 -0.02454 -0.03203 3.09572 D15 -1.09302 -0.00040 -0.00452 -0.01726 -0.02177 -1.11479 D16 -0.93235 -0.00006 -0.00120 -0.01276 -0.01395 -0.94631 D17 1.14078 -0.00011 -0.00214 -0.01527 -0.01743 1.12335 D18 -3.07998 0.00005 0.00080 -0.00800 -0.00717 -3.08715 D19 1.14053 -0.00051 -0.00955 -0.00020 -0.00886 1.13167 D20 -3.11515 0.00038 0.00547 0.04933 0.05468 -3.06047 D21 -1.03980 0.00072 0.01154 0.06174 0.07261 -0.96719 D22 -2.99510 -0.00056 -0.00900 0.00001 -0.00819 -3.00329 D23 -0.96759 0.00033 0.00602 0.04954 0.05535 -0.91225 D24 1.10776 0.00066 0.01209 0.06195 0.07328 1.18103 D25 -0.95971 -0.00078 -0.00944 -0.00963 -0.01818 -0.97790 D26 1.06780 0.00011 0.00557 0.03990 0.04535 1.11315 D27 -3.14004 0.00044 0.01164 0.05231 0.06328 -3.07676 D28 -1.82211 0.00102 0.11557 -0.02713 0.08773 -1.73439 D29 1.31263 0.00055 0.10346 -0.05033 0.05205 1.36468 D30 2.54253 -0.00044 0.09897 -0.08481 0.01432 2.55685 D31 -0.60591 -0.00091 0.08687 -0.10801 -0.02136 -0.62727 D32 0.27237 -0.00044 0.09330 -0.09466 -0.00025 0.27212 D33 -2.87607 -0.00091 0.08119 -0.11787 -0.03593 -2.91200 D34 2.74821 -0.00008 -0.09144 -0.14571 -0.23785 2.51037 D35 -1.47315 -0.00235 -0.11300 -0.21549 -0.32750 -1.80066 D36 0.45536 0.00062 -0.08396 -0.12461 -0.20829 0.24707 D37 -0.38645 0.00039 -0.07917 -0.12233 -0.20258 -0.58903 D38 1.67537 -0.00188 -0.10073 -0.19211 -0.29224 1.38313 D39 -2.67930 0.00109 -0.07169 -0.10123 -0.17302 -2.85233 Item Value Threshold Converged? Maximum Force 0.003295 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.442768 0.001800 NO RMS Displacement 0.103525 0.001200 NO Predicted change in Energy=-1.550848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095920 0.049377 -0.036088 2 6 0 -0.059913 0.006908 1.488244 3 6 0 1.360937 -0.029434 2.052081 4 1 0 1.372037 -0.084949 3.144925 5 1 0 1.857841 -0.931119 1.667633 6 1 0 1.950440 0.839902 1.738115 7 6 0 -0.762153 1.366750 2.181746 8 6 0 -2.129547 1.291976 1.806488 9 6 0 -2.727963 2.037284 0.702106 10 1 0 -3.499434 1.466229 0.172344 11 1 0 -3.275377 2.859087 1.214780 12 1 0 -1.992643 2.478623 0.026028 13 1 0 -2.776237 0.602831 2.353314 14 1 0 -0.599564 1.258051 3.255055 15 1 0 -0.237424 2.225560 1.754819 16 1 0 -0.633605 -0.846096 1.867433 17 1 0 -1.111021 -0.037179 -0.441081 18 1 0 0.360740 0.967169 -0.430336 19 1 0 0.480777 -0.794320 -0.432313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525348 0.000000 3 C 2.547370 1.529067 0.000000 4 H 3.505964 2.191691 1.094309 0.000000 5 H 2.771502 2.142395 1.098978 1.770424 0.000000 6 H 2.821403 2.190396 1.096282 1.780173 1.774841 7 C 2.664231 1.680256 2.544337 2.754979 3.522625 8 C 3.012437 2.456841 3.740310 3.993548 4.567352 9 C 3.379993 3.443681 4.776281 5.223144 5.547365 10 H 3.692536 3.961252 5.421589 5.913850 6.056696 11 H 4.423583 4.306846 5.526304 5.830203 6.396927 12 H 3.082636 3.461632 4.652068 5.255519 5.398836 13 H 3.633132 2.912368 4.196034 4.278769 4.929284 14 H 3.542057 2.231189 2.635968 2.388093 3.653932 15 H 2.821904 2.241650 2.779949 3.140257 3.789771 16 H 2.171259 1.095684 2.163153 2.496784 2.500890 17 H 1.096331 2.197514 3.510911 4.362029 3.749659 18 H 1.098323 2.186321 2.855873 3.861627 3.200982 19 H 1.096083 2.150081 2.744439 3.754221 2.514914 6 7 8 9 10 6 H 0.000000 7 C 2.798668 0.000000 8 C 4.105526 1.419922 0.000000 9 C 4.939079 2.550169 1.460564 0.000000 10 H 5.704828 3.397102 2.139482 1.096321 0.000000 11 H 5.626736 3.078699 2.029503 1.112590 1.754117 12 H 4.600495 2.719832 2.144041 1.092043 1.821200 13 H 4.772437 2.160912 1.091854 2.187801 2.454608 14 H 2.996411 1.090982 2.107213 3.413918 4.237416 15 H 2.589802 1.093235 2.110541 2.710432 3.704258 16 H 3.088139 2.238752 2.610155 3.749428 4.053783 17 H 3.858849 2.995321 2.802787 2.867887 2.888086 18 H 2.691751 2.871155 3.363096 3.459430 3.938684 19 H 3.088907 3.612258 4.022270 4.427290 4.617117 11 12 13 14 15 11 H 0.000000 12 H 1.789774 0.000000 13 H 2.576061 3.090125 0.000000 14 H 3.726394 3.722510 2.445476 0.000000 15 H 3.149946 2.476601 3.071973 1.821518 0.000000 16 H 4.597097 4.036274 2.631795 2.520732 3.099148 17 H 3.976766 2.706419 3.315298 3.949763 3.271871 18 H 4.416685 2.833932 4.209759 3.819543 2.591573 19 H 5.492630 4.127957 4.507759 4.356150 3.797240 16 17 18 19 16 H 0.000000 17 H 2.492289 0.000000 18 H 3.091342 1.781828 0.000000 19 H 2.556043 1.762714 1.765575 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.707335 1.506377 -0.003465 2 6 0 -0.950092 0.048444 0.373613 3 6 0 -2.277605 -0.493532 -0.157440 4 1 0 -2.450649 -1.531998 0.141149 5 1 0 -3.088791 0.114642 0.266652 6 1 0 -2.341875 -0.426320 -1.249771 7 6 0 0.217865 -0.978613 -0.262226 8 6 0 1.422592 -0.589044 0.380460 9 6 0 2.435301 0.279934 -0.213293 10 1 0 2.905095 0.947336 0.518683 11 1 0 3.236730 -0.430208 -0.515395 12 1 0 2.087090 0.809463 -1.102622 13 1 0 1.592646 -0.928411 1.404207 14 1 0 -0.110012 -1.984947 0.002408 15 1 0 0.219309 -0.799350 -1.340662 16 1 0 -0.900087 -0.086074 1.459857 17 1 0 0.188206 1.925693 0.469949 18 1 0 -0.622746 1.638807 -1.090489 19 1 0 -1.559266 2.109965 0.330144 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0564305 2.0877564 1.7215859 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.5731853839 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000201 -0.000555 0.003725 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.166524697 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0104 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 -0.001925711 0.001905711 -0.001583822 2 6 -0.002191909 -0.002325781 0.000729831 3 6 0.002925286 0.000212111 0.002405710 4 1 -0.000002501 -0.000080690 -0.000467693 5 1 -0.001307089 0.001074424 -0.000108772 6 1 -0.001053239 -0.000769425 -0.000214531 7 6 0.000800954 0.003676507 -0.003212880 8 6 0.001151550 0.001545749 -0.004139307 9 6 0.000456163 -0.004839808 0.002667714 10 1 -0.000360760 0.000629581 0.000051859 11 1 -0.000247200 0.000730385 -0.001448077 12 1 -0.001016732 0.001872962 0.000494811 13 1 -0.000665847 0.000417198 0.001507443 14 1 0.000670205 -0.002534623 0.000731776 15 1 0.000357671 -0.000258424 0.001486321 16 1 0.001442458 -0.000108340 -0.000616333 17 1 0.001270215 -0.000090332 -0.000142937 18 1 -0.000251817 -0.001296966 0.000718336 19 1 -0.000051698 0.000239762 0.001140552 ------------------------------------------------------------------- Cartesian Forces: Max 0.004839808 RMS 0.001591410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004279418 RMS 0.000967995 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -9.27D-04 DEPred=-1.55D-03 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 1.6907D+00 1.9835D+00 Trust test= 5.98D-01 RLast= 6.61D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00106 0.00250 0.00261 0.00263 0.00521 Eigenvalues --- 0.02121 0.03236 0.03841 0.04129 0.05051 Eigenvalues --- 0.05240 0.05305 0.05422 0.05638 0.05745 Eigenvalues --- 0.05970 0.06512 0.07175 0.11743 0.14931 Eigenvalues --- 0.15230 0.15702 0.15999 0.15999 0.16000 Eigenvalues --- 0.16007 0.16042 0.16060 0.16288 0.16396 Eigenvalues --- 0.17415 0.19028 0.20688 0.24429 0.28418 Eigenvalues --- 0.28701 0.28774 0.31150 0.31739 0.31865 Eigenvalues --- 0.32102 0.32144 0.32162 0.32164 0.32181 Eigenvalues --- 0.32199 0.32237 0.32252 0.32608 0.34524 Eigenvalues --- 0.34742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-9.61335743D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.56133 -0.56133 Iteration 1 RMS(Cart)= 0.07309690 RMS(Int)= 0.00421630 Iteration 2 RMS(Cart)= 0.00577987 RMS(Int)= 0.00033833 Iteration 3 RMS(Cart)= 0.00004085 RMS(Int)= 0.00033683 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88249 -0.00009 -0.00144 -0.00260 -0.00404 2.87845 R2 2.07177 -0.00112 0.00185 -0.00567 -0.00382 2.06794 R3 2.07553 -0.00145 0.00252 -0.00623 -0.00370 2.07182 R4 2.07130 -0.00062 -0.00001 -0.00088 -0.00089 2.07041 R5 2.88952 0.00111 -0.00134 0.00188 0.00054 2.89005 R6 3.17522 -0.00024 0.01028 0.02725 0.03753 3.21275 R7 2.07054 -0.00088 0.00141 -0.00488 -0.00346 2.06708 R8 2.06794 -0.00046 0.00085 -0.00265 -0.00181 2.06614 R9 2.07677 -0.00143 0.00251 -0.00511 -0.00260 2.07416 R10 2.07167 -0.00111 0.00177 -0.00488 -0.00311 2.06856 R11 2.68326 0.00087 -0.00153 -0.00696 -0.00849 2.67478 R12 2.06166 0.00107 -0.00663 0.00433 -0.00230 2.05936 R13 2.06591 -0.00061 0.00205 -0.00505 -0.00300 2.06291 R14 2.76007 -0.00168 0.00815 -0.01495 -0.00680 2.75327 R15 2.06331 0.00089 -0.00236 0.00393 0.00157 2.06488 R16 2.07175 -0.00010 0.00651 -0.00641 0.00011 2.07185 R17 2.10249 -0.00001 -0.00174 0.00438 0.00264 2.10512 R18 2.06366 -0.00023 -0.00856 0.00557 -0.00298 2.06068 A1 1.97015 0.00126 -0.00080 0.00896 0.00815 1.97830 A2 1.95214 -0.00026 0.00223 -0.00259 -0.00042 1.95172 A3 1.90435 -0.00165 0.00440 -0.01592 -0.01153 1.89282 A4 1.89478 -0.00010 -0.00333 0.00784 0.00448 1.89927 A5 1.86800 0.00020 -0.00351 0.00413 0.00064 1.86865 A6 1.86993 0.00054 0.00090 -0.00272 -0.00189 1.86805 A7 1.97262 0.00074 -0.00224 0.00705 0.00482 1.97744 A8 1.96066 -0.00020 0.01471 -0.01445 0.00026 1.96092 A9 1.93388 -0.00024 -0.00083 0.00795 0.00708 1.94096 A10 1.82906 -0.00089 -0.00839 -0.00798 -0.01638 1.81268 A11 1.91816 -0.00036 -0.00037 0.00025 -0.00020 1.91796 A12 1.84252 0.00092 -0.00322 0.00631 0.00301 1.84553 A13 1.95939 0.00048 -0.00045 0.00504 0.00460 1.96398 A14 1.88668 -0.00121 0.00380 -0.01429 -0.01052 1.87616 A15 1.95543 -0.00081 0.00329 -0.00591 -0.00265 1.95278 A16 1.87879 0.00049 -0.00335 0.00573 0.00239 1.88118 A17 1.89735 0.00043 -0.00452 0.01011 0.00558 1.90294 A18 1.88315 0.00068 0.00117 -0.00065 0.00044 1.88360 A19 1.82428 0.00007 -0.03073 0.01195 -0.01955 1.80473 A20 1.83706 -0.00207 0.03811 -0.06952 -0.03106 1.80600 A21 1.84833 0.00070 -0.01532 0.00902 -0.00753 1.84080 A22 1.98043 0.00002 0.02791 -0.01569 0.01203 1.99246 A23 1.98273 0.00092 -0.01784 0.04073 0.02117 2.00391 A24 1.97244 0.00013 -0.00123 0.01480 0.01337 1.98581 A25 2.17428 0.00428 -0.01844 0.03755 0.01901 2.19330 A26 2.06151 -0.00239 0.01978 -0.02814 -0.00847 2.05304 A27 2.04665 -0.00187 -0.00174 -0.00858 -0.01042 2.03623 A28 1.96914 0.00039 -0.01955 0.02138 0.00115 1.97029 A29 1.80296 0.00174 -0.01788 0.01291 -0.00563 1.79733 A30 1.98064 0.00134 0.00750 0.01365 0.02083 2.00147 A31 1.83504 -0.00116 -0.02483 0.00816 -0.01787 1.81717 A32 1.96620 -0.00036 -0.00369 0.01053 0.00647 1.97267 A33 1.89448 -0.00215 0.06235 -0.07318 -0.01101 1.88347 D1 3.02996 0.00000 -0.00633 0.00537 -0.00096 3.02900 D2 -1.18790 -0.00076 -0.00832 -0.01019 -0.01855 -1.20644 D3 0.86824 0.00011 -0.00352 -0.00629 -0.00982 0.85842 D4 -1.11021 0.00061 -0.00962 0.02045 0.01084 -1.09938 D5 0.95512 -0.00015 -0.01161 0.00489 -0.00675 0.94836 D6 3.01126 0.00072 -0.00681 0.00879 0.00197 3.01323 D7 0.95550 0.00007 -0.00438 0.00528 0.00093 0.95643 D8 3.02083 -0.00070 -0.00638 -0.01029 -0.01666 3.00417 D9 -1.20622 0.00017 -0.00158 -0.00638 -0.00793 -1.21415 D10 -3.11664 -0.00003 -0.00481 0.00082 -0.00399 -3.12062 D11 -1.04698 0.00007 -0.00676 0.00169 -0.00510 -1.05208 D12 1.02570 -0.00035 -0.00100 -0.01178 -0.01276 1.01294 D13 1.02606 0.00038 -0.01602 0.01989 0.00388 1.02994 D14 3.09572 0.00048 -0.01798 0.02077 0.00277 3.09849 D15 -1.11479 0.00006 -0.01222 0.00729 -0.00490 -1.11968 D16 -0.94631 -0.00008 -0.00783 0.01655 0.00871 -0.93759 D17 1.12335 0.00003 -0.00979 0.01742 0.00760 1.13095 D18 -3.08715 -0.00039 -0.00403 0.00395 -0.00007 -3.08722 D19 1.13167 0.00083 -0.00497 0.04450 0.03985 1.17152 D20 -3.06047 -0.00006 0.03069 0.00065 0.03141 -3.02906 D21 -0.96719 -0.00058 0.04076 -0.01186 0.02852 -0.93868 D22 -3.00329 0.00104 -0.00460 0.03945 0.03516 -2.96814 D23 -0.91225 0.00015 0.03107 -0.00440 0.02672 -0.88553 D24 1.18103 -0.00037 0.04113 -0.01691 0.02382 1.20486 D25 -0.97790 0.00064 -0.01021 0.03894 0.02906 -0.94883 D26 1.11315 -0.00024 0.02546 -0.00491 0.02062 1.13377 D27 -3.07676 -0.00077 0.03552 -0.01742 0.01773 -3.05903 D28 -1.73439 -0.00118 0.04924 0.03461 0.08347 -1.65092 D29 1.36468 -0.00083 0.02922 0.05800 0.08663 1.45131 D30 2.55685 0.00123 0.00804 0.11781 0.12619 2.68304 D31 -0.62727 0.00158 -0.01199 0.14120 0.12935 -0.49792 D32 0.27212 0.00015 -0.00014 0.07252 0.07271 0.34484 D33 -2.91200 0.00050 -0.02017 0.09591 0.07588 -2.83612 D34 2.51037 0.00028 -0.13351 -0.04402 -0.17782 2.33255 D35 -1.80066 0.00007 -0.18384 -0.01797 -0.20126 -2.00192 D36 0.24707 -0.00078 -0.11692 -0.09088 -0.20775 0.03932 D37 -0.58903 -0.00005 -0.11371 -0.06678 -0.18099 -0.77002 D38 1.38313 -0.00027 -0.16404 -0.04073 -0.20443 1.17870 D39 -2.85233 -0.00112 -0.09712 -0.11364 -0.21092 -3.06324 Item Value Threshold Converged? Maximum Force 0.004279 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.262883 0.001800 NO RMS Displacement 0.074136 0.001200 NO Predicted change in Energy=-6.003855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098368 0.080789 -0.047058 2 6 0 -0.073871 0.016226 1.474587 3 6 0 1.339401 -0.059009 2.054169 4 1 0 1.341602 -0.125967 3.145466 5 1 0 1.809043 -0.970019 1.661458 6 1 0 1.952074 0.794776 1.747721 7 6 0 -0.734422 1.409080 2.191545 8 6 0 -2.103828 1.341065 1.840057 9 6 0 -2.719529 1.993011 0.691741 10 1 0 -3.384446 1.327117 0.129145 11 1 0 -3.408750 2.730697 1.162649 12 1 0 -2.025969 2.541725 0.053778 13 1 0 -2.755612 0.719731 2.458994 14 1 0 -0.538935 1.264942 3.253898 15 1 0 -0.190149 2.247983 1.753705 16 1 0 -0.672996 -0.820708 1.844854 17 1 0 -1.106969 0.021711 -0.467470 18 1 0 0.389602 0.987125 -0.424484 19 1 0 0.464091 -0.773625 -0.439465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523211 0.000000 3 C 2.549877 1.529350 0.000000 4 H 3.508343 2.194451 1.093352 0.000000 5 H 2.767930 2.133767 1.097600 1.770086 0.000000 6 H 2.816970 2.187509 1.094635 1.781611 1.772682 7 C 2.679601 1.700117 2.544582 2.752491 3.522828 8 C 3.028426 2.451426 3.723154 3.965761 4.547919 9 C 3.327597 3.394118 4.747832 5.196501 5.497987 10 H 3.518904 3.806383 5.285999 5.791819 5.881933 11 H 4.409539 4.311273 5.578728 5.887099 6.416344 12 H 3.127622 3.493928 4.700117 5.292981 5.442821 13 H 3.708030 2.942059 4.188013 4.239529 4.932281 14 H 3.534491 2.222953 2.592362 2.341538 3.611636 15 H 2.819202 2.252147 2.784243 3.149428 3.789566 16 H 2.173068 1.093850 2.161884 2.496570 2.493280 17 H 1.094309 2.199752 3.514243 4.366991 3.744193 18 H 1.096362 2.182642 2.853110 3.858734 3.193177 19 H 1.095612 2.139361 2.737710 3.747161 2.502268 6 7 8 9 10 6 H 0.000000 7 C 2.791346 0.000000 8 C 4.093568 1.415431 0.000000 9 C 4.937078 2.555590 1.456967 0.000000 10 H 5.601930 3.358993 2.137146 1.096377 0.000000 11 H 5.729619 3.155524 2.023062 1.113984 1.743203 12 H 4.663272 2.742449 2.153704 1.090463 1.823846 13 H 4.761707 2.152195 1.092685 2.178469 2.488482 14 H 2.948687 1.089764 2.110363 3.442343 4.226686 15 H 2.588623 1.091648 2.119463 2.755094 3.700097 16 H 3.083865 2.257415 2.592405 3.665376 3.861187 17 H 3.855184 3.022241 2.838856 2.798239 2.692013 18 H 2.682685 2.878382 3.386829 3.453181 3.829560 19 H 3.075347 3.622547 4.032659 4.366845 4.421274 11 12 13 14 15 11 H 0.000000 12 H 1.782524 0.000000 13 H 2.480137 3.104369 0.000000 14 H 3.841562 3.752628 2.417185 0.000000 15 H 3.307832 2.519181 3.068320 1.827184 0.000000 16 H 4.534560 4.042827 2.662219 2.520578 3.107783 17 H 3.910766 2.732532 3.430663 3.964450 3.275738 18 H 4.470627 2.912129 4.275315 3.803927 2.582708 19 H 5.463143 4.175551 4.582321 4.336214 3.790533 16 17 18 19 16 H 0.000000 17 H 2.498969 0.000000 18 H 3.089866 1.781458 0.000000 19 H 2.552117 1.761128 1.762388 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.688748 1.511647 -0.020214 2 6 0 -0.932697 0.060863 0.374610 3 6 0 -2.273716 -0.483304 -0.119823 4 1 0 -2.445044 -1.518278 0.188226 5 1 0 -3.064629 0.134175 0.325039 6 1 0 -2.365341 -0.415106 -1.208483 7 6 0 0.211703 -0.995818 -0.306691 8 6 0 1.417918 -0.634027 0.339526 9 6 0 2.408119 0.303777 -0.173093 10 1 0 2.743865 1.024446 0.581860 11 1 0 3.298624 -0.342632 -0.346632 12 1 0 2.143483 0.771941 -1.121724 13 1 0 1.614173 -1.064828 1.324338 14 1 0 -0.161017 -1.983193 -0.035107 15 1 0 0.189261 -0.796717 -1.379794 16 1 0 -0.852968 -0.073387 1.457259 17 1 0 0.215796 1.936294 0.425866 18 1 0 -0.637820 1.634884 -1.108437 19 1 0 -1.533854 2.113576 0.331698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9812420 2.1195597 1.7303045 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.7816229638 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003419 -0.000681 0.001194 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.166853945 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0104 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 -0.000238986 0.000963924 -0.000523893 2 6 -0.002753711 0.000583570 0.000360947 3 6 0.001803887 -0.000315484 0.000953756 4 1 -0.000041617 -0.000080573 -0.000120255 5 1 -0.000356600 0.000252048 0.000021211 6 1 -0.000364017 0.000000803 -0.000083249 7 6 0.001721013 0.000360876 -0.001362106 8 6 0.001135378 -0.001361616 -0.001907853 9 6 -0.000773428 0.004367167 0.005188902 10 1 -0.000823696 -0.000773578 -0.000323304 11 1 -0.000610453 -0.000688077 -0.002088197 12 1 0.000308076 -0.001338926 -0.000950472 13 1 -0.000116196 -0.000846041 -0.000476256 14 1 -0.000290847 0.000552746 0.000800462 15 1 0.000507221 -0.000175183 0.000391529 16 1 0.000612528 -0.000706876 -0.000434034 17 1 0.000482823 -0.000100354 -0.000055746 18 1 -0.000065101 -0.000352279 0.000300565 19 1 -0.000136274 -0.000342146 0.000307992 ------------------------------------------------------------------- Cartesian Forces: Max 0.005188902 RMS 0.001227052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003276602 RMS 0.000656514 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -3.29D-04 DEPred=-6.00D-04 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 2.8434D+00 1.6632D+00 Trust test= 5.48D-01 RLast= 5.54D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00195 0.00257 0.00261 0.00265 0.00627 Eigenvalues --- 0.02135 0.03240 0.03576 0.04007 0.04712 Eigenvalues --- 0.05127 0.05229 0.05483 0.05702 0.05806 Eigenvalues --- 0.06382 0.06531 0.07210 0.11644 0.13840 Eigenvalues --- 0.15027 0.15537 0.15883 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16059 0.16185 0.16453 Eigenvalues --- 0.17235 0.19096 0.20147 0.22677 0.28184 Eigenvalues --- 0.28677 0.28731 0.31000 0.31740 0.31840 Eigenvalues --- 0.31981 0.32119 0.32145 0.32162 0.32170 Eigenvalues --- 0.32191 0.32205 0.32258 0.32444 0.34441 Eigenvalues --- 0.34814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-6.33988510D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68156 0.07947 0.23897 Iteration 1 RMS(Cart)= 0.05231593 RMS(Int)= 0.00168957 Iteration 2 RMS(Cart)= 0.00211891 RMS(Int)= 0.00012612 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00012607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87845 -0.00002 0.00190 0.00019 0.00209 2.88054 R2 2.06794 -0.00042 0.00043 -0.00131 -0.00088 2.06706 R3 2.07182 -0.00042 0.00011 -0.00185 -0.00174 2.07008 R4 2.07041 0.00009 0.00029 -0.00091 -0.00062 2.06978 R5 2.89005 0.00126 0.00040 0.00397 0.00437 2.89442 R6 3.21275 -0.00064 -0.01633 -0.00587 -0.02220 3.19055 R7 2.06708 0.00006 0.00050 -0.00047 0.00004 2.06711 R8 2.06614 -0.00012 0.00022 -0.00064 -0.00043 2.06571 R9 2.07416 -0.00037 -0.00024 -0.00195 -0.00219 2.07197 R10 2.06856 -0.00018 0.00024 -0.00120 -0.00097 2.06760 R11 2.67478 0.00102 0.00335 0.00269 0.00605 2.68082 R12 2.05936 0.00066 0.00356 0.00164 0.00519 2.06455 R13 2.06291 -0.00004 0.00008 -0.00035 -0.00026 2.06265 R14 2.75327 0.00006 -0.00131 -0.00117 -0.00248 2.75079 R15 2.06488 0.00028 0.00050 0.00079 0.00130 2.06617 R16 2.07185 0.00114 -0.00281 0.00298 0.00017 2.07203 R17 2.10512 -0.00096 -0.00010 -0.00283 -0.00293 2.10219 R18 2.06068 0.00008 0.00459 -0.00163 0.00297 2.06364 A1 1.97830 0.00046 -0.00225 0.00441 0.00216 1.98046 A2 1.95172 -0.00018 -0.00082 -0.00021 -0.00102 1.95070 A3 1.89282 -0.00060 0.00180 -0.00524 -0.00345 1.88937 A4 1.89927 0.00001 -0.00001 0.00077 0.00077 1.90003 A5 1.86865 -0.00004 0.00129 -0.00127 0.00002 1.86867 A6 1.86805 0.00034 0.00022 0.00129 0.00151 1.86956 A7 1.97744 0.00008 -0.00058 -0.00268 -0.00332 1.97412 A8 1.96092 0.00001 -0.00635 0.00173 -0.00459 1.95633 A9 1.94096 -0.00013 -0.00190 -0.00153 -0.00342 1.93755 A10 1.81268 -0.00026 0.00879 -0.00293 0.00585 1.81853 A11 1.91796 -0.00018 0.00022 -0.00489 -0.00469 1.91327 A12 1.84553 0.00051 0.00041 0.01107 0.01157 1.85710 A13 1.96398 0.00009 -0.00127 0.00148 0.00021 1.96419 A14 1.87616 -0.00027 0.00173 -0.00196 -0.00023 1.87593 A15 1.95278 -0.00041 -0.00056 -0.00269 -0.00325 1.94953 A16 1.88118 0.00011 0.00066 0.00093 0.00159 1.88277 A17 1.90294 0.00021 0.00015 0.00086 0.00101 1.90395 A18 1.88360 0.00030 -0.00064 0.00149 0.00086 1.88446 A19 1.80473 -0.00052 0.01931 -0.00332 0.01610 1.82083 A20 1.80600 0.00039 -0.00634 0.00114 -0.00547 1.80053 A21 1.84080 0.00023 0.00892 0.00768 0.01687 1.85767 A22 1.99246 -0.00060 -0.01571 -0.00635 -0.02216 1.97030 A23 2.00391 0.00083 0.00085 0.00648 0.00791 2.01181 A24 1.98581 -0.00031 -0.00373 -0.00454 -0.00823 1.97758 A25 2.19330 0.00224 0.00180 0.00737 0.00920 2.20249 A26 2.05304 -0.00094 -0.00572 -0.00175 -0.00744 2.04560 A27 2.03623 -0.00129 0.00406 -0.00580 -0.00170 2.03453 A28 1.97029 -0.00108 0.00796 -0.00915 -0.00105 1.96923 A29 1.79733 0.00328 0.00941 0.01526 0.02501 1.82234 A30 2.00147 -0.00024 -0.00983 0.00048 -0.00935 1.99213 A31 1.81717 -0.00129 0.01626 -0.01018 0.00662 1.82379 A32 1.97267 -0.00029 -0.00049 -0.00759 -0.00819 1.96447 A33 1.88347 -0.00006 -0.02304 0.01416 -0.00871 1.87476 D1 3.02900 -0.00007 0.00300 0.00882 0.01182 3.04082 D2 -1.20644 -0.00036 0.00945 0.00442 0.01389 -1.19256 D3 0.85842 0.00021 0.00463 0.01858 0.02320 0.88162 D4 -1.09938 0.00016 0.00064 0.01306 0.01370 -1.08568 D5 0.94836 -0.00013 0.00709 0.00866 0.01576 0.96413 D6 3.01323 0.00044 0.00227 0.02281 0.02508 3.03830 D7 0.95643 0.00009 0.00157 0.01123 0.01279 0.96923 D8 3.00417 -0.00019 0.00802 0.00683 0.01486 3.01903 D9 -1.21415 0.00037 0.00320 0.02098 0.02417 -1.18998 D10 -3.12062 0.00008 0.00332 0.00636 0.00966 -3.11097 D11 -1.05208 0.00009 0.00450 0.00710 0.01158 -1.04049 D12 1.01294 0.00004 0.00449 0.00615 0.01063 1.02356 D13 1.02994 0.00020 0.00559 0.00769 0.01327 1.04321 D14 3.09849 0.00021 0.00677 0.00843 0.01520 3.11369 D15 -1.11968 0.00017 0.00676 0.00748 0.01424 -1.10544 D16 -0.93759 -0.00018 0.00056 -0.00147 -0.00089 -0.93848 D17 1.13095 -0.00017 0.00175 -0.00073 0.00104 1.13199 D18 -3.08722 -0.00021 0.00174 -0.00167 0.00008 -3.08714 D19 1.17152 0.00074 -0.01057 0.04556 0.03481 1.20633 D20 -3.02906 0.00001 -0.02307 0.03764 0.01456 -3.01450 D21 -0.93868 -0.00006 -0.02643 0.03639 0.01009 -0.92859 D22 -2.96814 0.00066 -0.00924 0.04137 0.03198 -2.93615 D23 -0.88553 -0.00006 -0.02173 0.03345 0.01174 -0.87379 D24 1.20486 -0.00013 -0.02510 0.03220 0.00726 1.21212 D25 -0.94883 0.00056 -0.00491 0.03918 0.03413 -0.91471 D26 1.13377 -0.00016 -0.01741 0.03126 0.01388 1.14765 D27 -3.05903 -0.00023 -0.02077 0.03001 0.00940 -3.04962 D28 -1.65092 -0.00058 -0.04754 -0.02172 -0.06917 -1.72009 D29 1.45131 -0.00047 -0.04002 -0.02756 -0.06741 1.38389 D30 2.68304 -0.00047 -0.04360 -0.01839 -0.06216 2.62088 D31 -0.49792 -0.00037 -0.03609 -0.02423 -0.06041 -0.55833 D32 0.34484 -0.00024 -0.02309 -0.01152 -0.03465 0.31018 D33 -2.83612 -0.00013 -0.01558 -0.01736 -0.03290 -2.86902 D34 2.33255 -0.00018 0.11346 -0.01344 0.10025 2.43280 D35 -2.00192 -0.00035 0.14235 -0.02074 0.12142 -1.88050 D36 0.03932 0.00154 0.11593 0.00623 0.12201 0.16133 D37 -0.77002 -0.00029 0.10604 -0.00772 0.09862 -0.67139 D38 1.17870 -0.00045 0.13494 -0.01503 0.11979 1.29849 D39 -3.06324 0.00143 0.10851 0.01194 0.12038 -2.94286 Item Value Threshold Converged? Maximum Force 0.003277 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.237717 0.001800 NO RMS Displacement 0.052183 0.001200 NO Predicted change in Energy=-3.251340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058243 0.068576 -0.055186 2 6 0 -0.063881 0.013985 1.468143 3 6 0 1.341645 -0.060923 2.072192 4 1 0 1.325777 -0.130524 3.162985 5 1 0 1.819080 -0.968405 1.683972 6 1 0 1.954929 0.795802 1.777210 7 6 0 -0.734304 1.405041 2.150846 8 6 0 -2.111925 1.329108 1.820836 9 6 0 -2.771093 2.015614 0.719408 10 1 0 -3.510240 1.387558 0.208084 11 1 0 -3.373799 2.811451 1.210219 12 1 0 -2.085900 2.506054 0.024775 13 1 0 -2.735748 0.667906 2.428387 14 1 0 -0.545329 1.273915 3.218872 15 1 0 -0.197448 2.251083 1.717963 16 1 0 -0.663777 -0.826829 1.828290 17 1 0 -1.057965 0.021203 -0.496549 18 1 0 0.451317 0.963880 -0.427704 19 1 0 0.498873 -0.797846 -0.427450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524318 0.000000 3 C 2.549940 1.531662 0.000000 4 H 3.508814 2.196479 1.093126 0.000000 5 H 2.761221 2.134763 1.096441 1.769992 0.000000 6 H 2.817693 2.186859 1.094125 1.781652 1.771884 7 C 2.666417 1.688368 2.542597 2.761579 3.517241 8 C 3.053852 2.459354 3.731288 3.968587 4.555227 9 C 3.427903 3.449075 4.801734 5.230805 5.559177 10 H 3.704769 3.918142 5.395719 5.867117 6.010862 11 H 4.485258 4.341417 5.588286 5.878310 6.440322 12 H 3.171606 3.518846 4.746509 5.332864 5.483946 13 H 3.700860 2.913512 4.157306 4.203939 4.896746 14 H 3.522720 2.210038 2.580181 2.340216 3.601992 15 H 2.815453 2.254963 2.799938 3.174957 3.799032 16 H 2.171614 1.093869 2.160513 2.494909 2.491074 17 H 1.093842 2.201879 3.516149 4.370061 3.743179 18 H 1.095441 2.182193 2.844712 3.854277 3.172330 19 H 1.095283 2.137530 2.738892 3.744370 2.496025 6 7 8 9 10 6 H 0.000000 7 C 2.782580 0.000000 8 C 4.101904 1.418630 0.000000 9 C 4.994213 2.563264 1.455657 0.000000 10 H 5.716677 3.388281 2.135338 1.096469 0.000000 11 H 5.725353 3.135236 2.040226 1.112432 1.746528 12 H 4.724858 2.749403 2.147490 1.092033 1.820269 13 H 4.737387 2.150854 1.093371 2.176735 2.459163 14 H 2.925452 1.092513 2.100423 3.428041 4.227110 15 H 2.598861 1.091508 2.127403 2.770597 3.741657 16 H 3.081097 2.256160 2.597162 3.708084 3.953597 17 H 3.853247 3.004741 2.862118 2.896729 2.894320 18 H 2.674088 2.872150 3.429218 3.578539 4.034559 19 H 3.085504 3.608469 4.049072 4.463578 4.610085 11 12 13 14 15 11 H 0.000000 12 H 1.776860 0.000000 13 H 2.546729 3.094905 0.000000 14 H 3.794595 3.754168 2.406252 0.000000 15 H 3.265123 2.549146 3.074755 1.824447 0.000000 16 H 4.578571 4.047617 2.624388 2.522077 3.114992 17 H 4.007697 2.739145 3.433428 3.954294 3.258362 18 H 4.552783 3.003416 4.289783 3.793013 2.584894 19 H 5.541352 4.219160 4.557083 4.321830 3.792575 16 17 18 19 16 H 0.000000 17 H 2.505877 0.000000 18 H 3.088622 1.780818 0.000000 19 H 2.537905 1.760500 1.762367 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.739781 1.514344 -0.027795 2 6 0 -0.942188 0.057062 0.370835 3 6 0 -2.275914 -0.519136 -0.114099 4 1 0 -2.424988 -1.554642 0.202807 5 1 0 -3.076305 0.086442 0.327298 6 1 0 -2.369811 -0.461039 -1.202637 7 6 0 0.220684 -0.956369 -0.315658 8 6 0 1.425932 -0.606106 0.345557 9 6 0 2.457593 0.285940 -0.163232 10 1 0 2.865720 0.948634 0.609111 11 1 0 3.302146 -0.388784 -0.425881 12 1 0 2.174966 0.824185 -1.070398 13 1 0 1.584458 -1.016601 1.346469 14 1 0 -0.133555 -1.955735 -0.052283 15 1 0 0.204831 -0.761647 -1.389540 16 1 0 -0.860192 -0.068210 1.454409 17 1 0 0.162564 1.961528 0.399160 18 1 0 -0.715662 1.638251 -1.115938 19 1 0 -1.592131 2.093205 0.343773 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0514675 2.0715119 1.7047820 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.1635992345 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.60D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.000207 0.000320 -0.003996 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167064087 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0104 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 -0.000066297 0.000398429 0.000141791 2 6 -0.000971943 0.000516108 0.000121259 3 6 0.000582280 -0.000220305 0.000120881 4 1 -0.000152788 -0.000040724 0.000049452 5 1 0.000143958 -0.000198259 -0.000075177 6 1 0.000036369 0.000218742 -0.000035916 7 6 0.000166755 -0.000174690 0.000757495 8 6 0.000383701 -0.000776328 -0.000065203 9 6 0.001500627 0.001583135 -0.000448067 10 1 -0.000587699 -0.000351314 0.000100924 11 1 -0.000546405 -0.000727752 -0.000041526 12 1 -0.000150001 -0.000196502 -0.000097710 13 1 0.000076621 0.000120259 0.000107714 14 1 -0.000111666 0.000355394 -0.000181845 15 1 -0.000097116 -0.000124220 -0.000284897 16 1 -0.000029827 -0.000294557 -0.000102311 17 1 -0.000260268 0.000097193 0.000021744 18 1 0.000058329 0.000164525 0.000026597 19 1 0.000025371 -0.000349134 -0.000115207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583135 RMS 0.000425753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828679 RMS 0.000343132 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.10D-04 DEPred=-3.25D-04 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 2.8434D+00 9.8833D-01 Trust test= 6.46D-01 RLast= 3.29D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00191 0.00256 0.00262 0.00287 0.00669 Eigenvalues --- 0.02133 0.03325 0.03801 0.04479 0.04929 Eigenvalues --- 0.05108 0.05249 0.05543 0.05734 0.05810 Eigenvalues --- 0.06080 0.06551 0.07343 0.11877 0.13090 Eigenvalues --- 0.15043 0.15686 0.15887 0.16000 0.16000 Eigenvalues --- 0.16009 0.16025 0.16108 0.16230 0.16444 Eigenvalues --- 0.17383 0.19164 0.21628 0.22320 0.28382 Eigenvalues --- 0.28681 0.28808 0.31287 0.31755 0.31888 Eigenvalues --- 0.32022 0.32139 0.32148 0.32162 0.32173 Eigenvalues --- 0.32197 0.32206 0.32254 0.32886 0.34572 Eigenvalues --- 0.34815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.57549979D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44920 0.07049 -0.40532 -0.11436 Iteration 1 RMS(Cart)= 0.04205179 RMS(Int)= 0.00115733 Iteration 2 RMS(Cart)= 0.00132269 RMS(Int)= 0.00008136 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00008135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88054 -0.00006 -0.00145 -0.00004 -0.00149 2.87905 R2 2.06706 0.00023 -0.00200 0.00167 -0.00034 2.06672 R3 2.07008 0.00015 -0.00219 0.00168 -0.00051 2.06957 R4 2.06978 0.00033 -0.00074 0.00144 0.00070 2.07048 R5 2.89442 0.00059 0.00197 0.00144 0.00341 2.89783 R6 3.19055 -0.00055 0.01163 -0.00376 0.00786 3.19842 R7 2.06711 0.00021 -0.00150 0.00154 0.00004 2.06716 R8 2.06571 0.00005 -0.00096 0.00066 -0.00030 2.06541 R9 2.07197 0.00025 -0.00183 0.00192 0.00009 2.07207 R10 2.06760 0.00020 -0.00169 0.00158 -0.00011 2.06749 R11 2.68082 -0.00054 -0.00201 -0.00135 -0.00336 2.67747 R12 2.06455 -0.00024 -0.00021 -0.00150 -0.00171 2.06284 R13 2.06265 -0.00003 -0.00126 0.00068 -0.00058 2.06207 R14 2.75079 0.00041 -0.00298 0.00393 0.00095 2.75174 R15 2.06617 -0.00006 0.00092 -0.00084 0.00007 2.06625 R16 2.07203 0.00055 0.00146 0.00257 0.00403 2.07605 R17 2.10219 -0.00024 -0.00030 -0.00108 -0.00138 2.10081 R18 2.06364 -0.00012 -0.00196 -0.00084 -0.00280 2.06084 A1 1.98046 -0.00018 0.00505 -0.00347 0.00157 1.98204 A2 1.95070 -0.00008 -0.00022 -0.00004 -0.00028 1.95042 A3 1.88937 0.00007 -0.00664 0.00372 -0.00292 1.88645 A4 1.90003 0.00008 0.00200 -0.00121 0.00077 1.90080 A5 1.86867 0.00004 -0.00037 -0.00033 -0.00069 1.86798 A6 1.86956 0.00009 -0.00012 0.00166 0.00151 1.87107 A7 1.97412 0.00019 0.00056 0.00037 0.00092 1.97503 A8 1.95633 -0.00079 0.00107 -0.00386 -0.00282 1.95352 A9 1.93755 0.00010 0.00198 -0.00159 0.00036 1.93791 A10 1.81853 0.00052 -0.00759 0.00441 -0.00318 1.81535 A11 1.91327 -0.00020 -0.00229 0.00148 -0.00078 1.91249 A12 1.85710 0.00021 0.00611 -0.00048 0.00559 1.86269 A13 1.96419 -0.00022 0.00239 -0.00258 -0.00019 1.96400 A14 1.87593 0.00011 -0.00479 0.00324 -0.00157 1.87436 A15 1.94953 -0.00007 -0.00217 0.00088 -0.00130 1.94823 A16 1.88277 0.00004 0.00128 -0.00079 0.00049 1.88327 A17 1.90395 0.00012 0.00244 -0.00110 0.00134 1.90529 A18 1.88446 0.00003 0.00085 0.00048 0.00131 1.88576 A19 1.82083 -0.00183 -0.00919 -0.01130 -0.02065 1.80018 A20 1.80053 0.00094 -0.01083 0.01664 0.00587 1.80640 A21 1.85767 0.00030 0.00054 -0.00500 -0.00464 1.85302 A22 1.97030 0.00037 0.00199 0.00651 0.00836 1.97866 A23 2.01181 0.00034 0.01092 -0.00711 0.00342 2.01523 A24 1.97758 -0.00021 0.00300 0.00103 0.00398 1.98156 A25 2.20249 0.00005 0.01025 -0.00540 0.00483 2.20733 A26 2.04560 -0.00013 -0.00371 0.00331 -0.00043 2.04517 A27 2.03453 0.00007 -0.00654 0.00199 -0.00456 2.02996 A28 1.96923 -0.00052 -0.00386 -0.00723 -0.01118 1.95805 A29 1.82234 -0.00001 0.00466 -0.00212 0.00228 1.82461 A30 1.99213 0.00044 0.00816 0.00177 0.00981 2.00194 A31 1.82379 -0.00040 -0.01137 -0.00627 -0.01790 1.80589 A32 1.96447 0.00010 -0.00107 -0.00008 -0.00114 1.96333 A33 1.87476 0.00036 0.00307 0.01452 0.01731 1.89207 D1 3.04082 -0.00002 0.00352 0.01922 0.02274 3.06356 D2 -1.19256 0.00023 -0.00510 0.02246 0.01735 -1.17521 D3 0.88162 0.00003 0.00460 0.01822 0.02280 0.90442 D4 -1.08568 -0.00011 0.00982 0.01492 0.02475 -1.06093 D5 0.96413 0.00013 0.00121 0.01815 0.01936 0.98348 D6 3.03830 -0.00006 0.01090 0.01392 0.02481 3.06312 D7 0.96923 -0.00000 0.00534 0.01925 0.02461 0.99384 D8 3.01903 0.00024 -0.00328 0.02249 0.01921 3.03825 D9 -1.18998 0.00005 0.00641 0.01825 0.02467 -1.16531 D10 -3.11097 -0.00020 0.00129 0.00820 0.00949 -3.10147 D11 -1.04049 -0.00021 0.00118 0.00780 0.00898 -1.03151 D12 1.02356 -0.00014 -0.00207 0.01090 0.00886 1.03242 D13 1.04321 0.00032 0.00471 0.00980 0.01452 1.05773 D14 3.11369 0.00031 0.00461 0.00941 0.01401 3.12769 D15 -1.10544 0.00038 0.00136 0.01251 0.01388 -1.09156 D16 -0.93848 -0.00009 0.00253 0.00751 0.01003 -0.92844 D17 1.13199 -0.00010 0.00243 0.00712 0.00952 1.14151 D18 -3.08714 -0.00003 -0.00082 0.01022 0.00940 -3.07774 D19 1.20633 -0.00026 0.03533 -0.01193 0.02346 1.22979 D20 -3.01450 -0.00020 0.02912 -0.00236 0.02680 -2.98770 D21 -0.92859 0.00014 0.02765 0.00447 0.03203 -0.89655 D22 -2.93615 -0.00014 0.03170 -0.01081 0.02097 -2.91518 D23 -0.87379 -0.00008 0.02548 -0.00124 0.02431 -0.84949 D24 1.21212 0.00026 0.02402 0.00560 0.02954 1.24166 D25 -0.91471 -0.00005 0.02835 -0.00736 0.02102 -0.89368 D26 1.14765 0.00002 0.02214 0.00221 0.02436 1.17201 D27 -3.04962 0.00035 0.02068 0.00904 0.02960 -3.02003 D28 -1.72009 0.00039 0.02234 0.00812 0.03042 -1.68967 D29 1.38389 0.00031 0.02069 0.00492 0.02552 1.40942 D30 2.62088 0.00014 0.03929 -0.00797 0.03141 2.65228 D31 -0.55833 0.00007 0.03764 -0.01118 0.02651 -0.53182 D32 0.31018 -0.00026 0.02219 -0.00905 0.01316 0.32335 D33 -2.86902 -0.00034 0.02055 -0.01226 0.00827 -2.86075 D34 2.43280 0.00010 -0.07458 -0.00343 -0.07810 2.35470 D35 -1.88050 -0.00061 -0.08751 -0.01532 -0.10281 -1.98331 D36 0.16133 0.00004 -0.07698 0.00185 -0.07499 0.08634 D37 -0.67139 0.00019 -0.07292 -0.00027 -0.07332 -0.74471 D38 1.29849 -0.00053 -0.08585 -0.01215 -0.09803 1.20046 D39 -2.94286 0.00012 -0.07532 0.00501 -0.07021 -3.01307 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.147519 0.001800 NO RMS Displacement 0.042203 0.001200 NO Predicted change in Energy=-7.663198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063569 0.092205 -0.055979 2 6 0 -0.073545 0.025208 1.466042 3 6 0 1.330202 -0.079444 2.074374 4 1 0 1.309100 -0.167211 3.163605 5 1 0 1.794945 -0.987405 1.671989 6 1 0 1.955414 0.773758 1.794836 7 6 0 -0.715597 1.430847 2.156404 8 6 0 -2.093121 1.347091 1.835642 9 6 0 -2.761519 1.992315 0.714336 10 1 0 -3.445977 1.310543 0.191244 11 1 0 -3.443643 2.733387 1.184864 12 1 0 -2.096752 2.521609 0.030790 13 1 0 -2.714892 0.706496 2.466978 14 1 0 -0.510816 1.308064 3.221576 15 1 0 -0.178115 2.265104 1.702693 16 1 0 -0.688749 -0.807861 1.818349 17 1 0 -1.062903 0.088865 -0.500298 18 1 0 0.483769 0.968137 -0.420072 19 1 0 0.457739 -0.795059 -0.432082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523528 0.000000 3 C 2.551561 1.533468 0.000000 4 H 3.509592 2.197828 1.092965 0.000000 5 H 2.757808 2.135194 1.096491 1.770221 0.000000 6 H 2.822467 2.187488 1.094068 1.782323 1.772721 7 C 2.666785 1.692528 2.544210 2.769051 3.519293 8 C 3.045003 2.441857 3.716333 3.953694 4.538029 9 C 3.388618 3.414642 4.783729 5.218468 5.527856 10 H 3.603630 3.827597 5.318847 5.799090 5.911044 11 H 4.465471 4.332535 5.611848 5.909099 6.443942 12 H 3.169127 3.519280 4.762953 5.352019 5.491086 13 H 3.711088 2.905639 4.139399 4.176262 4.882616 14 H 3.524303 2.217843 2.574995 2.343479 3.603739 15 H 2.797774 2.254789 2.812485 3.203471 3.804303 16 H 2.171192 1.093892 2.161551 2.492297 2.494472 17 H 1.093663 2.202130 3.519122 4.372203 3.747597 18 H 1.095171 2.181087 2.834807 3.848756 3.149610 19 H 1.095652 2.134942 2.748748 3.748063 2.500446 6 7 8 9 10 6 H 0.000000 7 C 2.774310 0.000000 8 C 4.089132 1.416853 0.000000 9 C 4.990172 2.565268 1.456158 0.000000 10 H 5.659918 3.366200 2.129695 1.098600 0.000000 11 H 5.775986 3.175332 2.041872 1.111701 1.735446 12 H 4.752566 2.759635 2.153368 1.090551 1.820119 13 H 4.718904 2.149027 1.093410 2.174226 2.465426 14 H 2.898855 1.091606 2.103812 3.438039 4.218778 15 H 2.604716 1.091203 2.127832 2.779432 3.724861 16 H 3.081180 2.264248 2.572232 3.654614 3.838934 17 H 3.853175 2.996599 2.846243 2.825554 2.765822 18 H 2.666334 2.879376 3.445607 3.587160 3.991723 19 H 3.108597 3.609936 4.029673 4.409915 4.478962 11 12 13 14 15 11 H 0.000000 12 H 1.786295 0.000000 13 H 2.506627 3.100281 0.000000 14 H 3.844634 3.764173 2.406086 0.000000 15 H 3.339327 2.557777 3.073861 1.825821 0.000000 16 H 4.531135 4.032767 2.611370 2.545162 3.117249 17 H 3.937156 2.696135 3.451850 3.955199 3.220565 18 H 4.595268 3.045594 4.316821 3.790297 2.574169 19 H 5.503202 4.211883 4.552451 4.325557 3.784993 16 17 18 19 16 H 0.000000 17 H 2.514008 0.000000 18 H 3.088607 1.780940 0.000000 19 H 2.525676 1.760207 1.763429 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.718370 1.514023 -0.039264 2 6 0 -0.927859 0.061323 0.369286 3 6 0 -2.276466 -0.505932 -0.090067 4 1 0 -2.433053 -1.535176 0.242667 5 1 0 -3.062318 0.115580 0.355413 6 1 0 -2.383788 -0.459869 -1.177883 7 6 0 0.212937 -0.966349 -0.342842 8 6 0 1.414260 -0.628194 0.327940 9 6 0 2.440100 0.291015 -0.144399 10 1 0 2.778584 0.976097 0.644913 11 1 0 3.328244 -0.352054 -0.327539 12 1 0 2.194465 0.810982 -1.071005 13 1 0 1.576106 -1.069121 1.315328 14 1 0 -0.154322 -1.964378 -0.096544 15 1 0 0.194517 -0.746726 -1.411556 16 1 0 -0.828653 -0.060287 1.451862 17 1 0 0.206244 1.948873 0.350727 18 1 0 -0.736643 1.636247 -1.127440 19 1 0 -1.546991 2.104519 0.367130 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0258895 2.0942245 1.7165788 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.4852779882 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.61D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001304 -0.000505 0.002196 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167181746 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0104 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 0.000389085 -0.000251511 -0.000002057 2 6 -0.000609817 0.000811418 0.000387919 3 6 -0.000048890 -0.000198688 -0.000199936 4 1 -0.000185222 0.000019416 0.000086569 5 1 0.000151425 -0.000177328 -0.000047389 6 1 0.000078288 0.000142422 0.000001892 7 6 0.000543175 -0.000369902 0.000110584 8 6 -0.000143019 -0.000433747 0.000242852 9 6 -0.000512045 0.000967339 0.000753567 10 1 0.000074178 -0.000354400 -0.000136094 11 1 0.000120873 -0.000159567 -0.000312755 12 1 0.000236217 -0.000134113 -0.000233492 13 1 0.000171205 -0.000091858 -0.000146590 14 1 -0.000137936 0.000446055 -0.000020691 15 1 -0.000012701 -0.000019002 -0.000105054 16 1 -0.000007458 -0.000279320 -0.000059686 17 1 -0.000097290 -0.000027571 -0.000051922 18 1 0.000040835 0.000233156 -0.000015962 19 1 -0.000050904 -0.000122799 -0.000251756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967339 RMS 0.000296673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529616 RMS 0.000164251 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.18D-04 DEPred=-7.66D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.8434D+00 7.2957D-01 Trust test= 1.54D+00 RLast= 2.43D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00104 0.00260 0.00266 0.00307 0.00686 Eigenvalues --- 0.02113 0.03357 0.03765 0.04420 0.05097 Eigenvalues --- 0.05203 0.05252 0.05515 0.05758 0.05839 Eigenvalues --- 0.05966 0.06870 0.07245 0.11511 0.13395 Eigenvalues --- 0.15011 0.15674 0.15849 0.16000 0.16003 Eigenvalues --- 0.16025 0.16067 0.16173 0.16231 0.16636 Eigenvalues --- 0.17364 0.19050 0.21078 0.22251 0.28456 Eigenvalues --- 0.28607 0.29080 0.31236 0.31749 0.31890 Eigenvalues --- 0.32024 0.32127 0.32147 0.32163 0.32172 Eigenvalues --- 0.32197 0.32208 0.32295 0.32788 0.34629 Eigenvalues --- 0.34794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-8.42763401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22003 0.59184 -0.33436 -0.26939 -0.20812 Iteration 1 RMS(Cart)= 0.04428954 RMS(Int)= 0.00083749 Iteration 2 RMS(Cart)= 0.00119859 RMS(Int)= 0.00014196 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00014196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87905 0.00032 -0.00109 0.00120 0.00011 2.87916 R2 2.06672 0.00011 -0.00193 0.00177 -0.00015 2.06657 R3 2.06957 0.00021 -0.00236 0.00224 -0.00012 2.06945 R4 2.07048 0.00016 -0.00078 0.00136 0.00058 2.07106 R5 2.89783 -0.00005 0.00406 -0.00157 0.00249 2.90032 R6 3.19842 -0.00019 0.00544 -0.00255 0.00289 3.20131 R7 2.06716 0.00020 -0.00109 0.00145 0.00036 2.06751 R8 2.06541 0.00009 -0.00096 0.00084 -0.00012 2.06528 R9 2.07207 0.00023 -0.00207 0.00232 0.00025 2.07232 R10 2.06749 0.00016 -0.00164 0.00169 0.00005 2.06754 R11 2.67747 0.00003 -0.00045 -0.00151 -0.00196 2.67550 R12 2.06284 -0.00010 0.00028 -0.00137 -0.00109 2.06175 R13 2.06207 0.00002 -0.00101 0.00058 -0.00044 2.06164 R14 2.75174 0.00012 -0.00202 0.00243 0.00041 2.75215 R15 2.06625 -0.00013 0.00094 -0.00106 -0.00012 2.06613 R16 2.07605 0.00024 0.00349 -0.00012 0.00337 2.07942 R17 2.10081 -0.00031 -0.00207 0.00007 -0.00200 2.09881 R18 2.06084 0.00022 -0.00281 0.00127 -0.00154 2.05930 A1 1.98204 -0.00005 0.00570 -0.00450 0.00120 1.98324 A2 1.95042 -0.00011 -0.00027 -0.00058 -0.00087 1.94954 A3 1.88645 0.00033 -0.00732 0.00671 -0.00060 1.88584 A4 1.90080 0.00002 0.00170 -0.00163 0.00004 1.90084 A5 1.86798 -0.00016 -0.00113 -0.00026 -0.00136 1.86661 A6 1.87107 -0.00002 0.00099 0.00065 0.00162 1.87268 A7 1.97503 -0.00008 -0.00103 0.00054 -0.00049 1.97455 A8 1.95352 0.00001 0.00124 -0.00239 -0.00121 1.95231 A9 1.93791 0.00002 0.00038 -0.00050 -0.00019 1.93772 A10 1.81535 0.00007 -0.00688 0.00487 -0.00201 1.81334 A11 1.91249 -0.00007 -0.00421 0.00158 -0.00261 1.90989 A12 1.86269 0.00006 0.01087 -0.00404 0.00678 1.86947 A13 1.96400 -0.00030 0.00216 -0.00392 -0.00176 1.96224 A14 1.87436 0.00015 -0.00415 0.00380 -0.00035 1.87400 A15 1.94823 0.00005 -0.00297 0.00200 -0.00098 1.94724 A16 1.88327 0.00006 0.00130 -0.00042 0.00088 1.88415 A17 1.90529 0.00009 0.00211 -0.00111 0.00099 1.90628 A18 1.88576 -0.00003 0.00163 -0.00021 0.00139 1.88716 A19 1.80018 -0.00053 -0.01220 -0.00348 -0.01586 1.78433 A20 1.80640 0.00052 -0.00385 0.01092 0.00724 1.81365 A21 1.85302 0.00004 0.00340 -0.00513 -0.00196 1.85106 A22 1.97866 -0.00010 -0.00006 0.00390 0.00373 1.98239 A23 2.01523 0.00020 0.01067 -0.00693 0.00309 2.01833 A24 1.98156 -0.00013 0.00013 0.00160 0.00160 1.98316 A25 2.20733 -0.00013 0.01077 -0.00721 0.00352 2.21085 A26 2.04517 -0.00001 -0.00285 0.00203 -0.00086 2.04431 A27 2.02996 0.00014 -0.00801 0.00511 -0.00293 2.02703 A28 1.95805 -0.00036 -0.01002 0.00019 -0.00999 1.94806 A29 1.82461 0.00047 0.01148 -0.00544 0.00554 1.83015 A30 2.00194 -0.00016 0.00730 -0.00195 0.00507 2.00701 A31 1.80589 0.00007 -0.01630 0.00527 -0.01144 1.79445 A32 1.96333 0.00002 -0.00518 0.00276 -0.00245 1.96088 A33 1.89207 0.00003 0.01460 -0.00076 0.01326 1.90533 D1 3.06356 -0.00003 0.01180 0.00138 0.01317 3.07673 D2 -1.17521 0.00001 0.00315 0.00632 0.00945 -1.16576 D3 0.90442 0.00011 0.01786 -0.00073 0.01711 0.92153 D4 -1.06093 -0.00013 0.01817 -0.00473 0.01345 -1.04747 D5 0.98348 -0.00009 0.00953 0.00022 0.00974 0.99322 D6 3.06312 0.00001 0.02423 -0.00683 0.01740 3.08051 D7 0.99384 -0.00002 0.01462 -0.00009 0.01455 1.00839 D8 3.03825 0.00002 0.00597 0.00485 0.01083 3.04908 D9 -1.16531 0.00011 0.02068 -0.00220 0.01849 -1.14681 D10 -3.10147 0.00001 0.00624 0.00261 0.00887 -3.09261 D11 -1.03151 0.00001 0.00644 0.00225 0.00870 -1.02282 D12 1.03242 0.00009 0.00411 0.00549 0.00961 1.04203 D13 1.05773 0.00000 0.00988 0.00204 0.01193 1.06966 D14 3.12769 -0.00000 0.01008 0.00168 0.01175 3.13945 D15 -1.09156 0.00008 0.00775 0.00491 0.01267 -1.07889 D16 -0.92844 -0.00007 0.00274 0.00356 0.00629 -0.92216 D17 1.14151 -0.00008 0.00294 0.00320 0.00612 1.14763 D18 -3.07774 0.00001 0.00061 0.00643 0.00704 -3.07070 D19 1.22979 0.00016 0.05061 -0.00366 0.04710 1.27689 D20 -2.98770 0.00005 0.04410 0.00355 0.04769 -2.94001 D21 -0.89655 0.00017 0.04397 0.00824 0.05206 -0.84449 D22 -2.91518 0.00012 0.04567 -0.00123 0.04458 -2.87060 D23 -0.84949 0.00000 0.03915 0.00598 0.04517 -0.80432 D24 1.24166 0.00012 0.03902 0.01067 0.04953 1.29119 D25 -0.89368 0.00010 0.04243 0.00105 0.04359 -0.85010 D26 1.17201 -0.00002 0.03591 0.00827 0.04418 1.21619 D27 -3.02003 0.00010 0.03578 0.01295 0.04854 -2.97148 D28 -1.68967 0.00016 0.00865 0.01501 0.02361 -1.66606 D29 1.40942 0.00008 0.00309 0.01321 0.01616 1.42558 D30 2.65228 -0.00011 0.01968 0.00257 0.02241 2.67469 D31 -0.53182 -0.00020 0.01411 0.00077 0.01497 -0.51685 D32 0.32335 -0.00003 0.00943 0.00324 0.01267 0.33602 D33 -2.86075 -0.00011 0.00387 0.00143 0.00523 -2.85552 D34 2.35470 -0.00025 -0.07020 0.00309 -0.06724 2.28746 D35 -1.98331 -0.00007 -0.08831 0.00638 -0.08195 -2.06526 D36 0.08634 0.00020 -0.06000 0.00076 -0.05898 0.02736 D37 -0.74471 -0.00016 -0.06465 0.00495 -0.05990 -0.80461 D38 1.20046 0.00001 -0.08276 0.00823 -0.07462 1.12585 D39 -3.01307 0.00028 -0.05444 0.00261 -0.05164 -3.06471 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.136346 0.001800 NO RMS Displacement 0.044352 0.001200 NO Predicted change in Energy=-2.634352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050983 0.116496 -0.064339 2 6 0 -0.082814 0.039572 1.456968 3 6 0 1.311243 -0.103796 2.082760 4 1 0 1.271598 -0.207123 3.170044 5 1 0 1.762008 -1.015558 1.672772 6 1 0 1.956856 0.740914 1.824512 7 6 0 -0.694716 1.460248 2.147688 8 6 0 -2.076382 1.366028 1.853317 9 6 0 -2.767586 1.967879 0.721490 10 1 0 -3.407731 1.238392 0.202929 11 1 0 -3.504728 2.663786 1.175208 12 1 0 -2.129105 2.521664 0.033602 13 1 0 -2.685741 0.744000 2.514508 14 1 0 -0.466476 1.355208 3.209395 15 1 0 -0.164352 2.282843 1.665741 16 1 0 -0.719880 -0.783111 1.795127 17 1 0 -1.043384 0.153971 -0.522222 18 1 0 0.533941 0.973617 -0.414290 19 1 0 0.440205 -0.788378 -0.439919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523584 0.000000 3 C 2.552298 1.534785 0.000000 4 H 3.509300 2.197707 1.092901 0.000000 5 H 2.754276 2.136173 1.096626 1.770845 0.000000 6 H 2.826495 2.187972 1.094094 1.782921 1.773748 7 C 2.667044 1.694059 2.544468 2.773396 3.520035 8 C 3.056301 2.427116 3.699869 3.926518 4.520816 9 C 3.380100 3.386340 4.773022 5.200101 5.506637 10 H 3.549344 3.750315 5.253946 5.726203 5.828115 11 H 4.466936 4.321502 5.628209 5.919018 6.443884 12 H 3.180096 3.517677 4.788327 5.371063 5.508136 13 H 3.739808 2.896522 4.108655 4.122486 4.856648 14 H 3.524823 2.224655 2.560914 2.337376 3.598315 15 H 2.774724 2.254439 2.836782 3.244196 3.819732 16 H 2.171251 1.094081 2.160941 2.487598 2.495750 17 H 1.093581 2.202948 3.520887 4.372912 3.749136 18 H 1.095107 2.180467 2.828477 3.845222 3.133815 19 H 1.095958 2.134768 2.755226 3.749787 2.502446 6 7 8 9 10 6 H 0.000000 7 C 2.766354 0.000000 8 C 4.081496 1.415815 0.000000 9 C 5.004244 2.566811 1.456373 0.000000 10 H 5.626350 3.345408 2.124279 1.100382 0.000000 11 H 5.826486 3.207864 2.045527 1.110642 1.728144 12 H 4.803489 2.766484 2.156301 1.089736 1.819435 13 H 4.693592 2.147498 1.093348 2.172439 2.471658 14 H 2.857935 1.091031 2.104961 3.443856 4.207549 15 H 2.627219 1.090972 2.128753 2.787049 3.708127 16 H 3.080330 2.271033 2.542102 3.593569 3.721036 17 H 3.853973 2.992716 2.859957 2.794630 2.700361 18 H 2.662907 2.882731 3.479916 3.630239 3.998480 19 H 3.125158 3.611104 4.029095 4.385858 4.396324 11 12 13 14 15 11 H 0.000000 12 H 1.793266 0.000000 13 H 2.479928 3.102390 0.000000 14 H 3.883461 3.769696 2.404491 0.000000 15 H 3.397624 2.565378 3.073409 1.826103 0.000000 16 H 4.474458 4.001302 2.591174 2.576194 3.118561 17 H 3.903672 2.663400 3.502457 3.962418 3.176787 18 H 4.657684 3.112695 4.358547 3.778563 2.555038 19 H 5.485305 4.216865 4.566001 4.328339 3.772492 16 17 18 19 16 H 0.000000 17 H 2.520493 0.000000 18 H 3.088638 1.780849 0.000000 19 H 2.518185 1.759498 1.764673 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.719664 1.516606 -0.055605 2 6 0 -0.912144 0.064740 0.364331 3 6 0 -2.272021 -0.509330 -0.056079 4 1 0 -2.417730 -1.534652 0.293089 5 1 0 -3.047359 0.116935 0.401337 6 1 0 -2.404316 -0.476269 -1.141642 7 6 0 0.210756 -0.961610 -0.381011 8 6 0 1.407312 -0.647868 0.307722 9 6 0 2.432078 0.296734 -0.114891 10 1 0 2.708015 0.985792 0.697451 11 1 0 3.349841 -0.315998 -0.240570 12 1 0 2.220221 0.819219 -1.047442 13 1 0 1.564682 -1.127321 1.277655 14 1 0 -0.166418 -1.962747 -0.166969 15 1 0 0.195588 -0.706137 -1.441541 16 1 0 -0.786537 -0.051236 1.444972 17 1 0 0.219331 1.953652 0.295391 18 1 0 -0.782048 1.635442 -1.142456 19 1 0 -1.531173 2.107692 0.383933 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9951197 2.1082607 1.7228320 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.6467671947 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002665 -0.000607 -0.000242 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167210463 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0104 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 0.000294171 -0.000226484 0.000054394 2 6 -0.000157494 0.000567910 0.000397296 3 6 -0.000357786 -0.000241867 -0.000243307 4 1 -0.000055434 0.000015486 0.000091669 5 1 0.000115826 -0.000061564 0.000031055 6 1 0.000070138 0.000072015 0.000034902 7 6 0.000763198 -0.000152524 -0.000277349 8 6 -0.000414837 -0.000456512 0.000255475 9 6 -0.001734444 0.000267573 0.001243241 10 1 0.000512383 -0.000244126 -0.000240936 11 1 0.000517772 0.000377190 -0.000481255 12 1 0.000382380 -0.000030844 -0.000323870 13 1 0.000195218 -0.000209199 -0.000222439 14 1 -0.000081609 0.000406950 0.000021960 15 1 0.000041737 0.000066685 0.000000930 16 1 0.000052110 -0.000319810 -0.000123587 17 1 -0.000071976 -0.000014718 -0.000050433 18 1 0.000020947 0.000155907 -0.000016756 19 1 -0.000092300 0.000027935 -0.000150989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734444 RMS 0.000385179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802507 RMS 0.000196375 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.87D-05 DEPred=-2.63D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.8434D+00 6.8225D-01 Trust test= 1.09D+00 RLast= 2.27D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00083 0.00260 0.00273 0.00337 0.00683 Eigenvalues --- 0.02084 0.03341 0.03758 0.04511 0.05099 Eigenvalues --- 0.05252 0.05264 0.05373 0.05757 0.05852 Eigenvalues --- 0.06057 0.07156 0.07802 0.11115 0.13058 Eigenvalues --- 0.15010 0.15617 0.15916 0.16000 0.16013 Eigenvalues --- 0.16031 0.16081 0.16195 0.16207 0.16670 Eigenvalues --- 0.17388 0.18711 0.20360 0.23230 0.28456 Eigenvalues --- 0.28675 0.29085 0.31309 0.31743 0.31971 Eigenvalues --- 0.32062 0.32133 0.32146 0.32163 0.32174 Eigenvalues --- 0.32199 0.32217 0.32458 0.32865 0.34683 Eigenvalues --- 0.34807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-7.69379303D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47669 0.91245 0.44779 -0.44079 -0.21080 RFO-DIIS coefs: -0.18534 Iteration 1 RMS(Cart)= 0.02063850 RMS(Int)= 0.00020643 Iteration 2 RMS(Cart)= 0.00024633 RMS(Int)= 0.00014160 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87916 0.00016 -0.00096 0.00107 0.00011 2.87926 R2 2.06657 0.00009 -0.00169 0.00155 -0.00014 2.06643 R3 2.06945 0.00014 -0.00223 0.00197 -0.00025 2.06920 R4 2.07106 -0.00001 -0.00091 0.00111 0.00020 2.07126 R5 2.90032 -0.00022 0.00345 -0.00178 0.00167 2.90199 R6 3.20131 -0.00005 0.00123 -0.00186 -0.00063 3.20068 R7 2.06751 0.00017 -0.00104 0.00122 0.00017 2.06768 R8 2.06528 0.00009 -0.00085 0.00075 -0.00010 2.06519 R9 2.07232 0.00009 -0.00213 0.00201 -0.00012 2.07220 R10 2.06754 0.00009 -0.00153 0.00145 -0.00008 2.06746 R11 2.67550 0.00050 0.00091 -0.00120 -0.00029 2.67521 R12 2.06175 -0.00003 0.00115 -0.00122 -0.00008 2.06167 R13 2.06164 0.00007 -0.00073 0.00050 -0.00023 2.06141 R14 2.75215 0.00015 -0.00192 0.00198 0.00006 2.75221 R15 2.06613 -0.00012 0.00102 -0.00094 0.00007 2.06620 R16 2.07942 -0.00002 0.00214 -0.00053 0.00161 2.08103 R17 2.09881 -0.00030 -0.00148 0.00025 -0.00122 2.09758 R18 2.05930 0.00041 -0.00181 0.00135 -0.00046 2.05884 A1 1.98324 -0.00003 0.00476 -0.00399 0.00076 1.98400 A2 1.94954 -0.00007 0.00006 -0.00052 -0.00049 1.94906 A3 1.88584 0.00025 -0.00682 0.00605 -0.00077 1.88507 A4 1.90084 0.00000 0.00160 -0.00144 0.00013 1.90097 A5 1.86661 -0.00012 -0.00044 -0.00015 -0.00057 1.86604 A6 1.87268 -0.00003 0.00056 0.00040 0.00094 1.87362 A7 1.97455 0.00007 -0.00100 0.00071 -0.00030 1.97425 A8 1.95231 -0.00014 0.00066 -0.00216 -0.00155 1.95076 A9 1.93772 -0.00000 -0.00009 -0.00033 -0.00049 1.93723 A10 1.81334 0.00006 -0.00455 0.00426 -0.00029 1.81305 A11 1.90989 -0.00014 -0.00306 0.00143 -0.00162 1.90827 A12 1.86947 0.00016 0.00844 -0.00389 0.00451 1.87398 A13 1.96224 -0.00013 0.00270 -0.00336 -0.00067 1.96158 A14 1.87400 0.00017 -0.00353 0.00331 -0.00023 1.87377 A15 1.94724 0.00005 -0.00267 0.00186 -0.00082 1.94642 A16 1.88415 -0.00003 0.00090 -0.00039 0.00051 1.88466 A17 1.90628 -0.00001 0.00157 -0.00101 0.00056 1.90684 A18 1.88716 -0.00006 0.00106 -0.00030 0.00073 1.88789 A19 1.78433 -0.00015 -0.00415 -0.00215 -0.00643 1.77789 A20 1.81365 0.00034 -0.00580 0.00862 0.00294 1.81658 A21 1.85106 0.00000 0.00529 -0.00460 0.00056 1.85162 A22 1.98239 -0.00018 -0.00326 0.00334 -0.00005 1.98234 A23 2.01833 0.00016 0.00883 -0.00602 0.00228 2.02061 A24 1.98316 -0.00012 -0.00128 0.00147 0.00005 1.98322 A25 2.21085 -0.00029 0.00918 -0.00662 0.00252 2.21337 A26 2.04431 0.00007 -0.00277 0.00169 -0.00111 2.04320 A27 2.02703 0.00022 -0.00637 0.00487 -0.00154 2.02550 A28 1.94806 -0.00024 -0.00600 0.00129 -0.00487 1.94319 A29 1.83015 0.00080 0.01078 -0.00526 0.00497 1.83512 A30 2.00701 -0.00044 0.00407 -0.00217 0.00154 2.00855 A31 1.79445 0.00038 -0.01072 0.00632 -0.00472 1.78973 A32 1.96088 -0.00007 -0.00467 0.00280 -0.00193 1.95895 A33 1.90533 -0.00028 0.00873 -0.00281 0.00521 1.91054 D1 3.07673 -0.00003 0.00938 -0.00052 0.00886 3.08558 D2 -1.16576 -0.00000 0.00333 0.00391 0.00723 -1.15853 D3 0.92153 0.00010 0.01428 -0.00268 0.01158 0.93311 D4 -1.04747 -0.00011 0.01517 -0.00594 0.00924 -1.03824 D5 0.99322 -0.00008 0.00912 -0.00151 0.00761 1.00084 D6 3.08051 0.00003 0.02007 -0.00810 0.01196 3.09247 D7 1.00839 -0.00003 0.01159 -0.00199 0.00962 1.01801 D8 3.04908 -0.00000 0.00554 0.00245 0.00800 3.05708 D9 -1.14681 0.00010 0.01649 -0.00415 0.01235 -1.13447 D10 -3.09261 -0.00003 0.00397 0.00142 0.00540 -3.08721 D11 -1.02282 -0.00003 0.00439 0.00110 0.00549 -1.01733 D12 1.04203 0.00003 0.00192 0.00384 0.00577 1.04780 D13 1.06966 0.00006 0.00676 0.00087 0.00764 1.07730 D14 3.13945 0.00006 0.00718 0.00056 0.00774 -3.13600 D15 -1.07889 0.00012 0.00471 0.00329 0.00802 -1.07087 D16 -0.92216 -0.00009 0.00074 0.00259 0.00332 -0.91884 D17 1.14763 -0.00009 0.00116 0.00228 0.00341 1.15105 D18 -3.07070 -0.00003 -0.00131 0.00501 0.00369 -3.06701 D19 1.27689 0.00017 0.02776 -0.00303 0.02486 1.30175 D20 -2.94001 0.00004 0.02023 0.00306 0.02334 -2.91666 D21 -0.84449 0.00006 0.01842 0.00675 0.02506 -0.81943 D22 -2.87060 0.00021 0.02401 -0.00065 0.02347 -2.84713 D23 -0.80432 0.00008 0.01648 0.00544 0.02196 -0.78236 D24 1.29119 0.00011 0.01467 0.00913 0.02368 1.31487 D25 -0.85010 0.00015 0.02208 0.00128 0.02342 -0.82667 D26 1.21619 0.00002 0.01455 0.00737 0.02191 1.23810 D27 -2.97148 0.00005 0.01274 0.01106 0.02363 -2.94785 D28 -1.66606 0.00008 -0.00908 0.01471 0.00561 -1.66045 D29 1.42558 0.00002 -0.01098 0.01340 0.00233 1.42791 D30 2.67469 -0.00015 0.00111 0.00452 0.00577 2.68047 D31 -0.51685 -0.00022 -0.00079 0.00321 0.00249 -0.51436 D32 0.33602 0.00006 -0.00175 0.00507 0.00330 0.33931 D33 -2.85552 -0.00001 -0.00365 0.00376 0.00001 -2.85551 D34 2.28746 -0.00042 -0.02582 0.00423 -0.02168 2.26579 D35 -2.06526 0.00034 -0.03593 0.00937 -0.02667 -2.09193 D36 0.02736 0.00029 -0.01711 0.00100 -0.01580 0.01156 D37 -0.80461 -0.00035 -0.02388 0.00561 -0.01843 -0.82304 D38 1.12585 0.00041 -0.03399 0.01075 -0.02342 1.10243 D39 -3.06471 0.00036 -0.01517 0.00238 -0.01256 -3.07727 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.061454 0.001800 NO RMS Displacement 0.020637 0.001200 NO Predicted change in Energy=-7.252772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041761 0.127342 -0.068699 2 6 0 -0.086308 0.046331 1.452134 3 6 0 1.302083 -0.115038 2.088220 4 1 0 1.252020 -0.226468 3.174220 5 1 0 1.747469 -1.027648 1.674430 6 1 0 1.956742 0.726144 1.841669 7 6 0 -0.684958 1.473638 2.139968 8 6 0 -2.068980 1.373659 1.859636 9 6 0 -2.774514 1.957634 0.727242 10 1 0 -3.400420 1.209520 0.216084 11 1 0 -3.528894 2.637712 1.175003 12 1 0 -2.149164 2.516552 0.031869 13 1 0 -2.669870 0.757173 2.533706 14 1 0 -0.446389 1.377758 3.200229 15 1 0 -0.158749 2.291352 1.645594 16 1 0 -0.733404 -0.771860 1.782346 17 1 0 -1.029383 0.186491 -0.534380 18 1 0 0.563383 0.973256 -0.411039 19 1 0 0.433069 -0.786897 -0.442940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523640 0.000000 3 C 2.552835 1.535668 0.000000 4 H 3.509355 2.197982 1.092849 0.000000 5 H 2.752061 2.136722 1.096562 1.771082 0.000000 6 H 2.828795 2.188135 1.094053 1.783199 1.774133 7 C 2.665413 1.693725 2.544583 2.777035 3.519923 8 C 3.062907 2.420505 3.692226 3.913768 4.512854 9 C 3.383996 3.377129 4.771464 5.193359 5.500672 10 H 3.540170 3.723461 5.231910 5.697177 5.799349 11 H 4.473125 4.317807 5.634708 5.920940 6.443934 12 H 3.187411 3.517744 4.802599 5.382061 5.517527 13 H 3.751821 2.889618 4.090920 4.093780 4.841159 14 H 3.523231 2.226701 2.553852 2.336410 3.595421 15 H 2.763227 2.254505 2.849677 3.265942 3.827565 16 H 2.171014 1.094171 2.160598 2.485292 2.496358 17 H 1.093506 2.203469 3.522029 4.373677 3.750184 18 H 1.094973 2.180069 2.824245 3.842869 3.123276 19 H 1.096063 2.134321 2.759231 3.750815 2.503770 6 7 8 9 10 6 H 0.000000 7 C 2.761577 0.000000 8 C 4.077503 1.415662 0.000000 9 C 5.014309 2.568324 1.456407 0.000000 10 H 5.619196 3.338386 2.121541 1.101233 0.000000 11 H 5.847284 3.220900 2.048878 1.109994 1.725040 12 H 4.831087 2.770496 2.157166 1.089493 1.818766 13 H 4.678186 2.146679 1.093388 2.171491 2.471779 14 H 2.836429 1.090991 2.104758 3.445590 4.202347 15 H 2.638867 1.090851 2.130013 2.792305 3.704361 16 H 3.079679 2.274314 2.528436 3.567844 3.673148 17 H 3.854060 2.987895 2.867306 2.788211 2.689164 18 H 2.660302 2.883812 3.499374 3.661453 4.020054 19 H 3.135333 3.609906 4.028661 4.380681 4.372143 11 12 13 14 15 11 H 0.000000 12 H 1.795853 0.000000 13 H 2.473949 3.102538 0.000000 14 H 3.897545 3.772903 2.402758 0.000000 15 H 3.420424 2.572271 3.073789 1.826001 0.000000 16 H 4.450709 3.985248 2.579222 2.591067 3.119647 17 H 3.895899 2.646457 3.525625 3.963119 3.152893 18 H 4.693897 3.152117 4.378601 3.771541 2.547271 19 H 5.481135 4.219733 4.568677 4.328032 3.766675 16 17 18 19 16 H 0.000000 17 H 2.524532 0.000000 18 H 3.088370 1.780763 0.000000 19 H 2.512526 1.759151 1.765259 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.724182 1.517832 -0.063782 2 6 0 -0.905443 0.066069 0.361668 3 6 0 -2.269605 -0.513927 -0.039508 4 1 0 -2.408467 -1.537107 0.318457 5 1 0 -3.040760 0.113984 0.422548 6 1 0 -2.413409 -0.488414 -1.123769 7 6 0 0.210302 -0.955677 -0.399811 8 6 0 1.404439 -0.654543 0.298367 9 6 0 2.431949 0.297610 -0.100066 10 1 0 2.685280 0.982155 0.724516 11 1 0 3.358680 -0.303828 -0.207442 12 1 0 2.233796 0.828481 -1.030607 13 1 0 1.556548 -1.150440 1.260887 14 1 0 -0.170035 -1.958818 -0.201537 15 1 0 0.197124 -0.683942 -1.456193 16 1 0 -0.767360 -0.046222 1.441267 17 1 0 0.221451 1.957145 0.265666 18 1 0 -0.811080 1.635053 -1.148990 19 1 0 -1.526535 2.107766 0.393996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9849737 2.1112735 1.7243340 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.6829167509 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.66D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001375 -0.000310 -0.000409 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167218128 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0104 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 0.000303432 -0.000352884 0.000112540 2 6 0.000234118 0.000506038 0.000402749 3 6 -0.000644363 -0.000245768 -0.000377839 4 1 -0.000023755 0.000024111 0.000113578 5 1 0.000152327 -0.000067823 0.000057129 6 1 0.000104918 0.000057041 0.000053493 7 6 0.000691060 -0.000122168 -0.000247276 8 6 -0.000602780 -0.000393164 0.000469586 9 6 -0.002062174 -0.000369102 0.000984366 10 1 0.000745003 -0.000142876 -0.000267565 11 1 0.000696064 0.000644602 -0.000361817 12 1 0.000404664 0.000129689 -0.000294075 13 1 0.000227223 -0.000171355 -0.000213459 14 1 -0.000048291 0.000395085 -0.000038166 15 1 0.000005717 0.000107286 -0.000017503 16 1 0.000003770 -0.000291165 -0.000117543 17 1 -0.000123949 0.000012416 -0.000043667 18 1 0.000023102 0.000180055 -0.000044168 19 1 -0.000086085 0.000099982 -0.000170363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062174 RMS 0.000428655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633688 RMS 0.000225027 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -7.66D-06 DEPred=-7.25D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 2.8434D+00 2.8327D-01 Trust test= 1.06D+00 RLast= 9.44D-02 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00069 0.00261 0.00276 0.00337 0.00679 Eigenvalues --- 0.02089 0.03335 0.03827 0.04516 0.05108 Eigenvalues --- 0.05260 0.05270 0.05370 0.05760 0.05855 Eigenvalues --- 0.06111 0.07117 0.07925 0.11029 0.13121 Eigenvalues --- 0.15004 0.15623 0.15940 0.16000 0.16008 Eigenvalues --- 0.16033 0.16103 0.16212 0.16259 0.16654 Eigenvalues --- 0.17396 0.18695 0.20315 0.23450 0.28451 Eigenvalues --- 0.28712 0.29144 0.31311 0.31741 0.31987 Eigenvalues --- 0.32094 0.32131 0.32147 0.32163 0.32174 Eigenvalues --- 0.32199 0.32232 0.32500 0.32792 0.34645 Eigenvalues --- 0.34780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-7.31931404D-05. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.32657 1.25643 -0.52833 0.52672 -0.43068 RFO-DIIS coefs: -0.15071 0.00000 Iteration 1 RMS(Cart)= 0.02627832 RMS(Int)= 0.00024282 Iteration 2 RMS(Cart)= 0.00033829 RMS(Int)= 0.00008029 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87926 0.00015 0.00052 0.00011 0.00062 2.87988 R2 2.06643 0.00013 -0.00110 0.00127 0.00017 2.06659 R3 2.06920 0.00017 -0.00150 0.00145 -0.00004 2.06916 R4 2.07126 -0.00006 -0.00026 0.00012 -0.00013 2.07112 R5 2.90199 -0.00041 0.00313 -0.00212 0.00102 2.90301 R6 3.20068 0.00005 -0.00471 -0.00082 -0.00554 3.19514 R7 2.06768 0.00018 -0.00041 0.00083 0.00042 2.06810 R8 2.06519 0.00011 -0.00054 0.00063 0.00009 2.06527 R9 2.07220 0.00010 -0.00143 0.00117 -0.00026 2.07194 R10 2.06746 0.00009 -0.00096 0.00097 0.00002 2.06748 R11 2.67521 0.00054 0.00110 0.00082 0.00192 2.67713 R12 2.06167 -0.00008 0.00200 -0.00169 0.00030 2.06198 R13 2.06141 0.00009 -0.00074 0.00074 0.00000 2.06141 R14 2.75221 0.00016 -0.00222 0.00248 0.00026 2.75247 R15 2.06620 -0.00016 0.00088 -0.00092 -0.00005 2.06616 R16 2.08103 -0.00020 0.00122 -0.00081 0.00041 2.08144 R17 2.09758 -0.00022 -0.00173 0.00009 -0.00163 2.09595 R18 2.05884 0.00049 0.00053 0.00049 0.00102 2.05987 A1 1.98400 -0.00008 0.00276 -0.00255 0.00021 1.98421 A2 1.94906 -0.00005 -0.00085 0.00011 -0.00076 1.94829 A3 1.88507 0.00032 -0.00374 0.00416 0.00042 1.88549 A4 1.90097 -0.00000 0.00110 -0.00136 -0.00026 1.90071 A5 1.86604 -0.00012 -0.00034 -0.00024 -0.00057 1.86547 A6 1.87362 -0.00007 0.00099 0.00008 0.00105 1.87467 A7 1.97425 0.00011 -0.00124 0.00146 0.00018 1.97444 A8 1.95076 -0.00020 -0.00244 -0.00161 -0.00405 1.94671 A9 1.93723 0.00000 -0.00067 -0.00069 -0.00138 1.93585 A10 1.81305 0.00010 -0.00021 0.00210 0.00186 1.81492 A11 1.90827 -0.00015 -0.00323 0.00060 -0.00267 1.90560 A12 1.87398 0.00014 0.00840 -0.00184 0.00658 1.88055 A13 1.96158 -0.00010 0.00023 -0.00116 -0.00094 1.96064 A14 1.87377 0.00022 -0.00186 0.00259 0.00073 1.87450 A15 1.94642 0.00009 -0.00238 0.00168 -0.00071 1.94572 A16 1.88466 -0.00006 0.00148 -0.00103 0.00045 1.88511 A17 1.90684 -0.00005 0.00171 -0.00168 0.00002 1.90686 A18 1.88789 -0.00010 0.00096 -0.00039 0.00055 1.88844 A19 1.77789 -0.00008 0.00037 -0.00313 -0.00275 1.77514 A20 1.81658 0.00031 -0.00530 0.00926 0.00374 1.82032 A21 1.85162 -0.00002 0.00689 -0.00484 0.00222 1.85384 A22 1.98234 -0.00015 -0.00840 0.00582 -0.00279 1.97955 A23 2.02061 0.00009 0.00824 -0.00671 0.00177 2.02238 A24 1.98322 -0.00011 -0.00165 0.00021 -0.00149 1.98173 A25 2.21337 -0.00058 0.00884 -0.00824 0.00059 2.21396 A26 2.04320 0.00019 -0.00538 0.00384 -0.00154 2.04166 A27 2.02550 0.00039 -0.00349 0.00423 0.00074 2.02624 A28 1.94319 -0.00012 -0.00360 0.00083 -0.00277 1.94042 A29 1.83512 0.00063 0.01369 -0.00507 0.00856 1.84368 A30 2.00855 -0.00050 0.00016 -0.00317 -0.00322 2.00532 A31 1.78973 0.00062 -0.00332 0.00680 0.00368 1.79341 A32 1.95895 -0.00008 -0.00398 0.00104 -0.00307 1.95589 A33 1.91054 -0.00038 -0.00156 0.00030 -0.00154 1.90900 D1 3.08558 -0.00003 0.00968 -0.00120 0.00847 3.09406 D2 -1.15853 0.00004 0.00687 0.00135 0.00821 -1.15032 D3 0.93311 0.00009 0.01543 -0.00253 0.01289 0.94600 D4 -1.03824 -0.00014 0.01257 -0.00489 0.00768 -1.03056 D5 1.00084 -0.00007 0.00976 -0.00234 0.00741 1.00825 D6 3.09247 -0.00002 0.01832 -0.00623 0.01210 3.10457 D7 1.01801 -0.00005 0.01093 -0.00215 0.00878 1.02679 D8 3.05708 0.00002 0.00811 0.00040 0.00852 3.06560 D9 -1.13447 0.00007 0.01667 -0.00349 0.01320 -1.12127 D10 -3.08721 -0.00005 0.00707 -0.00096 0.00610 -3.08111 D11 -1.01733 -0.00005 0.00783 -0.00124 0.00658 -1.01075 D12 1.04780 0.00002 0.00645 0.00084 0.00729 1.05510 D13 1.07730 0.00006 0.01090 -0.00117 0.00973 1.08703 D14 -3.13600 0.00006 0.01166 -0.00145 0.01020 -3.12580 D15 -1.07087 0.00013 0.01029 0.00063 0.01092 -1.05996 D16 -0.91884 -0.00009 0.00278 -0.00037 0.00243 -0.91641 D17 1.15105 -0.00008 0.00354 -0.00065 0.00290 1.15395 D18 -3.06701 -0.00002 0.00217 0.00143 0.00362 -3.06339 D19 1.30175 0.00011 0.03825 -0.00320 0.03494 1.33669 D20 -2.91666 0.00003 0.02675 0.00539 0.03217 -2.88449 D21 -0.81943 0.00005 0.02539 0.00785 0.03330 -0.78613 D22 -2.84713 0.00019 0.03522 -0.00099 0.03412 -2.81301 D23 -0.78236 0.00012 0.02372 0.00760 0.03135 -0.75101 D24 1.31487 0.00014 0.02236 0.01006 0.03248 1.34736 D25 -0.82667 0.00013 0.03501 -0.00012 0.03479 -0.79188 D26 1.23810 0.00005 0.02351 0.00847 0.03203 1.27013 D27 -2.94785 0.00007 0.02214 0.01093 0.03316 -2.91469 D28 -1.66045 0.00012 -0.01599 0.01969 0.00380 -1.65665 D29 1.42791 0.00005 -0.01689 0.01591 -0.00086 1.42705 D30 2.68047 -0.00013 -0.00623 0.00837 0.00207 2.68254 D31 -0.51436 -0.00021 -0.00713 0.00459 -0.00259 -0.51695 D32 0.33931 0.00010 -0.00330 0.00888 0.00553 0.34485 D33 -2.85551 0.00003 -0.00420 0.00511 0.00087 -2.85464 D34 2.26579 -0.00048 0.00261 0.00362 0.00636 2.27215 D35 -2.09193 0.00051 0.00482 0.00924 0.01385 -2.07808 D36 0.01156 0.00019 0.01179 0.00418 0.01603 0.02759 D37 -0.82304 -0.00041 0.00355 0.00737 0.01105 -0.81199 D38 1.10243 0.00059 0.00575 0.01298 0.01854 1.12096 D39 -3.07727 0.00026 0.01272 0.00793 0.02072 -3.05655 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.072181 0.001800 NO RMS Displacement 0.026289 0.001200 NO Predicted change in Energy=-3.583284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024666 0.142340 -0.075157 2 6 0 -0.088128 0.054020 1.444927 3 6 0 1.290929 -0.128015 2.096840 4 1 0 1.225009 -0.250424 3.180857 5 1 0 1.733322 -1.040071 1.678999 6 1 0 1.955953 0.710095 1.868175 7 6 0 -0.676299 1.485517 2.125854 8 6 0 -2.064990 1.377472 1.867315 9 6 0 -2.789657 1.942290 0.737113 10 1 0 -3.424916 1.184026 0.252680 11 1 0 -3.532132 2.639415 1.176337 12 1 0 -2.171341 2.478855 0.017419 13 1 0 -2.651881 0.765450 2.557554 14 1 0 -0.424577 1.403676 3.184414 15 1 0 -0.159244 2.299995 1.616699 16 1 0 -0.746088 -0.761075 1.761791 17 1 0 -1.005480 0.224687 -0.551783 18 1 0 0.601330 0.977914 -0.405099 19 1 0 0.434827 -0.779519 -0.449642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523969 0.000000 3 C 2.553714 1.536206 0.000000 4 H 3.509641 2.197833 1.092896 0.000000 5 H 2.750579 2.137641 1.096426 1.771299 0.000000 6 H 2.832268 2.188114 1.094062 1.783258 1.774382 7 C 2.659549 1.690796 2.544467 2.782354 3.519169 8 C 3.075982 2.416178 3.685290 3.898657 4.506345 9 C 3.397761 3.371175 4.773490 5.186273 5.498997 10 H 3.571314 3.719209 5.230829 5.679231 5.795551 11 H 4.483741 4.314808 5.636303 5.916050 6.443313 12 H 3.174285 3.501054 4.806982 5.384375 5.512720 13 H 3.771166 2.883904 4.068942 4.055957 4.823046 14 H 3.517912 2.227238 2.543985 2.336064 3.590920 15 H 2.745171 2.253656 2.868583 3.296571 3.839496 16 H 2.170481 1.094393 2.159274 2.481882 2.496431 17 H 1.093594 2.203976 3.523223 4.374175 3.751938 18 H 1.094950 2.179800 2.821050 3.841467 3.114022 19 H 1.095991 2.134868 2.764406 3.752979 2.507008 6 7 8 9 10 6 H 0.000000 7 C 2.756162 0.000000 8 C 4.075951 1.416679 0.000000 9 C 5.031742 2.569733 1.456544 0.000000 10 H 5.638102 3.339847 2.119875 1.101451 0.000000 11 H 5.858327 3.223173 2.054862 1.109130 1.727077 12 H 4.856786 2.769002 2.155567 1.090035 1.817520 13 H 4.659447 2.146575 1.093362 2.172082 2.466826 14 H 2.807217 1.091152 2.103899 3.445721 4.200637 15 H 2.658022 1.090852 2.132070 2.796551 3.710869 16 H 3.078423 2.276969 2.514760 3.540385 3.638262 17 H 3.855114 2.977884 2.881581 2.791899 2.724181 18 H 2.659795 2.880229 3.526013 3.705869 4.084827 19 H 3.147229 3.605297 4.033606 4.383370 4.387070 11 12 13 14 15 11 H 0.000000 12 H 1.794609 0.000000 13 H 2.488844 3.101444 0.000000 14 H 3.900810 3.773202 2.400244 0.000000 15 H 3.418405 2.576475 3.074617 1.825245 0.000000 16 H 4.434876 3.946052 2.568183 2.610245 3.120190 17 H 3.898882 2.600864 3.559640 3.960636 3.118546 18 H 4.727264 3.181045 4.405205 3.757441 2.532595 19 H 5.483583 4.198483 4.577982 4.325654 3.755807 16 17 18 19 16 H 0.000000 17 H 2.528168 0.000000 18 H 3.087884 1.780647 0.000000 19 H 2.507057 1.758791 1.765864 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.735289 1.519242 -0.072472 2 6 0 -0.899145 0.066489 0.357808 3 6 0 -2.266230 -0.524006 -0.019448 4 1 0 -2.393080 -1.545506 0.347797 5 1 0 -3.034539 0.102463 0.448939 6 1 0 -2.424916 -0.507419 -1.101814 7 6 0 0.211028 -0.941323 -0.423615 8 6 0 1.403620 -0.661748 0.288101 9 6 0 2.435518 0.298295 -0.079352 10 1 0 2.689212 0.953871 0.768618 11 1 0 3.362061 -0.296056 -0.215126 12 1 0 2.232658 0.864624 -0.988360 13 1 0 1.546842 -1.181198 1.239469 14 1 0 -0.171240 -1.948582 -0.250661 15 1 0 0.203249 -0.646662 -1.473887 16 1 0 -0.746072 -0.041259 1.436072 17 1 0 0.216280 1.963265 0.232994 18 1 0 -0.849237 1.634748 -1.155334 19 1 0 -1.528234 2.106014 0.405162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9788551 2.1101855 1.7239809 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.6732475797 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.68D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003099 -0.000588 -0.001025 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167265383 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0104 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 0.000181357 -0.000354378 0.000105855 2 6 0.000565191 0.000230689 0.000118124 3 6 -0.000745232 -0.000173191 -0.000388838 4 1 0.000007687 0.000020530 0.000100734 5 1 0.000163668 -0.000112744 0.000064190 6 1 0.000115358 0.000049313 0.000052852 7 6 0.000052030 0.000126057 0.000220348 8 6 -0.000263258 -0.000313264 0.000698419 9 6 -0.001134883 -0.000985638 -0.000341029 10 1 0.000611049 0.000082669 -0.000138794 11 1 0.000511186 0.000571380 0.000154173 12 1 0.000143440 0.000319236 0.000002748 13 1 0.000134332 0.000044258 -0.000076938 14 1 -0.000018055 0.000371121 -0.000136167 15 1 -0.000083255 0.000073248 -0.000107601 16 1 -0.000089773 -0.000194953 -0.000116849 17 1 -0.000134679 0.000032507 0.000009413 18 1 0.000008212 0.000142845 -0.000051144 19 1 -0.000024373 0.000070316 -0.000169495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134883 RMS 0.000322817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736347 RMS 0.000194561 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -4.73D-05 DEPred=-3.58D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.8434D+00 3.4191D-01 Trust test= 1.32D+00 RLast= 1.14D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00041 0.00262 0.00283 0.00301 0.00657 Eigenvalues --- 0.02139 0.03287 0.03901 0.04505 0.05111 Eigenvalues --- 0.05273 0.05282 0.05380 0.05755 0.05852 Eigenvalues --- 0.06710 0.07134 0.07572 0.10864 0.13369 Eigenvalues --- 0.15184 0.15652 0.15978 0.16001 0.16006 Eigenvalues --- 0.16026 0.16114 0.16180 0.16634 0.16919 Eigenvalues --- 0.17394 0.19224 0.20441 0.25117 0.28616 Eigenvalues --- 0.28922 0.29250 0.31441 0.31734 0.31975 Eigenvalues --- 0.32126 0.32146 0.32162 0.32173 0.32187 Eigenvalues --- 0.32221 0.32267 0.32622 0.33682 0.34487 Eigenvalues --- 0.35135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.07742416D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.47698 -2.00000 1.78101 -1.55764 0.29964 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06872259 RMS(Int)= 0.00135184 Iteration 2 RMS(Cart)= 0.00241519 RMS(Int)= 0.00004178 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00004177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87988 0.00010 0.00145 -0.00098 0.00047 2.88035 R2 2.06659 0.00012 0.00023 0.00010 0.00033 2.06692 R3 2.06916 0.00013 0.00007 -0.00012 -0.00005 2.06910 R4 2.07112 -0.00001 0.00021 -0.00003 0.00019 2.07131 R5 2.90301 -0.00046 0.00274 -0.00095 0.00179 2.90480 R6 3.19514 0.00037 -0.00656 0.00415 -0.00242 3.19272 R7 2.06810 0.00017 0.00096 0.00022 0.00119 2.06929 R8 2.06527 0.00010 0.00012 0.00013 0.00025 2.06552 R9 2.07194 0.00014 -0.00002 0.00009 0.00006 2.07201 R10 2.06748 0.00010 0.00016 0.00008 0.00024 2.06772 R11 2.67713 -0.00003 0.00153 -0.00117 0.00036 2.67749 R12 2.06198 -0.00016 -0.00037 -0.00050 -0.00087 2.06111 R13 2.06141 0.00006 -0.00026 0.00010 -0.00015 2.06126 R14 2.75247 0.00018 0.00057 0.00092 0.00149 2.75396 R15 2.06616 -0.00015 -0.00028 -0.00012 -0.00040 2.06576 R16 2.08144 -0.00035 0.00280 -0.00128 0.00152 2.08296 R17 2.09595 0.00008 -0.00387 0.00118 -0.00269 2.09326 R18 2.05987 0.00024 0.00065 -0.00002 0.00064 2.06050 A1 1.98421 -0.00016 0.00095 -0.00115 -0.00021 1.98400 A2 1.94829 -0.00001 -0.00189 0.00043 -0.00145 1.94684 A3 1.88549 0.00031 0.00114 0.00013 0.00127 1.88676 A4 1.90071 0.00001 -0.00064 0.00001 -0.00062 1.90008 A5 1.86547 -0.00006 -0.00206 0.00075 -0.00131 1.86416 A6 1.87467 -0.00008 0.00264 -0.00011 0.00253 1.87721 A7 1.97444 0.00013 -0.00046 0.00262 0.00215 1.97659 A8 1.94671 -0.00017 -0.00585 -0.00210 -0.00794 1.93876 A9 1.93585 -0.00003 -0.00212 -0.00148 -0.00360 1.93225 A10 1.81492 0.00012 0.00133 0.00142 0.00275 1.81766 A11 1.90560 -0.00012 -0.00614 0.00037 -0.00582 1.89978 A12 1.88055 0.00007 0.01420 -0.00078 0.01344 1.89399 A13 1.96064 -0.00006 -0.00320 0.00122 -0.00198 1.95866 A14 1.87450 0.00022 0.00122 0.00062 0.00184 1.87634 A15 1.94572 0.00010 -0.00146 0.00026 -0.00121 1.94451 A16 1.88511 -0.00009 0.00136 -0.00105 0.00031 1.88542 A17 1.90686 -0.00007 0.00059 -0.00067 -0.00009 1.90677 A18 1.88844 -0.00011 0.00179 -0.00045 0.00134 1.88978 A19 1.77514 -0.00036 -0.01446 -0.00239 -0.01683 1.75831 A20 1.82032 0.00038 0.01134 0.00142 0.01271 1.83304 A21 1.85384 0.00005 0.00190 -0.00123 0.00066 1.85450 A22 1.97955 0.00002 -0.00190 0.00224 0.00045 1.98000 A23 2.02238 0.00004 0.00428 -0.00098 0.00329 2.02567 A24 1.98173 -0.00011 -0.00141 0.00054 -0.00093 1.98080 A25 2.21396 -0.00074 0.00254 -0.00213 0.00038 2.21434 A26 2.04166 0.00031 -0.00265 0.00135 -0.00133 2.04032 A27 2.02624 0.00043 -0.00042 0.00100 0.00054 2.02678 A28 1.94042 0.00014 -0.01077 0.00362 -0.00721 1.93321 A29 1.84368 -0.00023 0.01632 -0.00501 0.01128 1.85496 A30 2.00532 -0.00023 -0.00213 0.00013 -0.00214 2.00318 A31 1.79341 0.00061 -0.00113 0.00383 0.00279 1.79620 A32 1.95589 -0.00001 -0.00627 0.00153 -0.00488 1.95101 A33 1.90900 -0.00022 0.00649 -0.00441 0.00197 1.91097 D1 3.09406 -0.00003 0.01763 0.00207 0.01969 3.11375 D2 -1.15032 0.00009 0.01504 0.00417 0.01920 -1.13111 D3 0.94600 0.00005 0.02768 0.00077 0.02846 0.97446 D4 -1.03056 -0.00014 0.01602 0.00154 0.01755 -1.01301 D5 1.00825 -0.00002 0.01342 0.00365 0.01707 1.02531 D6 3.10457 -0.00006 0.02606 0.00025 0.02632 3.13089 D7 1.02679 -0.00006 0.01886 0.00174 0.02059 1.04738 D8 3.06560 0.00006 0.01627 0.00385 0.02011 3.08570 D9 -1.12127 0.00002 0.02890 0.00045 0.02936 -1.09191 D10 -3.08111 -0.00003 0.01450 -0.00311 0.01138 -3.06972 D11 -1.01075 -0.00004 0.01509 -0.00329 0.01178 -0.99897 D12 1.05510 0.00002 0.01719 -0.00332 0.01386 1.06895 D13 1.08703 0.00002 0.02102 -0.00291 0.01810 1.10512 D14 -3.12580 0.00002 0.02161 -0.00310 0.01850 -3.10730 D15 -1.05996 0.00008 0.02371 -0.00313 0.02057 -1.03939 D16 -0.91641 -0.00007 0.00676 -0.00289 0.00389 -0.91252 D17 1.15395 -0.00007 0.00735 -0.00308 0.00429 1.15824 D18 -3.06339 -0.00001 0.00945 -0.00310 0.00636 -3.05703 D19 1.33669 -0.00005 0.09083 -0.00066 0.09020 1.42689 D20 -2.88449 -0.00003 0.08727 0.00136 0.08856 -2.79594 D21 -0.78613 0.00005 0.09197 0.00208 0.09405 -0.69208 D22 -2.81301 0.00009 0.08792 0.00224 0.09018 -2.72283 D23 -0.75101 0.00011 0.08436 0.00426 0.08854 -0.66247 D24 1.34736 0.00019 0.08906 0.00498 0.09403 1.44139 D25 -0.79188 0.00004 0.08767 0.00300 0.09075 -0.70113 D26 1.27013 0.00007 0.08412 0.00502 0.08911 1.35924 D27 -2.91469 0.00015 0.08881 0.00575 0.09460 -2.82009 D28 -1.65665 0.00016 0.02326 -0.00113 0.02216 -1.63449 D29 1.42705 0.00013 0.01019 0.00356 0.01379 1.44084 D30 2.68254 -0.00010 0.01883 -0.00234 0.01646 2.69900 D31 -0.51695 -0.00013 0.00576 0.00235 0.00808 -0.50887 D32 0.34485 0.00001 0.01844 -0.00456 0.01387 0.35871 D33 -2.85464 -0.00002 0.00537 0.00013 0.00549 -2.84915 D34 2.27215 -0.00026 -0.04045 0.00269 -0.03768 2.23447 D35 -2.07808 0.00040 -0.03789 0.00614 -0.03184 -2.10992 D36 0.02759 -0.00017 -0.01978 -0.00285 -0.02265 0.00494 D37 -0.81199 -0.00023 -0.02743 -0.00198 -0.02931 -0.84130 D38 1.12096 0.00043 -0.02486 0.00148 -0.02346 1.09750 D39 -3.05655 -0.00014 -0.00675 -0.00751 -0.01427 -3.07083 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.190966 0.001800 NO RMS Displacement 0.068748 0.001200 NO Predicted change in Energy=-3.814926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014465 0.181034 -0.092250 2 6 0 -0.096536 0.077080 1.424361 3 6 0 1.254467 -0.165005 2.116475 4 1 0 1.146751 -0.308484 3.194676 5 1 0 1.682310 -1.081560 1.693275 6 1 0 1.951896 0.657199 1.929865 7 6 0 -0.649665 1.526249 2.094006 8 6 0 -2.045780 1.395063 1.891117 9 6 0 -2.816279 1.898199 0.761070 10 1 0 -3.430099 1.096622 0.318735 11 1 0 -3.574639 2.586030 1.183902 12 1 0 -2.230282 2.422686 0.005801 13 1 0 -2.599409 0.806374 2.627269 14 1 0 -0.357696 1.482164 3.143969 15 1 0 -0.157863 2.326299 1.539179 16 1 0 -0.787837 -0.723342 1.708078 17 1 0 -0.946556 0.325742 -0.594073 18 1 0 0.694755 0.985104 -0.391465 19 1 0 0.429965 -0.760806 -0.468697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524217 0.000000 3 C 2.556524 1.537152 0.000000 4 H 3.510781 2.197370 1.093027 0.000000 5 H 2.750264 2.139873 1.096459 1.771630 0.000000 6 H 2.840655 2.188183 1.094189 1.783410 1.775369 7 C 2.651488 1.689517 2.546873 2.793712 3.521273 8 C 3.106802 2.398852 3.657353 3.846244 4.480118 9 C 3.419053 3.339675 4.760767 5.147571 5.475881 10 H 3.587790 3.657119 5.173851 5.585062 5.724559 11 H 4.504913 4.295329 5.635437 5.891769 6.430100 12 H 3.173880 3.473767 4.826445 5.388188 5.516856 13 H 3.823503 2.871103 4.007100 3.949503 4.771767 14 H 3.507786 2.235960 2.523486 2.339306 3.583130 15 H 2.700634 2.252983 2.921394 3.374133 3.876015 16 H 2.168586 1.095020 2.156278 2.474815 2.496030 17 H 1.093768 2.204188 3.525962 4.374791 3.758111 18 H 1.094921 2.178961 2.815278 3.839020 3.097177 19 H 1.096090 2.136100 2.778110 3.760143 2.519003 6 7 8 9 10 6 H 0.000000 7 C 2.747782 0.000000 8 C 4.065385 1.416867 0.000000 9 C 5.063758 2.570852 1.457333 0.000000 10 H 5.635131 3.326708 2.116080 1.102253 0.000000 11 H 5.900799 3.241435 2.062999 1.107704 1.728508 12 H 4.930475 2.768132 2.155103 1.090371 1.815471 13 H 4.606843 2.145715 1.093152 2.172974 2.470551 14 H 2.736573 1.090693 2.104009 3.449047 4.191689 15 H 2.718384 1.090772 2.134312 2.802837 3.702583 16 H 3.075909 2.286633 2.470539 3.447300 3.496297 17 H 3.857609 2.958907 2.920259 2.793725 2.755987 18 H 2.660168 2.877129 3.590095 3.806500 4.187033 19 H 3.174919 3.600509 4.042994 4.372726 4.355477 11 12 13 14 15 11 H 0.000000 12 H 1.794965 0.000000 13 H 2.490292 3.101744 0.000000 14 H 3.925443 3.773495 2.397697 0.000000 15 H 3.445002 2.579818 3.074941 1.824240 0.000000 16 H 4.358092 3.856928 2.542977 2.666657 3.118606 17 H 3.895756 2.530806 3.652393 3.956897 3.029031 18 H 4.824155 3.283338 4.471713 3.722099 2.500630 19 H 5.474417 4.175726 4.606317 4.324659 3.729252 16 17 18 19 16 H 0.000000 17 H 2.534891 0.000000 18 H 3.086251 1.780368 0.000000 19 H 2.494553 1.758157 1.767563 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.760875 1.523621 -0.096861 2 6 0 -0.878501 0.070036 0.346412 3 6 0 -2.250947 -0.549416 0.037366 4 1 0 -2.342102 -1.567040 0.425747 5 1 0 -3.010640 0.070409 0.528187 6 1 0 -2.454139 -0.554082 -1.037781 7 6 0 0.214615 -0.910500 -0.489121 8 6 0 1.397356 -0.682953 0.257108 9 6 0 2.432341 0.303797 -0.023872 10 1 0 2.640834 0.916360 0.868462 11 1 0 3.373785 -0.263790 -0.160017 12 1 0 2.248775 0.920480 -0.904165 13 1 0 1.524456 -1.266472 1.172713 14 1 0 -0.176593 -1.923203 -0.384234 15 1 0 0.221295 -0.551476 -1.519091 16 1 0 -0.681042 -0.024817 1.419296 17 1 0 0.203496 1.979740 0.144537 18 1 0 -0.945282 1.632743 -1.170611 19 1 0 -1.526776 2.103640 0.430763 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9237483 2.1199141 1.7308944 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.7700330513 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.76D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999971 -0.006989 -0.001300 -0.002889 Ang= -0.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167322836 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0104 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 -0.000065450 -0.000137708 -0.000051161 2 6 0.000954313 -0.000392456 0.000081847 3 6 -0.000811549 -0.000072499 -0.000266577 4 1 0.000090708 0.000021524 0.000059980 5 1 0.000048541 -0.000060689 0.000088561 6 1 0.000024558 -0.000022995 0.000024306 7 6 -0.000193149 0.000835090 0.000412243 8 6 -0.000028923 -0.000319176 0.000549902 9 6 -0.000434364 -0.001597695 -0.001218478 10 1 0.000409122 0.000386476 -0.000043300 11 1 0.000344742 0.000527317 0.000491057 12 1 -0.000043883 0.000348822 0.000211394 13 1 -0.000002679 0.000103288 0.000002448 14 1 0.000167081 0.000195884 -0.000156206 15 1 -0.000133909 0.000069082 -0.000022895 16 1 -0.000150317 -0.000097869 -0.000179140 17 1 -0.000122048 0.000094050 0.000079175 18 1 -0.000064925 0.000035862 -0.000044934 19 1 0.000012129 0.000083691 -0.000018222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597695 RMS 0.000391907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078580 RMS 0.000256136 Search for a local minimum. Step number 14 out of a maximum of 100 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 11 12 13 14 DE= -5.75D-05 DEPred=-3.81D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.8434D+00 8.8876D-01 Trust test= 1.51D+00 RLast= 2.96D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00019 0.00253 0.00269 0.00286 0.00686 Eigenvalues --- 0.02141 0.03383 0.03975 0.04653 0.05125 Eigenvalues --- 0.05275 0.05286 0.05380 0.05738 0.05842 Eigenvalues --- 0.06495 0.07076 0.07589 0.10721 0.13354 Eigenvalues --- 0.15137 0.15685 0.15963 0.16000 0.16014 Eigenvalues --- 0.16042 0.16098 0.16140 0.16596 0.17223 Eigenvalues --- 0.17383 0.19654 0.22584 0.26213 0.28618 Eigenvalues --- 0.29056 0.29441 0.31508 0.31729 0.31926 Eigenvalues --- 0.32117 0.32146 0.32164 0.32171 0.32178 Eigenvalues --- 0.32203 0.32228 0.32695 0.33921 0.34673 Eigenvalues --- 0.40920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.05304734D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.86068 0.13036 0.40321 -1.39426 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11179756 RMS(Int)= 0.00353692 Iteration 2 RMS(Cart)= 0.00628507 RMS(Int)= 0.00010465 Iteration 3 RMS(Cart)= 0.00001595 RMS(Int)= 0.00010438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88035 0.00002 0.00117 -0.00033 0.00084 2.88119 R2 2.06692 0.00008 0.00025 0.00014 0.00039 2.06731 R3 2.06910 -0.00000 -0.00044 0.00008 -0.00036 2.06874 R4 2.07131 -0.00006 0.00030 -0.00004 0.00026 2.07157 R5 2.90480 -0.00059 0.00487 -0.00207 0.00280 2.90760 R6 3.19272 0.00053 -0.00845 0.00529 -0.00315 3.18957 R7 2.06929 0.00012 0.00167 0.00012 0.00180 2.07108 R8 2.06552 0.00005 0.00016 0.00011 0.00027 2.06579 R9 2.07201 0.00004 -0.00037 0.00026 -0.00011 2.07190 R10 2.06772 -0.00001 0.00011 0.00001 0.00012 2.06784 R11 2.67749 -0.00019 0.00181 -0.00105 0.00075 2.67824 R12 2.06111 -0.00011 -0.00055 -0.00064 -0.00119 2.05992 R13 2.06126 0.00000 -0.00045 0.00000 -0.00045 2.06081 R14 2.75396 0.00017 0.00163 0.00045 0.00208 2.75604 R15 2.06576 -0.00005 -0.00029 -0.00015 -0.00043 2.06532 R16 2.08296 -0.00049 0.00395 -0.00112 0.00284 2.08579 R17 2.09326 0.00028 -0.00564 0.00123 -0.00442 2.08884 R18 2.06050 -0.00000 0.00092 -0.00031 0.00061 2.06111 A1 1.98400 -0.00022 0.00110 -0.00126 -0.00017 1.98384 A2 1.94684 0.00008 -0.00269 0.00045 -0.00223 1.94461 A3 1.88676 0.00011 0.00043 0.00079 0.00123 1.88799 A4 1.90008 0.00001 -0.00062 -0.00036 -0.00098 1.89911 A5 1.86416 0.00007 -0.00249 0.00072 -0.00177 1.86240 A6 1.87721 -0.00004 0.00453 -0.00027 0.00426 1.88147 A7 1.97659 0.00032 0.00162 0.00242 0.00403 1.98062 A8 1.93876 -0.00035 -0.01302 0.00021 -0.01276 1.92600 A9 1.93225 -0.00007 -0.00515 -0.00071 -0.00578 1.92647 A10 1.81766 0.00016 0.00381 0.00028 0.00405 1.82171 A11 1.89978 -0.00014 -0.00991 0.00087 -0.00922 1.89056 A12 1.89399 0.00008 0.02438 -0.00322 0.02120 1.91519 A13 1.95866 0.00010 -0.00356 0.00072 -0.00286 1.95580 A14 1.87634 0.00010 0.00198 0.00012 0.00211 1.87845 A15 1.94451 0.00002 -0.00289 0.00042 -0.00247 1.94203 A16 1.88542 -0.00010 0.00143 -0.00064 0.00079 1.88621 A17 1.90677 -0.00008 0.00072 -0.00040 0.00030 1.90707 A18 1.88978 -0.00004 0.00271 -0.00028 0.00244 1.89221 A19 1.75831 -0.00108 -0.02618 -0.00380 -0.02993 1.72839 A20 1.83304 0.00040 0.01874 0.00024 0.01889 1.85192 A21 1.85450 0.00035 0.00355 -0.00168 0.00182 1.85631 A22 1.98000 0.00036 -0.00245 0.00415 0.00200 1.98200 A23 2.02567 0.00012 0.00776 -0.00106 0.00657 2.03224 A24 1.98080 -0.00021 -0.00220 0.00104 -0.00135 1.97945 A25 2.21434 -0.00071 0.00442 -0.00248 0.00187 2.21621 A26 2.04032 0.00037 -0.00422 0.00186 -0.00242 2.03790 A27 2.02678 0.00034 -0.00094 0.00073 -0.00027 2.02650 A28 1.93321 0.00047 -0.01574 0.00365 -0.01225 1.92096 A29 1.85496 -0.00082 0.02512 -0.00685 0.01822 1.87318 A30 2.00318 -0.00008 -0.00289 0.00064 -0.00256 2.00062 A31 1.79620 0.00049 -0.00053 0.00216 0.00179 1.79799 A32 1.95101 -0.00001 -0.00993 0.00212 -0.00817 1.94283 A33 1.91097 -0.00006 0.00744 -0.00221 0.00503 1.91601 D1 3.11375 -0.00002 0.03769 -0.00429 0.03339 -3.13605 D2 -1.13111 0.00015 0.03475 -0.00223 0.03248 -1.09863 D3 0.97446 -0.00002 0.05342 -0.00664 0.04683 1.02130 D4 -1.01301 -0.00012 0.03559 -0.00537 0.03020 -0.98281 D5 1.02531 0.00005 0.03265 -0.00331 0.02930 1.05461 D6 3.13089 -0.00012 0.05132 -0.00772 0.04365 -3.10864 D7 1.04738 -0.00005 0.03984 -0.00495 0.03487 1.08225 D8 3.08570 0.00012 0.03690 -0.00289 0.03397 3.11967 D9 -1.09191 -0.00005 0.05557 -0.00730 0.04832 -1.04359 D10 -3.06972 -0.00009 0.02337 -0.00857 0.01477 -3.05495 D11 -0.99897 -0.00009 0.02432 -0.00887 0.01543 -0.98354 D12 1.06895 -0.00007 0.02720 -0.00889 0.01828 1.08723 D13 1.10512 0.00006 0.03587 -0.01033 0.02549 1.13062 D14 -3.10730 0.00006 0.03682 -0.01063 0.02614 -3.08116 D15 -1.03939 0.00008 0.03970 -0.01065 0.02899 -1.01039 D16 -0.91252 -0.00006 0.01038 -0.00716 0.00330 -0.90922 D17 1.15824 -0.00006 0.01133 -0.00746 0.00395 1.16219 D18 -3.05703 -0.00004 0.01421 -0.00748 0.00680 -3.05023 D19 1.42689 -0.00025 0.14692 -0.00225 0.14476 1.57165 D20 -2.79594 -0.00015 0.14065 0.00084 0.14127 -2.65467 D21 -0.69208 -0.00003 0.14889 0.00134 0.15019 -0.54190 D22 -2.72283 0.00004 0.14416 0.00093 0.14517 -2.57766 D23 -0.66247 0.00014 0.13789 0.00402 0.14168 -0.52079 D24 1.44139 0.00026 0.14614 0.00452 0.15059 1.59198 D25 -0.70113 -0.00000 0.14525 0.00064 0.14618 -0.55495 D26 1.35924 0.00010 0.13898 0.00373 0.14268 1.50192 D27 -2.82009 0.00022 0.14723 0.00423 0.15160 -2.66850 D28 -1.63449 0.00012 0.03067 0.00603 0.03677 -1.59771 D29 1.44084 0.00011 0.01426 0.00826 0.02262 1.46345 D30 2.69900 0.00010 0.02427 0.00625 0.03046 2.72946 D31 -0.50887 0.00010 0.00786 0.00848 0.01631 -0.49256 D32 0.35871 -0.00009 0.02201 0.00121 0.02318 0.38189 D33 -2.84915 -0.00010 0.00561 0.00344 0.00902 -2.84013 D34 2.23447 -0.00003 -0.05635 0.00064 -0.05551 2.17896 D35 -2.10992 0.00034 -0.05086 0.00127 -0.04975 -2.15967 D36 0.00494 -0.00037 -0.02564 -0.00603 -0.03174 -0.02679 D37 -0.84130 -0.00002 -0.03997 -0.00161 -0.04137 -0.88267 D38 1.09750 0.00035 -0.03448 -0.00098 -0.03560 1.06189 D39 -3.07083 -0.00036 -0.00926 -0.00828 -0.01759 -3.08842 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.297583 0.001800 NO RMS Displacement 0.111877 0.001200 NO Predicted change in Energy=-3.728326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081668 0.239536 -0.119606 2 6 0 -0.110682 0.115985 1.387818 3 6 0 1.185652 -0.219158 2.145835 4 1 0 1.006522 -0.387818 3.210956 5 1 0 1.590547 -1.144065 1.718398 6 1 0 1.931519 0.572499 2.026051 7 6 0 -0.607390 1.591766 2.039115 8 6 0 -2.010124 1.424059 1.925755 9 6 0 -2.854209 1.826737 0.806646 10 1 0 -3.428887 0.960755 0.435040 11 1 0 -3.639441 2.492332 1.209422 12 1 0 -2.324977 2.328815 -0.004183 13 1 0 -2.506361 0.872976 2.728585 14 1 0 -0.251730 1.602636 3.069469 15 1 0 -0.159409 2.368025 1.417826 16 1 0 -0.852839 -0.657588 1.615716 17 1 0 -0.837172 0.483217 -0.661020 18 1 0 0.844558 0.985178 -0.365474 19 1 0 0.424726 -0.729239 -0.501057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524661 0.000000 3 C 2.561524 1.538633 0.000000 4 H 3.513058 2.196769 1.093169 0.000000 5 H 2.751241 2.142706 1.096401 1.772210 0.000000 6 H 2.852483 2.187769 1.094252 1.783769 1.776937 7 C 2.638826 1.687849 2.550654 2.810102 3.523997 8 C 3.156294 2.368188 3.600220 3.746304 4.427537 9 C 3.463600 3.285023 4.722244 5.058676 5.423358 10 H 3.626539 3.554139 5.060927 5.403444 5.592136 11 H 4.548413 4.258051 5.613428 5.821201 6.390244 12 H 3.189098 3.425986 4.841410 5.368062 5.509945 13 H 3.900171 2.847801 3.894010 3.763327 4.676921 14 H 3.484163 2.248994 2.497619 2.359051 3.572638 15 H 2.636718 2.252767 3.005446 3.488464 3.935412 16 H 2.165521 1.095971 2.151440 2.464709 2.493459 17 H 1.093973 2.204628 3.530380 4.376083 3.768752 18 H 1.094730 2.177616 2.805966 3.834345 3.071269 19 H 1.096230 2.137502 2.800934 3.772811 2.541102 6 7 8 9 10 6 H 0.000000 7 C 2.735898 0.000000 8 C 4.033828 1.417265 0.000000 9 C 5.095415 2.573400 1.458435 0.000000 10 H 5.604999 3.306369 2.109447 1.103753 0.000000 11 H 5.948802 3.269977 2.075817 1.105367 1.729084 12 H 5.032320 2.769190 2.154617 1.090693 1.811939 13 H 4.503180 2.144322 1.092922 2.173593 2.473683 14 H 2.629920 1.090064 2.105214 3.455935 4.176907 15 H 2.822380 1.090535 2.138741 2.815756 3.692664 16 H 3.071505 2.301979 2.401809 3.291193 3.263288 17 H 3.859271 2.927868 2.992056 2.833289 2.854185 18 H 2.659169 2.873700 3.686673 3.970260 4.347844 19 H 3.217332 3.592326 4.056428 4.358270 4.310764 11 12 13 14 15 11 H 0.000000 12 H 1.796494 0.000000 13 H 2.492798 3.101675 0.000000 14 H 3.965845 3.777965 2.394153 0.000000 15 H 3.488483 2.591010 3.075946 1.822708 0.000000 16 H 4.225189 3.702683 2.513014 2.753787 3.110361 17 H 3.922730 2.459924 3.798358 3.938577 2.886775 18 H 4.985786 3.461479 4.562285 3.658132 2.469894 19 H 5.460926 4.142396 4.646392 4.317857 3.690038 16 17 18 19 16 H 0.000000 17 H 2.546607 0.000000 18 H 3.083010 1.779755 0.000000 19 H 2.473466 1.757278 1.770274 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.814362 1.529752 -0.130470 2 6 0 -0.844247 0.075816 0.327536 3 6 0 -2.210937 -0.602033 0.127360 4 1 0 -2.232213 -1.613406 0.541714 5 1 0 -2.960059 -0.001672 0.656962 6 1 0 -2.483969 -0.639868 -0.931606 7 6 0 0.222736 -0.852019 -0.594150 8 6 0 1.386976 -0.707744 0.201067 9 6 0 2.421802 0.310878 0.064764 10 1 0 2.555573 0.845111 1.021306 11 1 0 3.385822 -0.214408 -0.063976 12 1 0 2.267993 1.007479 -0.760282 13 1 0 1.489583 -1.386902 1.051181 14 1 0 -0.180947 -1.864579 -0.595975 15 1 0 0.251061 -0.395008 -1.583900 16 1 0 -0.576109 0.004090 1.387776 17 1 0 0.157606 2.013061 0.005422 18 1 0 -1.112120 1.624571 -1.179652 19 1 0 -1.534021 2.093627 0.474390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7973826 2.1394584 1.7494446 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.9805327266 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.93D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999900 -0.012333 -0.002374 -0.006575 Ang= -1.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167372710 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0104 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 -0.000429457 -0.000182477 -0.000409232 2 6 0.001992309 -0.000946072 0.000504690 3 6 -0.001269876 -0.000101172 -0.000360913 4 1 0.000251751 0.000041132 0.000091710 5 1 -0.000005817 -0.000067091 0.000204321 6 1 -0.000016799 -0.000144604 -0.000038821 7 6 -0.000740238 0.001891584 0.000661267 8 6 0.000570890 -0.000773468 0.000537964 9 6 0.000185997 -0.002949459 -0.002722501 10 1 0.000306233 0.000942221 0.000031708 11 1 0.000291786 0.000776756 0.001036817 12 1 -0.000302755 0.000616048 0.000507366 13 1 -0.000122344 0.000173553 0.000112245 14 1 0.000449901 0.000098516 -0.000310807 15 1 -0.000376046 0.000128840 0.000062008 16 1 -0.000491906 0.000075869 -0.000334363 17 1 -0.000240737 0.000264284 0.000255073 18 1 -0.000164660 0.000018706 0.000015022 19 1 0.000111768 0.000136834 0.000156447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949459 RMS 0.000771889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002635271 RMS 0.000530744 Search for a local minimum. Step number 15 out of a maximum of 100 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 14 15 DE= -4.99D-05 DEPred=-3.73D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.8434D+00 1.4201D+00 Trust test= 1.34D+00 RLast= 4.73D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00008 0.00245 0.00276 0.00293 0.00687 Eigenvalues --- 0.02149 0.03356 0.04147 0.04700 0.05158 Eigenvalues --- 0.05301 0.05362 0.05447 0.05731 0.05838 Eigenvalues --- 0.06433 0.06989 0.07511 0.10575 0.13504 Eigenvalues --- 0.15123 0.15692 0.15959 0.16010 0.16030 Eigenvalues --- 0.16039 0.16098 0.16145 0.16615 0.17026 Eigenvalues --- 0.17421 0.19609 0.23393 0.27017 0.28656 Eigenvalues --- 0.29082 0.30042 0.31573 0.31730 0.31929 Eigenvalues --- 0.32117 0.32147 0.32163 0.32172 0.32178 Eigenvalues --- 0.32206 0.32238 0.32689 0.34070 0.34715 Eigenvalues --- 0.52946 Eigenvalue 1 is 8.16D-05 Eigenvector: D27 D24 D21 D25 D22 1 0.32606 0.32225 0.31741 0.31312 0.30932 D26 D19 D23 D20 D34 1 0.30510 0.30447 0.30130 0.29645 -0.11468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.32153766D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54639 1.00948 0.27403 0.49474 -1.32464 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03474686 RMS(Int)= 0.00035724 Iteration 2 RMS(Cart)= 0.00059791 RMS(Int)= 0.00011268 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88119 -0.00009 0.00054 -0.00039 0.00015 2.88134 R2 2.06731 0.00014 -0.00004 0.00008 0.00004 2.06735 R3 2.06874 -0.00011 -0.00024 0.00011 -0.00013 2.06861 R4 2.07157 -0.00014 0.00014 -0.00005 0.00009 2.07166 R5 2.90760 -0.00087 0.00278 -0.00208 0.00070 2.90830 R6 3.18957 0.00068 -0.00534 0.00549 0.00014 3.18971 R7 2.07108 0.00021 0.00042 0.00003 0.00045 2.07153 R8 2.06579 0.00004 -0.00004 0.00010 0.00006 2.06585 R9 2.07190 -0.00003 -0.00029 0.00026 -0.00003 2.07187 R10 2.06784 -0.00011 -0.00001 0.00005 0.00004 2.06788 R11 2.67824 -0.00074 0.00107 -0.00077 0.00030 2.67854 R12 2.05992 -0.00015 0.00021 -0.00072 -0.00051 2.05941 R13 2.06081 -0.00010 -0.00018 0.00008 -0.00010 2.06071 R14 2.75604 0.00043 0.00019 0.00038 0.00057 2.75661 R15 2.06532 0.00005 0.00003 -0.00021 -0.00017 2.06515 R16 2.08579 -0.00091 0.00203 -0.00114 0.00089 2.08668 R17 2.08884 0.00064 -0.00247 0.00121 -0.00126 2.08758 R18 2.06111 -0.00024 0.00032 -0.00028 0.00004 2.06115 A1 1.98384 -0.00050 0.00115 -0.00093 0.00022 1.98406 A2 1.94461 0.00008 -0.00107 0.00070 -0.00037 1.94424 A3 1.88799 0.00000 -0.00052 0.00065 0.00013 1.88812 A4 1.89911 0.00010 0.00005 -0.00029 -0.00024 1.89887 A5 1.86240 0.00033 -0.00115 0.00031 -0.00084 1.86155 A6 1.88147 0.00002 0.00159 -0.00044 0.00115 1.88262 A7 1.98062 0.00061 -0.00087 0.00195 0.00105 1.98167 A8 1.92600 -0.00075 -0.00405 0.00028 -0.00371 1.92229 A9 1.92647 -0.00010 -0.00118 -0.00028 -0.00139 1.92508 A10 1.82171 0.00050 0.00085 -0.00059 0.00022 1.82193 A11 1.89056 -0.00021 -0.00341 0.00078 -0.00282 1.88775 A12 1.91519 -0.00003 0.00929 -0.00228 0.00707 1.92227 A13 1.95580 0.00033 -0.00147 0.00067 -0.00080 1.95500 A14 1.87845 0.00012 0.00037 0.00003 0.00040 1.87885 A15 1.94203 -0.00003 -0.00122 0.00053 -0.00071 1.94133 A16 1.88621 -0.00021 0.00087 -0.00063 0.00025 1.88646 A17 1.90707 -0.00016 0.00057 -0.00043 0.00012 1.90719 A18 1.89221 -0.00006 0.00106 -0.00023 0.00083 1.89305 A19 1.72839 -0.00264 -0.00658 -0.00258 -0.00909 1.71929 A20 1.85192 0.00058 0.00549 0.00059 0.00596 1.85788 A21 1.85631 0.00108 0.00213 -0.00266 -0.00056 1.85576 A22 1.98200 0.00102 -0.00305 0.00378 0.00104 1.98304 A23 2.03224 0.00020 0.00334 -0.00113 0.00212 2.03436 A24 1.97945 -0.00046 -0.00107 0.00097 -0.00028 1.97917 A25 2.21621 -0.00103 0.00318 -0.00264 0.00047 2.21668 A26 2.03790 0.00058 -0.00239 0.00194 -0.00052 2.03738 A27 2.02650 0.00045 -0.00099 0.00080 -0.00026 2.02624 A28 1.92096 0.00104 -0.00720 0.00363 -0.00374 1.91722 A29 1.87318 -0.00180 0.01169 -0.00667 0.00495 1.87813 A30 2.00062 0.00015 -0.00066 0.00039 -0.00065 1.99997 A31 1.79799 0.00053 -0.00246 0.00255 0.00030 1.79829 A32 1.94283 0.00001 -0.00410 0.00223 -0.00228 1.94055 A33 1.91601 0.00004 0.00444 -0.00233 0.00185 1.91786 D1 -3.13605 -0.00006 0.01456 -0.00378 0.01076 -3.12529 D2 -1.09863 0.00046 0.01233 -0.00310 0.00920 -1.08943 D3 1.02130 -0.00014 0.02062 -0.00597 0.01470 1.03600 D4 -0.98281 -0.00024 0.01466 -0.00432 0.01032 -0.97249 D5 1.05461 0.00027 0.01243 -0.00364 0.00876 1.06338 D6 -3.10864 -0.00033 0.02071 -0.00650 0.01426 -3.09438 D7 1.08225 -0.00017 0.01566 -0.00405 0.01159 1.09384 D8 3.11967 0.00035 0.01343 -0.00337 0.01004 3.12971 D9 -1.04359 -0.00026 0.02171 -0.00623 0.01553 -1.02805 D10 -3.05495 -0.00020 0.01184 -0.00504 0.00677 -3.04818 D11 -0.98354 -0.00020 0.01229 -0.00540 0.00686 -0.97668 D12 1.08723 -0.00021 0.01311 -0.00536 0.00771 1.09494 D13 1.13062 0.00005 0.01669 -0.00607 0.01058 1.14120 D14 -3.08116 0.00005 0.01714 -0.00642 0.01067 -3.07049 D15 -1.01039 0.00004 0.01796 -0.00639 0.01152 -0.99887 D16 -0.90922 -0.00007 0.00708 -0.00352 0.00364 -0.90558 D17 1.16219 -0.00007 0.00753 -0.00387 0.00373 1.16592 D18 -3.05023 -0.00008 0.00835 -0.00383 0.00458 -3.04564 D19 1.57165 -0.00068 0.04639 -0.00233 0.04415 1.61580 D20 -2.65467 -0.00045 0.04277 0.00095 0.04350 -2.61117 D21 -0.54190 -0.00013 0.04499 0.00102 0.04597 -0.49592 D22 -2.57766 -0.00005 0.04369 -0.00021 0.04354 -2.53412 D23 -0.52079 0.00018 0.04006 0.00307 0.04289 -0.47790 D24 1.59198 0.00050 0.04228 0.00314 0.04537 1.63734 D25 -0.55495 -0.00004 0.04404 -0.00066 0.04366 -0.51129 D26 1.50192 0.00019 0.04041 0.00262 0.04300 1.54492 D27 -2.66850 0.00051 0.04264 0.00269 0.04548 -2.62302 D28 -1.59771 -0.00007 0.00623 0.00978 0.01610 -1.58161 D29 1.46345 -0.00000 -0.00022 0.01144 0.01133 1.47479 D30 2.72946 0.00032 0.00470 0.00916 0.01378 2.74324 D31 -0.49256 0.00039 -0.00176 0.01082 0.00902 -0.48354 D32 0.38189 -0.00033 0.00615 0.00462 0.01071 0.39261 D33 -2.84013 -0.00026 -0.00030 0.00628 0.00595 -2.83418 D34 2.17896 0.00026 -0.01920 0.00055 -0.01842 2.16054 D35 -2.15967 0.00045 -0.01896 0.00183 -0.01733 -2.17699 D36 -0.02679 -0.00074 -0.00582 -0.00582 -0.01171 -0.03850 D37 -0.88267 0.00019 -0.01277 -0.00114 -0.01366 -0.89633 D38 1.06189 0.00037 -0.01253 0.00014 -0.01258 1.04932 D39 -3.08842 -0.00081 0.00060 -0.00752 -0.00695 -3.09537 Item Value Threshold Converged? Maximum Force 0.002635 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.088353 0.001800 NO RMS Displacement 0.034770 0.001200 NO Predicted change in Energy=-2.441404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102422 0.256622 -0.127881 2 6 0 -0.115926 0.127851 1.375639 3 6 0 1.161706 -0.234160 2.153545 4 1 0 0.959767 -0.411968 3.213115 5 1 0 1.561826 -1.159819 1.723293 6 1 0 1.919828 0.548990 2.056788 7 6 0 -0.594661 1.611567 2.022545 8 6 0 -1.998376 1.434602 1.936807 9 6 0 -2.863385 1.803654 0.821697 10 1 0 -3.424171 0.918524 0.473311 11 1 0 -3.657393 2.461479 1.218161 12 1 0 -2.351727 2.296885 -0.005698 13 1 0 -2.477475 0.898622 2.759892 14 1 0 -0.219527 1.637692 3.045405 15 1 0 -0.160038 2.379770 1.382142 16 1 0 -0.872297 -0.637231 1.585932 17 1 0 -0.800920 0.529770 -0.681223 18 1 0 0.889125 0.982667 -0.356444 19 1 0 0.423190 -0.718869 -0.511734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524739 0.000000 3 C 2.562783 1.539004 0.000000 4 H 3.513447 2.196552 1.093199 0.000000 5 H 2.750093 2.143317 1.096384 1.772378 0.000000 6 H 2.856785 2.187604 1.094273 1.783886 1.777474 7 C 2.635552 1.687924 2.551214 2.815741 3.524283 8 C 3.172369 2.359264 3.580204 3.713407 4.410402 9 C 3.477214 3.265533 4.704027 5.024376 5.401624 10 H 3.638187 3.519069 5.018180 5.338132 5.544559 11 H 4.561736 4.244127 5.600458 5.792643 6.372535 12 H 3.193814 3.407581 4.838670 5.353936 5.500374 13 H 3.925209 2.843794 3.859338 3.706439 4.650556 14 H 3.475737 2.253547 2.491395 2.370647 3.570331 15 H 2.618552 2.252361 3.028976 3.521395 3.950935 16 H 2.164765 1.096207 2.149841 2.460676 2.493375 17 H 1.093994 2.204867 3.531487 4.376386 3.770806 18 H 1.094662 2.177372 2.802679 3.832981 3.060732 19 H 1.096275 2.137699 2.807857 3.775792 2.546817 6 7 8 9 10 6 H 0.000000 7 C 2.729999 0.000000 8 C 4.018834 1.417421 0.000000 9 C 5.096936 2.574110 1.458736 0.000000 10 H 5.585900 3.299479 2.107379 1.104223 0.000000 11 H 5.955359 3.278675 2.079246 1.104702 1.729134 12 H 5.055211 2.769605 2.154463 1.090712 1.810929 13 H 4.466864 2.144052 1.092831 2.173617 2.474890 14 H 2.596049 1.089793 2.105835 3.458671 4.171644 15 H 2.851796 1.090482 2.140206 2.820300 3.689957 16 H 3.069981 2.307553 2.384042 3.241359 3.189101 17 H 3.859992 2.919450 3.017731 2.852247 2.892321 18 H 2.659720 2.873452 3.714957 4.017881 4.392850 19 H 3.231826 3.590199 4.061622 4.352326 4.295761 11 12 13 14 15 11 H 0.000000 12 H 1.797132 0.000000 13 H 2.492321 3.101522 0.000000 14 H 3.979493 3.780217 2.392922 0.000000 15 H 3.502150 2.595471 3.076119 1.822268 0.000000 16 H 4.182586 3.651169 2.512692 2.780547 3.106628 17 H 3.936826 2.446228 3.845538 3.931064 2.844416 18 H 5.033596 3.514728 4.588312 3.637408 2.464816 19 H 5.455118 4.129287 4.661939 4.315056 3.678109 16 17 18 19 16 H 0.000000 17 H 2.550878 0.000000 18 H 3.082126 1.779565 0.000000 19 H 2.466811 1.756779 1.770999 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.833587 1.530999 -0.139289 2 6 0 -0.833211 0.077824 0.322353 3 6 0 -2.194149 -0.620860 0.154360 4 1 0 -2.192362 -1.628722 0.577792 5 1 0 -2.941632 -0.026653 0.693105 6 1 0 -2.485865 -0.672167 -0.899064 7 6 0 0.225648 -0.832823 -0.625606 8 6 0 1.384740 -0.714002 0.181531 9 6 0 2.415579 0.314210 0.091726 10 1 0 2.524927 0.821615 1.066350 11 1 0 3.387049 -0.196573 -0.033625 12 1 0 2.268758 1.034974 -0.713628 13 1 0 1.483298 -1.422631 1.007612 14 1 0 -0.181391 -1.843192 -0.659125 15 1 0 0.258921 -0.346774 -1.601208 16 1 0 -0.544499 0.014212 1.377943 17 1 0 0.136992 2.025076 -0.035908 18 1 0 -1.165647 1.619775 -1.178587 19 1 0 -1.538664 2.088966 0.487893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477152 2.1477296 1.7574677 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0669358098 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.99D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.004018 -0.000848 -0.002622 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167370978 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0104 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 -0.000600583 -0.000298975 -0.000610776 2 6 0.002532707 -0.001015255 0.000889591 3 6 -0.001425078 -0.000122991 -0.000455442 4 1 0.000299502 0.000067881 0.000126878 5 1 0.000000786 -0.000083660 0.000268582 6 1 0.000003111 -0.000239279 -0.000071875 7 6 -0.001048625 0.002175835 0.000635880 8 6 0.000927518 -0.001070647 0.000452173 9 6 0.000209679 -0.003248722 -0.003025239 10 1 0.000302080 0.001125830 0.000036818 11 1 0.000298887 0.000894479 0.001122595 12 1 -0.000376589 0.000705472 0.000535036 13 1 -0.000137688 0.000100471 0.000130230 14 1 0.000559445 0.000083319 -0.000350837 15 1 -0.000485856 0.000142927 0.000082927 16 1 -0.000703833 0.000220985 -0.000383118 17 1 -0.000314157 0.000354260 0.000327632 18 1 -0.000206807 0.000059866 0.000071530 19 1 0.000165503 0.000148203 0.000217416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248722 RMS 0.000899544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003204459 RMS 0.000632782 Search for a local minimum. Step number 16 out of a maximum of 100 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 15 16 DE= 1.73D-06 DEPred=-2.44D-06 R=-7.09D-01 Trust test=-7.09D-01 RLast= 1.47D-01 DXMaxT set to 8.45D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00022 0.00249 0.00277 0.00287 0.00825 Eigenvalues --- 0.02147 0.03365 0.04189 0.04583 0.05165 Eigenvalues --- 0.05272 0.05328 0.05445 0.05726 0.05834 Eigenvalues --- 0.06392 0.06841 0.07524 0.10553 0.13287 Eigenvalues --- 0.15119 0.15689 0.15846 0.15993 0.16032 Eigenvalues --- 0.16051 0.16100 0.16134 0.16505 0.16947 Eigenvalues --- 0.17381 0.19624 0.22315 0.26708 0.28669 Eigenvalues --- 0.29057 0.29867 0.31515 0.31724 0.31947 Eigenvalues --- 0.32114 0.32146 0.32167 0.32172 0.32178 Eigenvalues --- 0.32195 0.32222 0.32698 0.34078 0.34696 Eigenvalues --- 0.46357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.71403564D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44996 0.55004 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07685200 RMS(Int)= 0.00154948 Iteration 2 RMS(Cart)= 0.00280025 RMS(Int)= 0.00002980 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00002977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88134 -0.00012 -0.00008 0.00096 0.00088 2.88222 R2 2.06735 0.00018 -0.00002 0.00104 0.00102 2.06837 R3 2.06861 -0.00012 0.00007 -0.00013 -0.00006 2.06855 R4 2.07166 -0.00016 -0.00005 0.00011 0.00006 2.07172 R5 2.90830 -0.00091 -0.00039 0.00084 0.00045 2.90875 R6 3.18971 0.00058 -0.00008 -0.00395 -0.00402 3.18569 R7 2.07153 0.00026 -0.00025 0.00265 0.00240 2.07393 R8 2.06585 0.00006 -0.00003 0.00059 0.00056 2.06641 R9 2.07187 -0.00003 0.00002 0.00013 0.00014 2.07201 R10 2.06788 -0.00016 -0.00002 0.00009 0.00007 2.06795 R11 2.67854 -0.00098 -0.00016 -0.00044 -0.00060 2.67794 R12 2.05941 -0.00013 0.00028 -0.00088 -0.00060 2.05881 R13 2.06071 -0.00014 0.00006 -0.00067 -0.00062 2.06009 R14 2.75661 0.00063 -0.00031 0.00356 0.00325 2.75986 R15 2.06515 0.00011 0.00009 -0.00026 -0.00016 2.06499 R16 2.08668 -0.00107 -0.00049 0.00081 0.00032 2.08700 R17 2.08758 0.00072 0.00069 -0.00317 -0.00247 2.08511 R18 2.06115 -0.00026 -0.00002 0.00116 0.00114 2.06228 A1 1.98406 -0.00062 -0.00012 -0.00358 -0.00371 1.98035 A2 1.94424 0.00001 0.00020 -0.00349 -0.00330 1.94094 A3 1.88812 -0.00001 -0.00007 0.00318 0.00311 1.89123 A4 1.89887 0.00016 0.00013 -0.00151 -0.00140 1.89746 A5 1.86155 0.00044 0.00046 0.00138 0.00185 1.86340 A6 1.88262 0.00007 -0.00063 0.00477 0.00414 1.88675 A7 1.98167 0.00070 -0.00058 0.00861 0.00808 1.98975 A8 1.92229 -0.00090 0.00204 -0.01415 -0.01217 1.91012 A9 1.92508 -0.00010 0.00076 -0.00927 -0.00848 1.91660 A10 1.82193 0.00071 -0.00012 0.01109 0.01099 1.83291 A11 1.88775 -0.00022 0.00155 -0.00708 -0.00557 1.88217 A12 1.92227 -0.00016 -0.00389 0.01245 0.00850 1.93077 A13 1.95500 0.00038 0.00044 -0.00167 -0.00123 1.95377 A14 1.87885 0.00017 -0.00022 0.00350 0.00328 1.88213 A15 1.94133 0.00001 0.00039 -0.00229 -0.00190 1.93943 A16 1.88646 -0.00026 -0.00014 -0.00023 -0.00036 1.88610 A17 1.90719 -0.00020 -0.00006 -0.00043 -0.00049 1.90669 A18 1.89305 -0.00011 -0.00046 0.00133 0.00087 1.89392 A19 1.71929 -0.00320 0.00500 -0.03465 -0.02963 1.68967 A20 1.85788 0.00058 -0.00328 0.01612 0.01281 1.87069 A21 1.85576 0.00141 0.00031 0.00793 0.00817 1.86393 A22 1.98304 0.00129 -0.00057 0.00460 0.00410 1.98714 A23 2.03436 0.00019 -0.00116 0.00427 0.00311 2.03747 A24 1.97917 -0.00055 0.00016 -0.00087 -0.00082 1.97834 A25 2.21668 -0.00112 -0.00026 -0.00094 -0.00120 2.21548 A26 2.03738 0.00063 0.00029 -0.00130 -0.00101 2.03637 A27 2.02624 0.00050 0.00014 0.00175 0.00189 2.02814 A28 1.91722 0.00119 0.00206 -0.00588 -0.00384 1.91338 A29 1.87813 -0.00201 -0.00272 0.01177 0.00905 1.88717 A30 1.99997 0.00023 0.00036 -0.00325 -0.00291 1.99706 A31 1.79829 0.00054 -0.00016 0.00589 0.00572 1.80401 A32 1.94055 -0.00001 0.00125 -0.00607 -0.00484 1.93571 A33 1.91786 0.00001 -0.00102 -0.00084 -0.00185 1.91600 D1 -3.12529 -0.00008 -0.00592 0.02094 0.01502 -3.11027 D2 -1.08943 0.00065 -0.00506 0.03081 0.02570 -1.06373 D3 1.03600 -0.00021 -0.00808 0.03093 0.02287 1.05887 D4 -0.97249 -0.00034 -0.00568 0.01348 0.00782 -0.96467 D5 1.06338 0.00039 -0.00482 0.02335 0.01850 1.08187 D6 -3.09438 -0.00047 -0.00784 0.02347 0.01567 -3.07871 D7 1.09384 -0.00025 -0.00638 0.01925 0.01288 1.10672 D8 3.12971 0.00048 -0.00552 0.02912 0.02356 -3.12992 D9 -1.02805 -0.00038 -0.00854 0.02924 0.02073 -1.00732 D10 -3.04818 -0.00025 -0.00372 -0.01370 -0.01740 -3.06558 D11 -0.97668 -0.00025 -0.00377 -0.01273 -0.01648 -0.99317 D12 1.09494 -0.00027 -0.00424 -0.01028 -0.01450 1.08044 D13 1.14120 0.00000 -0.00582 -0.00835 -0.01421 1.12698 D14 -3.07049 0.00001 -0.00587 -0.00739 -0.01330 -3.08379 D15 -0.99887 -0.00002 -0.00634 -0.00493 -0.01131 -1.01018 D16 -0.90558 -0.00007 -0.00200 -0.02495 -0.02694 -0.93251 D17 1.16592 -0.00007 -0.00205 -0.02399 -0.02602 1.13990 D18 -3.04564 -0.00009 -0.00252 -0.02153 -0.02403 -3.06968 D19 1.61580 -0.00086 -0.02428 0.12200 0.09773 1.71353 D20 -2.61117 -0.00059 -0.02393 0.11795 0.09397 -2.51720 D21 -0.49592 -0.00018 -0.02529 0.12948 0.10423 -0.39170 D22 -2.53412 -0.00008 -0.02395 0.13129 0.10732 -2.42680 D23 -0.47790 0.00019 -0.02359 0.12725 0.10356 -0.37434 D24 1.63734 0.00059 -0.02495 0.13877 0.11381 1.75116 D25 -0.51129 -0.00004 -0.02401 0.13473 0.11079 -0.40051 D26 1.54492 0.00023 -0.02365 0.13069 0.10703 1.65195 D27 -2.62302 0.00064 -0.02502 0.14222 0.11728 -2.50574 D28 -1.58161 -0.00027 -0.00886 0.00655 -0.00231 -1.58392 D29 1.47479 -0.00015 -0.00623 -0.00060 -0.00684 1.46795 D30 2.74324 0.00034 -0.00758 0.00504 -0.00254 2.74070 D31 -0.48354 0.00046 -0.00496 -0.00211 -0.00707 -0.49062 D32 0.39261 -0.00047 -0.00589 -0.00354 -0.00943 0.38318 D33 -2.83418 -0.00036 -0.00327 -0.01069 -0.01396 -2.84813 D34 2.16054 0.00034 0.01013 -0.02482 -0.01469 2.14585 D35 -2.17699 0.00052 0.00953 -0.01475 -0.00522 -2.18221 D36 -0.03850 -0.00081 0.00644 -0.00924 -0.00281 -0.04131 D37 -0.89633 0.00022 0.00752 -0.01758 -0.01005 -0.90639 D38 1.04932 0.00039 0.00692 -0.00751 -0.00059 1.04873 D39 -3.09537 -0.00093 0.00383 -0.00200 0.00182 -3.09355 Item Value Threshold Converged? Maximum Force 0.003204 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.194547 0.001800 NO RMS Displacement 0.076900 0.001200 NO Predicted change in Energy=-9.490364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152241 0.293357 -0.144385 2 6 0 -0.120665 0.158243 1.350108 3 6 0 1.107102 -0.268055 2.174809 4 1 0 0.856818 -0.428547 3.227109 5 1 0 1.474755 -1.215991 1.764353 6 1 0 1.907278 0.475025 2.103633 7 6 0 -0.568425 1.657893 1.976577 8 6 0 -1.968370 1.439538 1.950909 9 6 0 -2.886056 1.755526 0.859610 10 1 0 -3.421119 0.840953 0.548250 11 1 0 -3.689270 2.396623 1.261251 12 1 0 -2.417658 2.243367 0.003117 13 1 0 -2.397758 0.908477 2.803957 14 1 0 -0.151261 1.724747 2.980801 15 1 0 -0.177291 2.413493 1.295020 16 1 0 -0.912425 -0.582929 1.518155 17 1 0 -0.718267 0.626818 -0.717994 18 1 0 0.982617 0.980712 -0.334730 19 1 0 0.429723 -0.692601 -0.535259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525203 0.000000 3 C 2.570137 1.539244 0.000000 4 H 3.519168 2.196116 1.093496 0.000000 5 H 2.769559 2.146039 1.096460 1.772447 0.000000 6 H 2.857751 2.186482 1.094311 1.783846 1.778122 7 C 2.622937 1.685795 2.560462 2.819287 3.532539 8 C 3.193897 2.327379 3.524845 3.619407 4.352212 9 C 3.518123 3.230988 4.665826 4.938048 5.353984 10 H 3.680830 3.464400 4.937649 5.204676 5.447891 11 H 4.599646 4.213453 5.562398 5.702025 6.322282 12 H 3.229346 3.382056 4.842253 5.315584 5.497271 13 H 3.946339 2.803869 3.750213 3.543861 4.537676 14 H 3.450765 2.261422 2.490855 2.390306 3.573739 15 H 2.583690 2.256633 3.100708 3.588807 4.015306 16 H 2.159961 1.097479 2.146818 2.464665 2.481937 17 H 1.094535 2.203120 3.535686 4.377045 3.790427 18 H 1.094629 2.175401 2.805834 3.832562 3.077963 19 H 1.096308 2.140437 2.825517 3.795727 2.579583 6 7 8 9 10 6 H 0.000000 7 C 2.746713 0.000000 8 C 3.996781 1.417104 0.000000 9 C 5.115010 2.574599 1.460456 0.000000 10 H 5.562818 3.293231 2.106238 1.104392 0.000000 11 H 5.976914 3.285892 2.086417 1.103393 1.732162 12 H 5.122917 2.767126 2.154506 1.091314 1.808555 13 H 4.383113 2.143045 1.092744 2.176330 2.477911 14 H 2.562970 1.089477 2.108057 3.461142 4.170176 15 H 2.959213 1.090155 2.141668 2.821331 3.681436 16 H 3.068025 2.312957 2.322212 3.130059 3.043305 17 H 3.857215 2.888994 3.057175 2.908973 2.992431 18 H 2.656376 2.864690 3.760717 4.122307 4.493560 19 H 3.241954 3.581961 4.059298 4.351249 4.284246 11 12 13 14 15 11 H 0.000000 12 H 1.795379 0.000000 13 H 2.502503 3.102746 0.000000 14 H 3.990711 3.777847 2.396731 0.000000 15 H 3.512182 2.591757 3.077733 1.821237 0.000000 16 H 4.081005 3.542459 2.466535 2.836208 3.093341 17 H 3.984531 2.453806 3.912054 3.899748 2.745376 18 H 5.135999 3.642844 4.613406 3.582180 2.460556 19 H 5.453151 4.125207 4.659234 4.306250 3.655982 16 17 18 19 16 H 0.000000 17 H 2.549813 0.000000 18 H 3.077230 1.779084 0.000000 19 H 2.455585 1.758447 1.773663 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.877297 1.533734 -0.149591 2 6 0 -0.811933 0.079255 0.304791 3 6 0 -2.154923 -0.666985 0.211116 4 1 0 -2.088112 -1.680808 0.615385 5 1 0 -2.889953 -0.111602 0.805679 6 1 0 -2.508722 -0.713758 -0.823367 7 6 0 0.234594 -0.776705 -0.702193 8 6 0 1.368940 -0.717608 0.145126 9 6 0 2.407188 0.309492 0.151371 10 1 0 2.476085 0.761251 1.156781 11 1 0 3.383876 -0.188912 0.028290 12 1 0 2.285929 1.078331 -0.613578 13 1 0 1.435927 -1.476190 0.928808 14 1 0 -0.177453 -1.778636 -0.817575 15 1 0 0.293086 -0.222982 -1.639426 16 1 0 -0.471942 0.030080 1.347119 17 1 0 0.088614 2.046919 -0.108795 18 1 0 -1.274736 1.613459 -1.166400 19 1 0 -1.552022 2.075744 0.523359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6477794 2.1620485 1.7784319 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3156892554 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999914 -0.011832 -0.001624 -0.005423 Ang= -1.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167528937 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0104 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 -0.000636306 -0.000100450 -0.000985370 2 6 0.002303359 -0.001604070 0.001357370 3 6 -0.001658946 0.000012622 -0.000548162 4 1 0.000405249 -0.000016843 0.000061190 5 1 -0.000168018 0.000049793 0.000244352 6 1 -0.000135820 -0.000182545 -0.000028796 7 6 -0.001007108 0.002973959 0.000738739 8 6 0.000861692 -0.001015157 0.000353183 9 6 0.000934075 -0.004193886 -0.004077788 10 1 -0.000020811 0.001519850 0.000116650 11 1 0.000194078 0.000927563 0.001637797 12 1 -0.000444208 0.000678348 0.000816924 13 1 -0.000282358 0.000371417 0.000223706 14 1 0.000896301 -0.000234525 -0.000451279 15 1 -0.000607155 0.000234230 0.000238901 16 1 -0.000533732 0.000128230 -0.000397922 17 1 -0.000116561 0.000255127 0.000416998 18 1 -0.000232116 -0.000045943 -0.000052157 19 1 0.000248383 0.000242279 0.000335664 ------------------------------------------------------------------- Cartesian Forces: Max 0.004193886 RMS 0.001123171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003422212 RMS 0.000726941 Search for a local minimum. Step number 17 out of a maximum of 100 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 15 16 17 DE= -1.58D-04 DEPred=-9.49D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 1.4217D+00 9.9988D-01 Trust test= 1.66D+00 RLast= 3.33D-01 DXMaxT set to 1.00D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00000 0.00202 0.00282 0.00327 0.00786 Eigenvalues --- 0.02230 0.03365 0.03803 0.04734 0.05043 Eigenvalues --- 0.05215 0.05337 0.05496 0.05759 0.05819 Eigenvalues --- 0.06627 0.06688 0.07985 0.11329 0.12570 Eigenvalues --- 0.15108 0.15590 0.15742 0.15970 0.16026 Eigenvalues --- 0.16052 0.16094 0.16108 0.16429 0.16791 Eigenvalues --- 0.17668 0.19604 0.22839 0.26702 0.28588 Eigenvalues --- 0.28786 0.30849 0.31429 0.31727 0.31881 Eigenvalues --- 0.32102 0.32145 0.32165 0.32168 0.32181 Eigenvalues --- 0.32212 0.32321 0.32681 0.34028 0.34708 Eigenvalues --- 1.10394 Eigenvalue 1 is 2.47D-06 Eigenvector: D27 D24 D25 D21 D22 1 0.34653 0.33921 0.32881 0.32212 0.32149 D26 D23 D19 D20 A19 1 0.31955 0.31223 0.30440 0.29513 -0.08183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.62220677D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15178 1.00920 -2.00000 2.68354 -0.52137 RFO-DIIS coefs: -0.32315 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14934281 RMS(Int)= 0.00600161 Iteration 2 RMS(Cart)= 0.01093059 RMS(Int)= 0.00008926 Iteration 3 RMS(Cart)= 0.00004906 RMS(Int)= 0.00008512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88222 0.00018 -0.00167 0.00059 -0.00108 2.88114 R2 2.06837 -0.00005 -0.00124 0.00109 -0.00015 2.06822 R3 2.06855 -0.00020 0.00064 0.00005 0.00069 2.06924 R4 2.07172 -0.00027 -0.00041 0.00009 -0.00032 2.07140 R5 2.90875 -0.00135 -0.00358 -0.00127 -0.00485 2.90390 R6 3.18569 0.00083 0.00540 -0.00086 0.00454 3.19023 R7 2.07393 0.00024 -0.00413 0.00205 -0.00208 2.07185 R8 2.06641 -0.00003 -0.00072 0.00062 -0.00010 2.06631 R9 2.07201 -0.00019 0.00004 0.00039 0.00043 2.07244 R10 2.06795 -0.00022 -0.00007 0.00010 0.00004 2.06798 R11 2.67794 -0.00095 0.00009 -0.00046 -0.00037 2.67757 R12 2.05881 -0.00009 0.00198 -0.00062 0.00136 2.06017 R13 2.06009 -0.00020 0.00120 -0.00036 0.00084 2.06094 R14 2.75986 0.00048 -0.00515 0.00293 -0.00222 2.75764 R15 2.06499 0.00010 0.00056 -0.00023 0.00033 2.06531 R16 2.08700 -0.00128 -0.00393 -0.00075 -0.00467 2.08232 R17 2.08511 0.00099 0.00722 -0.00128 0.00593 2.09104 R18 2.06228 -0.00053 -0.00121 0.00114 -0.00007 2.06222 A1 1.98035 -0.00059 0.00338 -0.00405 -0.00065 1.97969 A2 1.94094 0.00021 0.00537 -0.00225 0.00314 1.94408 A3 1.89123 -0.00014 -0.00367 0.00344 -0.00023 1.89099 A4 1.89746 0.00009 0.00234 -0.00160 0.00077 1.89824 A5 1.86340 0.00049 0.00026 0.00164 0.00189 1.86529 A6 1.88675 -0.00002 -0.00867 0.00339 -0.00529 1.88147 A7 1.98975 0.00070 -0.01222 0.00838 -0.00398 1.98577 A8 1.91012 -0.00080 0.02517 -0.01002 0.01519 1.92532 A9 1.91660 -0.00013 0.01412 -0.00758 0.00642 1.92302 A10 1.83291 0.00053 -0.01381 0.00929 -0.00457 1.82835 A11 1.88217 -0.00024 0.01545 -0.00388 0.01169 1.89387 A12 1.93077 -0.00004 -0.03159 0.00480 -0.02669 1.90408 A13 1.95377 0.00057 0.00419 -0.00095 0.00325 1.95701 A14 1.88213 -0.00003 -0.00480 0.00305 -0.00175 1.88037 A15 1.93943 -0.00010 0.00480 -0.00108 0.00372 1.94315 A16 1.88610 -0.00027 -0.00071 -0.00062 -0.00133 1.88476 A17 1.90669 -0.00023 -0.00019 -0.00073 -0.00091 1.90579 A18 1.89392 0.00003 -0.00378 0.00043 -0.00336 1.89056 A19 1.68967 -0.00342 0.06360 -0.02476 0.03880 1.72846 A20 1.87069 0.00037 -0.03270 0.01157 -0.02110 1.84959 A21 1.86393 0.00159 -0.00909 0.00560 -0.00332 1.86061 A22 1.98714 0.00157 -0.00752 0.00443 -0.00337 1.98377 A23 2.03747 0.00014 -0.01104 0.00218 -0.00870 2.02877 A24 1.97834 -0.00059 0.00187 -0.00101 0.00115 1.97950 A25 2.21548 -0.00114 -0.00184 -0.00316 -0.00499 2.21049 A26 2.03637 0.00076 0.00361 0.00041 0.00403 2.04040 A27 2.02814 0.00040 -0.00045 0.00250 0.00206 2.03020 A28 1.91338 0.00172 0.01820 -0.00011 0.01812 1.93150 A29 1.88717 -0.00282 -0.02809 0.00391 -0.02422 1.86296 A30 1.99706 0.00026 0.00423 -0.00350 0.00072 1.99778 A31 1.80401 0.00042 -0.00456 0.00855 0.00401 1.80802 A32 1.93571 0.00003 0.01366 -0.00288 0.01082 1.94653 A33 1.91600 0.00032 -0.00622 -0.00462 -0.01091 1.90509 D1 -3.11027 -0.00010 -0.05304 0.00776 -0.04528 3.12763 D2 -1.06373 0.00047 -0.06118 0.01789 -0.04318 -1.10691 D3 1.05887 -0.00018 -0.07496 0.01260 -0.06246 0.99641 D4 -0.96467 -0.00027 -0.04321 0.00091 -0.04232 -1.00700 D5 1.08187 0.00030 -0.05135 0.01103 -0.04022 1.04165 D6 -3.07871 -0.00034 -0.06513 0.00574 -0.05950 -3.13821 D7 1.10672 -0.00026 -0.05296 0.00588 -0.04709 1.05963 D8 -3.12992 0.00031 -0.06110 0.01600 -0.04499 3.10828 D9 -1.00732 -0.00033 -0.07488 0.01071 -0.06427 -1.07159 D10 -3.06558 -0.00018 0.00026 -0.01846 -0.01823 -3.08381 D11 -0.99317 -0.00019 -0.00121 -0.01784 -0.01908 -1.01225 D12 1.08044 -0.00022 -0.00601 -0.01606 -0.02210 1.05833 D13 1.12698 0.00005 -0.01469 -0.01704 -0.03164 1.09534 D14 -3.08379 0.00004 -0.01616 -0.01642 -0.03249 -3.11628 D15 -1.01018 0.00001 -0.02097 -0.01464 -0.03552 -1.04570 D16 -0.93251 -0.00006 0.02144 -0.02545 -0.00406 -0.93658 D17 1.13990 -0.00007 0.01997 -0.02483 -0.00491 1.13499 D18 -3.06968 -0.00010 0.01517 -0.02305 -0.00794 -3.07761 D19 1.71353 -0.00086 -0.25455 0.06046 -0.19419 1.51934 D20 -2.51720 -0.00045 -0.24732 0.05852 -0.18859 -2.70579 D21 -0.39170 -0.00008 -0.26701 0.06673 -0.20027 -0.59197 D22 -2.42680 -0.00014 -0.26380 0.07048 -0.19336 -2.62016 D23 -0.37434 0.00026 -0.25657 0.06854 -0.18776 -0.56210 D24 1.75116 0.00064 -0.27627 0.07676 -0.19944 1.55172 D25 -0.40051 -0.00015 -0.26788 0.07337 -0.19479 -0.59530 D26 1.65195 0.00026 -0.26065 0.07143 -0.18919 1.46275 D27 -2.50574 0.00063 -0.28034 0.07964 -0.20087 -2.70661 D28 -1.58392 -0.00029 -0.04313 -0.00379 -0.04691 -1.63084 D29 1.46795 -0.00010 -0.02260 -0.00706 -0.02967 1.43828 D30 2.74070 0.00061 -0.03707 -0.00527 -0.04235 2.69835 D31 -0.49062 0.00080 -0.01655 -0.00854 -0.02510 -0.51572 D32 0.38318 -0.00042 -0.01940 -0.01125 -0.03064 0.35254 D33 -2.84813 -0.00024 0.00112 -0.01452 -0.01340 -2.86153 D34 2.14585 0.00065 0.08182 -0.00593 0.07588 2.22173 D35 -2.18221 0.00054 0.07072 0.00607 0.07675 -2.10546 D36 -0.04131 -0.00097 0.04492 0.00066 0.04563 0.00431 D37 -0.90639 0.00045 0.06123 -0.00258 0.05863 -0.84775 D38 1.04873 0.00034 0.05012 0.00942 0.05950 1.10823 D39 -3.09355 -0.00117 0.02433 0.00401 0.02838 -3.06517 Item Value Threshold Converged? Maximum Force 0.003422 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.383266 0.001800 NO RMS Displacement 0.150096 0.001200 NO Predicted change in Energy=-6.956873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053996 0.225339 -0.107711 2 6 0 -0.101441 0.106673 1.404326 3 6 0 1.211477 -0.204920 2.139535 4 1 0 1.059633 -0.341385 3.213749 5 1 0 1.608369 -1.142439 1.731780 6 1 0 1.954515 0.582143 1.978339 7 6 0 -0.621913 1.574067 2.056911 8 6 0 -2.020280 1.399678 1.909289 9 6 0 -2.840044 1.845109 0.787201 10 1 0 -3.436622 1.010123 0.385806 11 1 0 -3.601291 2.532835 1.201870 12 1 0 -2.286537 2.357294 -0.001587 13 1 0 -2.530438 0.818350 2.681470 14 1 0 -0.288385 1.575942 3.094835 15 1 0 -0.167933 2.361618 1.454353 16 1 0 -0.831332 -0.673860 1.649417 17 1 0 -0.886734 0.433539 -0.626857 18 1 0 0.782191 0.998247 -0.374838 19 1 0 0.424740 -0.731702 -0.492596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524631 0.000000 3 C 2.564177 1.536677 0.000000 4 H 3.516331 2.196101 1.093442 0.000000 5 H 2.769589 2.142652 1.096690 1.771731 0.000000 6 H 2.844448 2.186896 1.094330 1.783243 1.776173 7 C 2.638467 1.688195 2.555962 2.799076 3.529769 8 C 3.122496 2.368289 3.615522 3.770780 4.434068 9 C 3.435111 3.301962 4.737747 5.086883 5.441144 10 H 3.611628 3.602366 5.114364 5.480890 5.647752 11 H 4.516709 4.263356 5.615804 5.833782 6.397578 12 H 3.167742 3.437518 4.835850 5.368250 5.515703 13 H 3.848441 2.835067 3.916976 3.810107 4.677214 14 H 3.492514 2.247559 2.516675 2.346793 3.584019 15 H 2.655746 2.256480 2.993220 3.450887 3.938354 16 H 2.163299 1.096376 2.152484 2.476575 2.485657 17 H 1.094455 2.202097 3.530304 4.374827 3.777885 18 H 1.094994 2.177415 2.820278 3.840514 3.114955 19 H 1.096137 2.139639 2.797243 3.780534 2.552946 6 7 8 9 10 6 H 0.000000 7 C 2.761896 0.000000 8 C 4.058586 1.416910 0.000000 9 C 5.099185 2.570162 1.459282 0.000000 10 H 5.637702 3.321628 2.116313 1.101919 0.000000 11 H 5.939283 3.244538 2.069803 1.106532 1.735433 12 H 5.005775 2.760766 2.153919 1.091279 1.813184 13 H 4.545876 2.145612 1.092917 2.176775 2.475484 14 H 2.695329 1.090197 2.106193 3.450882 4.191705 15 H 2.818844 1.090601 2.136231 2.802151 3.694950 16 H 3.073544 2.294140 2.404306 3.335198 3.349634 17 H 3.857696 2.928061 2.941153 2.794192 2.803545 18 H 2.661752 2.866440 3.637612 3.897191 4.286853 19 H 3.189344 3.593333 4.036082 4.351627 4.326161 11 12 13 14 15 11 H 0.000000 12 H 1.791006 0.000000 13 H 2.505076 3.102682 0.000000 14 H 3.933740 3.767088 2.402420 0.000000 15 H 3.446884 2.570654 3.077162 1.822903 0.000000 16 H 4.260969 3.745841 2.485716 2.728669 3.113242 17 H 3.888458 2.459927 3.714144 3.938794 2.926704 18 H 4.904680 3.376895 4.510753 3.676750 2.471327 19 H 5.453196 4.139325 4.605479 4.324747 3.702770 16 17 18 19 16 H 0.000000 17 H 2.531961 0.000000 18 H 3.081721 1.779809 0.000000 19 H 2.483805 1.759482 1.770413 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.780410 1.527865 -0.120412 2 6 0 -0.856886 0.072867 0.328624 3 6 0 -2.231324 -0.574911 0.099104 4 1 0 -2.273735 -1.597952 0.482773 5 1 0 -2.976100 0.020959 0.640376 6 1 0 -2.498065 -0.577346 -0.962216 7 6 0 0.218939 -0.873340 -0.564292 8 6 0 1.379695 -0.699577 0.229486 9 6 0 2.424311 0.301195 0.037817 10 1 0 2.598631 0.864596 0.968632 11 1 0 3.371134 -0.251261 -0.112955 12 1 0 2.260479 0.968867 -0.809688 13 1 0 1.474844 -1.336404 1.112587 14 1 0 -0.180834 -1.887272 -0.538744 15 1 0 0.251989 -0.445611 -1.566972 16 1 0 -0.607351 -0.008049 1.393155 17 1 0 0.196553 1.987666 0.058356 18 1 0 -1.029734 1.631911 -1.181555 19 1 0 -1.513762 2.105298 0.454289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8537210 2.1361201 1.7471843 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0433177788 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.86D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 0.019880 0.003604 0.012654 Ang= 2.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167404395 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0104 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 0.000028361 0.000321898 -0.000346376 2 6 -0.000302062 -0.001205826 -0.000352343 3 6 -0.000440869 0.000154712 0.000233853 4 1 0.000199446 -0.000074350 -0.000142143 5 1 -0.000265516 0.000125139 -0.000026049 6 1 -0.000175284 0.000058916 0.000037303 7 6 -0.000310654 0.001627768 0.000618578 8 6 0.000147930 0.000151439 0.000250248 9 6 0.001058272 -0.002063689 -0.002266854 10 1 -0.000228108 0.000714008 0.000153177 11 1 -0.000081287 0.000117832 0.001014353 12 1 -0.000284401 0.000196502 0.000586087 13 1 -0.000197877 0.000470407 0.000200079 14 1 0.000479369 -0.000289715 -0.000138919 15 1 -0.000188968 0.000079397 0.000178330 16 1 0.000243686 -0.000177404 -0.000122118 17 1 0.000319484 -0.000113521 0.000124426 18 1 -0.000058142 -0.000247387 -0.000164769 19 1 0.000056620 0.000153876 0.000163138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266854 RMS 0.000581812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626401 RMS 0.000329765 Search for a local minimum. Step number 18 out of a maximum of 100 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 14 15 16 17 18 DE= 1.25D-04 DEPred=-6.96D-05 R=-1.79D+00 Trust test=-1.79D+00 RLast= 6.33D-01 DXMaxT set to 5.00D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00000 0.00260 0.00285 0.00333 0.01023 Eigenvalues --- 0.02219 0.03414 0.03914 0.04492 0.05106 Eigenvalues --- 0.05227 0.05291 0.05329 0.05763 0.05831 Eigenvalues --- 0.05849 0.06936 0.08436 0.10664 0.13831 Eigenvalues --- 0.15355 0.15419 0.15804 0.15996 0.16021 Eigenvalues --- 0.16063 0.16080 0.16119 0.16497 0.17036 Eigenvalues --- 0.18609 0.20352 0.21335 0.26778 0.28631 Eigenvalues --- 0.28966 0.30825 0.31454 0.31731 0.31794 Eigenvalues --- 0.32064 0.32147 0.32154 0.32174 0.32184 Eigenvalues --- 0.32196 0.32370 0.32727 0.33994 0.34691 Eigenvalues --- 0.99852 Eigenvalue 1 is 1.56D-06 Eigenvector: D27 D24 D25 D21 D22 1 0.34361 0.33779 0.32601 0.32218 0.32020 D26 D23 D19 D20 D3 1 0.31835 0.31253 0.30459 0.29693 0.08195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.40328921D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 14 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15264 0.79897 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.04839 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.17908740 RMS(Int)= 0.06694672 Iteration 2 RMS(Cart)= 0.14566186 RMS(Int)= 0.00582058 Iteration 3 RMS(Cart)= 0.01051770 RMS(Int)= 0.00031993 Iteration 4 RMS(Cart)= 0.00003715 RMS(Int)= 0.00031893 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88114 0.00027 0.00077 0.00141 0.00218 2.88331 R2 2.06822 -0.00035 0.00003 0.00227 0.00231 2.07053 R3 2.06924 -0.00017 -0.00055 -0.00011 -0.00066 2.06858 R4 2.07140 -0.00017 0.00025 0.00024 0.00049 2.07189 R5 2.90390 -0.00059 0.00378 -0.00088 0.00290 2.90680 R6 3.19023 0.00098 -0.00312 -0.00051 -0.00363 3.18659 R7 2.07185 -0.00006 0.00146 0.00567 0.00713 2.07899 R8 2.06631 -0.00016 0.00003 0.00143 0.00146 2.06776 R9 2.07244 -0.00019 -0.00036 0.00078 0.00042 2.07287 R10 2.06798 -0.00008 -0.00005 0.00048 0.00042 2.06841 R11 2.67757 -0.00035 0.00018 -0.00113 -0.00095 2.67662 R12 2.06017 0.00001 -0.00101 -0.00278 -0.00379 2.05638 R13 2.06094 -0.00012 -0.00065 -0.00113 -0.00178 2.05916 R14 2.75764 -0.00018 0.00151 0.00816 0.00967 2.76732 R15 2.06531 -0.00002 -0.00022 -0.00103 -0.00124 2.06407 R16 2.08232 -0.00047 0.00367 -0.00003 0.00364 2.08596 R17 2.09104 0.00051 -0.00442 -0.00557 -0.00999 2.08105 R18 2.06222 -0.00048 -0.00011 0.00270 0.00259 2.06481 A1 1.97969 0.00006 0.00073 -0.00823 -0.00755 1.97214 A2 1.94408 0.00032 -0.00227 -0.00587 -0.00819 1.93589 A3 1.89099 -0.00023 -0.00010 0.00764 0.00755 1.89854 A4 1.89824 -0.00011 -0.00049 -0.00356 -0.00416 1.89408 A5 1.86529 0.00006 -0.00148 0.00172 0.00026 1.86556 A6 1.88147 -0.00012 0.00384 0.00968 0.01353 1.89500 A7 1.98577 0.00003 0.00262 0.01963 0.02260 2.00837 A8 1.92532 0.00027 -0.01091 -0.02988 -0.04086 1.88446 A9 1.92302 -0.00009 -0.00444 -0.01933 -0.02333 1.89969 A10 1.82835 -0.00041 0.00291 0.02034 0.02334 1.85169 A11 1.89387 -0.00001 -0.00865 -0.01540 -0.02454 1.86932 A12 1.90408 0.00020 0.01987 0.02766 0.04730 1.95138 A13 1.95701 0.00036 -0.00237 -0.00311 -0.00550 1.95152 A14 1.88037 -0.00034 0.00108 0.00743 0.00852 1.88889 A15 1.94315 -0.00018 -0.00282 -0.00409 -0.00692 1.93623 A16 1.88476 -0.00001 0.00106 -0.00113 -0.00006 1.88470 A17 1.90579 -0.00006 0.00077 -0.00144 -0.00071 1.90508 A18 1.89056 0.00023 0.00255 0.00275 0.00532 1.89587 A19 1.72846 -0.00076 -0.02860 -0.07562 -0.10396 1.62450 A20 1.84959 -0.00004 0.01526 0.03845 0.05348 1.90308 A21 1.86061 0.00032 0.00222 0.01233 0.01401 1.87461 A22 1.98377 0.00038 0.00262 0.01077 0.01457 1.99834 A23 2.02877 0.00014 0.00656 0.01054 0.01640 2.04517 A24 1.97950 -0.00014 -0.00074 -0.00227 -0.00404 1.97545 A25 2.21049 -0.00005 0.00412 -0.00561 -0.00157 2.20892 A26 2.04040 0.00016 -0.00309 -0.00073 -0.00390 2.03650 A27 2.03020 -0.00010 -0.00187 0.00535 0.00339 2.03359 A28 1.93150 0.00093 -0.01391 -0.00748 -0.02164 1.90987 A29 1.86296 -0.00163 0.01800 0.01895 0.03700 1.89995 A30 1.99778 0.00014 -0.00005 -0.00902 -0.00927 1.98851 A31 1.80802 0.00003 -0.00409 0.02035 0.01627 1.82429 A32 1.94653 0.00006 -0.00804 -0.01071 -0.01917 1.92736 A33 1.90509 0.00037 0.00898 -0.00767 0.00137 1.90647 D1 3.12763 0.00001 0.03414 0.03803 0.07216 -3.08340 D2 -1.10691 -0.00030 0.03200 0.05594 0.08756 -1.01935 D3 0.99641 0.00007 0.04684 0.05866 0.10580 1.10221 D4 -1.00700 0.00016 0.03230 0.02261 0.05496 -0.95203 D5 1.04165 -0.00015 0.03016 0.04052 0.07036 1.11201 D6 -3.13821 0.00021 0.04500 0.04324 0.08860 -3.04961 D7 1.05963 0.00006 0.03561 0.03578 0.07141 1.13104 D8 3.10828 -0.00026 0.03347 0.05369 0.08681 -3.08810 D9 -1.07159 0.00011 0.04831 0.05641 0.10505 -0.96654 D10 -3.08381 0.00011 0.01440 -0.02580 -0.01131 -3.09512 D11 -1.01225 0.00009 0.01500 -0.02427 -0.00920 -1.02145 D12 1.05833 0.00006 0.01715 -0.01867 -0.00146 1.05687 D13 1.09534 0.00004 0.02441 -0.01370 0.01040 1.10574 D14 -3.11628 0.00002 0.02500 -0.01218 0.01251 -3.10377 D15 -1.04570 -0.00002 0.02716 -0.00658 0.02025 -1.02545 D16 -0.93658 0.00001 0.00411 -0.04871 -0.04435 -0.98092 D17 1.13499 -0.00001 0.00470 -0.04718 -0.04224 1.09275 D18 -3.07761 -0.00004 0.00685 -0.04159 -0.03450 -3.11212 D19 1.51934 0.00014 0.14462 0.24255 0.38759 1.90693 D20 -2.70579 0.00023 0.14048 0.23619 0.37587 -2.32993 D21 -0.59197 0.00021 0.14900 0.25992 0.40883 -0.18314 D22 -2.62016 0.00008 0.14350 0.26203 0.40575 -2.21440 D23 -0.56210 0.00017 0.13935 0.25567 0.39402 -0.16808 D24 1.55172 0.00015 0.14788 0.27941 0.42699 1.97871 D25 -0.59530 -0.00005 0.14443 0.26748 0.41302 -0.18228 D26 1.46275 0.00004 0.14029 0.26113 0.40129 1.86404 D27 -2.70661 0.00002 0.14881 0.28486 0.43425 -2.27236 D28 -1.63084 0.00006 0.03605 0.02869 0.06476 -1.56608 D29 1.43828 0.00014 0.02320 0.01195 0.03523 1.47351 D30 2.69835 0.00039 0.03297 0.02145 0.05441 2.75276 D31 -0.51572 0.00046 0.02012 0.00472 0.02487 -0.49085 D32 0.35254 0.00003 0.02384 0.00140 0.02516 0.37770 D33 -2.86153 0.00011 0.01100 -0.01533 -0.00437 -2.86590 D34 2.22173 0.00045 -0.05849 -0.05087 -0.10922 2.11251 D35 -2.10546 0.00007 -0.06067 -0.02060 -0.08127 -2.18674 D36 0.00431 -0.00054 -0.03610 -0.02246 -0.05877 -0.05446 D37 -0.84775 0.00037 -0.04565 -0.03400 -0.07947 -0.92722 D38 1.10823 -0.00002 -0.04782 -0.00374 -0.05152 1.05672 D39 -3.06517 -0.00062 -0.02326 -0.00559 -0.02901 -3.09419 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.804823 0.001800 NO RMS Displacement 0.302515 0.001200 NO Predicted change in Energy=-3.552527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250125 0.374557 -0.175196 2 6 0 -0.133733 0.219759 1.293377 3 6 0 0.979546 -0.325501 2.204089 4 1 0 0.633739 -0.459065 3.233594 5 1 0 1.287348 -1.305900 1.820297 6 1 0 1.848663 0.339836 2.200653 7 6 0 -0.522384 1.747017 1.893332 8 6 0 -1.902744 1.443316 1.985936 9 6 0 -2.911492 1.641845 0.943110 10 1 0 -3.381720 0.673693 0.698084 11 1 0 -3.731930 2.251496 1.352923 12 1 0 -2.526070 2.118425 0.038565 13 1 0 -2.232026 0.928453 2.891209 14 1 0 -0.026320 1.888803 2.851444 15 1 0 -0.222826 2.478004 1.142814 16 1 0 -0.982333 -0.476472 1.367365 17 1 0 -0.547034 0.819006 -0.781422 18 1 0 1.150644 0.987804 -0.281227 19 1 0 0.452517 -0.618426 -0.593655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525784 0.000000 3 C 2.585176 1.538211 0.000000 4 H 3.530147 2.194142 1.094213 0.000000 5 H 2.807447 2.150523 1.096914 1.772496 0.000000 6 H 2.863772 2.183452 1.094555 1.783606 1.779942 7 C 2.599851 1.686272 2.578312 2.828378 3.549756 8 C 3.232272 2.259675 3.388790 3.407265 4.214535 9 C 3.585032 3.140217 4.538798 4.714744 5.204701 10 H 3.747319 3.333144 4.720919 4.882199 5.194068 11 H 4.659916 4.132618 5.437224 5.472033 6.169818 12 H 3.285427 3.301934 4.790784 5.180354 5.426115 13 H 3.983807 2.730962 3.515498 3.202350 4.304089 14 H 3.395573 2.285786 2.516739 2.468644 3.604874 15 H 2.526920 2.265012 3.229806 3.705597 4.130078 16 H 2.150046 1.100152 2.138192 2.468765 2.458566 17 H 1.095676 2.198796 3.543108 4.375848 3.827417 18 H 1.094645 2.172301 2.816174 3.835960 3.113867 19 H 1.096396 2.146423 2.861981 3.834850 2.645132 6 7 8 9 10 6 H 0.000000 7 C 2.774251 0.000000 8 C 3.916226 1.416405 0.000000 9 C 5.092712 2.573289 1.464401 0.000000 10 H 5.452163 3.279702 2.106716 1.103844 0.000000 11 H 5.959540 3.293589 2.097566 1.101244 1.743825 12 H 5.193871 2.755515 2.153267 1.092648 1.803982 13 H 4.180354 2.142120 1.092259 2.183046 2.489277 14 H 2.517616 1.088192 2.113890 3.467988 4.167993 15 H 3.159408 1.089658 2.145591 2.822759 3.664961 16 H 3.061905 2.330686 2.217064 2.896363 2.743698 17 H 3.855092 2.831275 3.144198 3.040023 3.200859 18 H 2.658349 2.846776 3.830234 4.292752 4.647584 19 H 3.267360 3.568032 4.056146 4.334401 4.247297 11 12 13 14 15 11 H 0.000000 12 H 1.788670 0.000000 13 H 2.523188 3.104847 0.000000 14 H 4.013559 3.770114 2.406032 0.000000 15 H 3.522678 2.579457 3.081376 1.818018 0.000000 16 H 3.873281 3.298837 2.420258 2.951436 3.058792 17 H 4.092801 2.505485 4.042202 3.822737 2.561263 18 H 5.301593 3.859896 4.637923 3.465641 2.476895 19 H 5.434631 4.094147 4.663034 4.287678 3.613764 16 17 18 19 16 H 0.000000 17 H 2.546573 0.000000 18 H 3.067825 1.777863 0.000000 19 H 2.434039 1.760843 1.779035 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.976071 1.532659 -0.146645 2 6 0 -0.766761 0.081150 0.274460 3 6 0 -2.042530 -0.777447 0.310750 4 1 0 -1.839193 -1.793108 0.663439 5 1 0 -2.749642 -0.311914 1.008240 6 1 0 -2.508693 -0.827338 -0.678316 7 6 0 0.254051 -0.645875 -0.853764 8 6 0 1.336224 -0.716623 0.057335 9 6 0 2.365607 0.302997 0.269977 10 1 0 2.349024 0.627007 1.325067 11 1 0 3.356639 -0.158837 0.138440 12 1 0 2.279294 1.165486 -0.395261 13 1 0 1.355114 -1.576467 0.730640 14 1 0 -0.160668 -1.611082 -1.137567 15 1 0 0.354309 0.041551 -1.693258 16 1 0 -0.335884 0.063387 1.286568 17 1 0 -0.039673 2.097199 -0.217061 18 1 0 -1.489779 1.589458 -1.111594 19 1 0 -1.593961 2.033491 0.607984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3913537 2.2139077 1.8429856 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.1324219417 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.43D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998392 -0.049082 -0.007279 -0.027428 Ang= -6.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167748007 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0104 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 -0.000870120 0.000431959 -0.002529160 2 6 0.002537237 -0.002460261 0.003705595 3 6 -0.001439351 0.000514414 -0.000846288 4 1 0.000606957 -0.000096265 -0.000047172 5 1 -0.000384614 0.000569254 0.000308986 6 1 -0.000282968 -0.000430284 0.000058190 7 6 -0.002345255 0.004100658 0.000556387 8 6 0.001873758 -0.001979979 -0.001136312 9 6 0.001658805 -0.003750952 -0.005703319 10 1 -0.001142799 0.002396349 0.000520490 11 1 -0.000205338 0.000498641 0.002315680 12 1 -0.000417904 0.000271095 0.001193913 13 1 -0.000550250 0.000462306 0.000425318 14 1 0.002221503 -0.001615015 -0.000383738 15 1 -0.001182653 0.000222319 0.000366922 16 1 -0.000649392 0.000892618 -0.000231691 17 1 0.000274861 -0.000124490 0.000665137 18 1 -0.000251609 -0.000250225 -0.000082147 19 1 0.000549131 0.000347858 0.000843209 ------------------------------------------------------------------- Cartesian Forces: Max 0.005703319 RMS 0.001601623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734901 RMS 0.000932550 Search for a local minimum. Step number 19 out of a maximum of 100 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 18 19 DE= -3.44D-04 DEPred=-3.55D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 8.4080D-01 3.8135D+00 Trust test= 9.67D-01 RLast= 1.27D+00 DXMaxT set to 8.41D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00018 0.00230 0.00276 0.00313 0.01005 Eigenvalues --- 0.02221 0.03084 0.03537 0.04424 0.04688 Eigenvalues --- 0.05191 0.05311 0.05397 0.05738 0.05787 Eigenvalues --- 0.05993 0.06455 0.08113 0.10133 0.13476 Eigenvalues --- 0.14939 0.15390 0.15780 0.15945 0.16004 Eigenvalues --- 0.16053 0.16073 0.16113 0.16458 0.17049 Eigenvalues --- 0.17944 0.19473 0.21338 0.26246 0.28678 Eigenvalues --- 0.29242 0.30787 0.31432 0.31729 0.31839 Eigenvalues --- 0.32063 0.32148 0.32158 0.32161 0.32179 Eigenvalues --- 0.32196 0.32369 0.32762 0.34016 0.34680 Eigenvalues --- 0.64550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.94960925D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40574 0.32603 -0.79868 -0.83035 1.46727 RFO-DIIS coefs: 0.42999 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.18365562 RMS(Int)= 0.07980381 Iteration 2 RMS(Cart)= 0.14141354 RMS(Int)= 0.01662242 Iteration 3 RMS(Cart)= 0.03373529 RMS(Int)= 0.00031699 Iteration 4 RMS(Cart)= 0.00051988 RMS(Int)= 0.00009923 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88331 0.00103 -0.00258 -0.00026 -0.00284 2.88047 R2 2.07053 -0.00062 -0.00266 -0.00012 -0.00279 2.06774 R3 2.06858 -0.00034 0.00067 -0.00001 0.00066 2.06924 R4 2.07189 -0.00054 -0.00055 -0.00000 -0.00055 2.07134 R5 2.90680 -0.00159 -0.00344 -0.00099 -0.00443 2.90237 R6 3.18659 -0.00009 0.00632 0.00458 0.01090 3.19749 R7 2.07899 -0.00008 -0.00787 -0.00036 -0.00823 2.07076 R8 2.06776 -0.00022 -0.00166 -0.00006 -0.00173 2.06604 R9 2.07287 -0.00072 -0.00041 0.00015 -0.00026 2.07260 R10 2.06841 -0.00049 -0.00047 0.00018 -0.00029 2.06812 R11 2.67662 -0.00089 0.00042 -0.00087 -0.00045 2.67616 R12 2.05638 0.00046 0.00401 -0.00006 0.00395 2.06033 R13 2.05916 -0.00043 0.00188 -0.00000 0.00187 2.06103 R14 2.76732 0.00118 -0.01059 0.00056 -0.01003 2.75729 R15 2.06407 0.00030 0.00134 -0.00028 0.00106 2.06513 R16 2.08596 -0.00173 -0.00415 -0.00119 -0.00535 2.08062 R17 2.08105 0.00129 0.01127 0.00067 0.01194 2.09299 R18 2.06481 -0.00102 -0.00306 0.00010 -0.00296 2.06184 A1 1.97214 -0.00036 0.00828 0.00010 0.00839 1.98054 A2 1.93589 0.00028 0.00920 0.00112 0.01035 1.94624 A3 1.89854 -0.00067 -0.00851 -0.00027 -0.00879 1.88976 A4 1.89408 0.00011 0.00464 0.00024 0.00491 1.89899 A5 1.86556 0.00071 -0.00027 -0.00074 -0.00102 1.86453 A6 1.89500 -0.00005 -0.01505 -0.00056 -0.01561 1.87939 A7 2.00837 0.00027 -0.02471 -0.00022 -0.02507 1.98330 A8 1.88446 -0.00002 0.04572 0.00053 0.04631 1.93077 A9 1.89969 -0.00016 0.02631 0.00176 0.02793 1.92762 A10 1.85169 0.00013 -0.02652 -0.00305 -0.02965 1.82204 A11 1.86932 0.00019 0.02670 0.00093 0.02771 1.89703 A12 1.95138 -0.00043 -0.05256 -0.00006 -0.05251 1.89887 A13 1.95152 0.00082 0.00646 0.00015 0.00661 1.95813 A14 1.88889 -0.00029 -0.00976 0.00013 -0.00962 1.87927 A15 1.93623 0.00012 0.00755 0.00077 0.00832 1.94455 A16 1.88470 -0.00027 -0.00003 -0.00025 -0.00028 1.88443 A17 1.90508 -0.00041 0.00084 -0.00043 0.00041 1.90549 A18 1.89587 0.00001 -0.00581 -0.00042 -0.00623 1.88965 A19 1.62450 -0.00229 0.11311 0.00213 0.11517 1.73967 A20 1.90308 -0.00187 -0.05922 -0.00185 -0.06111 1.84196 A21 1.87461 0.00224 -0.01588 -0.00139 -0.01711 1.85751 A22 1.99834 0.00227 -0.01496 0.00091 -0.01434 1.98400 A23 2.04517 -0.00070 -0.01758 0.00031 -0.01703 2.02815 A24 1.97545 -0.00017 0.00409 -0.00026 0.00412 1.97958 A25 2.20892 -0.00040 0.00186 -0.00092 0.00092 2.20984 A26 2.03650 0.00057 0.00434 0.00037 0.00469 2.04120 A27 2.03359 -0.00011 -0.00398 0.00083 -0.00316 2.03043 A28 1.90987 0.00274 0.02446 0.00368 0.02819 1.93805 A29 1.89995 -0.00373 -0.04237 -0.00431 -0.04674 1.85322 A30 1.98851 0.00029 0.01075 -0.00114 0.00947 1.99798 A31 1.82429 -0.00046 -0.01818 0.00405 -0.01396 1.81033 A32 1.92736 0.00005 0.02150 0.00135 0.02282 1.95017 A33 1.90647 0.00097 -0.00159 -0.00331 -0.00515 1.90132 D1 -3.08340 -0.00009 -0.08153 0.00148 -0.08005 3.11974 D2 -1.01935 0.00023 -0.09929 -0.00215 -0.10131 -1.12066 D3 1.10221 -0.00040 -0.11855 -0.00088 -0.11952 0.98269 D4 -0.95203 -0.00000 -0.06221 0.00269 -0.05954 -1.01158 D5 1.11201 0.00031 -0.07998 -0.00093 -0.08080 1.03121 D6 -3.04961 -0.00032 -0.09923 0.00034 -0.09901 3.13456 D7 1.13104 -0.00031 -0.08054 0.00252 -0.07804 1.05300 D8 -3.08810 0.00001 -0.09830 -0.00111 -0.09930 3.09579 D9 -0.96654 -0.00062 -0.11756 0.00016 -0.11751 -1.08405 D10 -3.09512 0.00003 0.01098 0.00016 0.01110 -3.08402 D11 -1.02145 -0.00001 0.00853 0.00003 0.00853 -1.01292 D12 1.05687 -0.00011 -0.00022 0.00006 -0.00019 1.05667 D13 1.10574 -0.00020 -0.01357 0.00176 -0.01172 1.09402 D14 -3.10377 -0.00024 -0.01602 0.00163 -0.01430 -3.11807 D15 -1.02545 -0.00034 -0.02477 0.00166 -0.02302 -1.04847 D16 -0.98092 0.00014 0.04785 0.00294 0.05074 -0.93018 D17 1.09275 0.00010 0.04540 0.00281 0.04817 1.14092 D18 -3.11212 -0.00000 0.03665 0.00284 0.03945 -3.07267 D19 1.90693 -0.00105 -0.42852 0.00189 -0.42674 1.48019 D20 -2.32993 0.00001 -0.41631 0.00333 -0.41277 -2.74269 D21 -0.18314 0.00007 -0.45223 0.00106 -0.45113 -0.63427 D22 -2.21440 -0.00066 -0.44879 0.00014 -0.44873 -2.66313 D23 -0.16808 0.00040 -0.43657 0.00158 -0.43475 -0.60283 D24 1.97871 0.00045 -0.47250 -0.00069 -0.47312 1.50559 D25 -0.18228 -0.00058 -0.45707 -0.00057 -0.45794 -0.64022 D26 1.86404 0.00048 -0.44485 0.00086 -0.44396 1.42009 D27 -2.27236 0.00054 -0.48078 -0.00141 -0.48232 -2.75468 D28 -1.56608 -0.00188 -0.06979 -0.00463 -0.07440 -1.64048 D29 1.47351 -0.00111 -0.03691 -0.00114 -0.03803 1.43547 D30 2.75276 0.00085 -0.05751 -0.00387 -0.06141 2.69135 D31 -0.49085 0.00162 -0.02462 -0.00038 -0.02504 -0.51589 D32 0.37770 -0.00080 -0.02697 -0.00493 -0.03187 0.34583 D33 -2.86590 -0.00002 0.00592 -0.00144 0.00450 -2.86141 D34 2.11251 0.00170 0.11903 0.00117 0.12029 2.23280 D35 -2.18674 0.00061 0.08754 0.00560 0.09298 -2.09376 D36 -0.05446 -0.00070 0.06154 -0.00263 0.05900 0.00455 D37 -0.92722 0.00090 0.08594 -0.00230 0.08372 -0.84350 D38 1.05672 -0.00019 0.05445 0.00214 0.05641 1.11312 D39 -3.09419 -0.00150 0.02845 -0.00610 0.02243 -3.07176 Item Value Threshold Converged? Maximum Force 0.003735 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.876555 0.001800 NO RMS Displacement 0.335429 0.001200 NO Predicted change in Energy=-8.869036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044908 0.221576 -0.105792 2 6 0 -0.094973 0.092777 1.406582 3 6 0 1.233060 -0.184996 2.126343 4 1 0 1.097592 -0.330195 3.201457 5 1 0 1.650402 -1.109843 1.709933 6 1 0 1.953770 0.621727 1.960533 7 6 0 -0.642847 1.545001 2.080290 8 6 0 -2.037902 1.378531 1.902434 9 6 0 -2.835986 1.861918 0.780671 10 1 0 -3.437445 1.049485 0.344282 11 1 0 -3.592413 2.546216 1.212237 12 1 0 -2.267382 2.397682 0.019027 13 1 0 -2.564452 0.779386 2.649448 14 1 0 -0.328463 1.519703 3.123953 15 1 0 -0.176439 2.346596 1.506337 16 1 0 -0.804401 -0.703339 1.658943 17 1 0 -0.905781 0.397825 -0.618045 18 1 0 0.745393 1.018020 -0.377852 19 1 0 0.445328 -0.721421 -0.495489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524281 0.000000 3 C 2.561139 1.535866 0.000000 4 H 3.514327 2.196063 1.093300 0.000000 5 H 2.765347 2.141180 1.096774 1.771467 0.000000 6 H 2.841403 2.187235 1.094403 1.783000 1.775716 7 C 2.646397 1.692041 2.552261 2.793296 3.527655 8 C 3.116026 2.382017 3.632347 3.799806 4.453386 9 C 3.431631 3.321863 4.749507 5.112592 5.461004 10 H 3.607601 3.635367 5.149107 5.534757 5.693319 11 H 4.513453 4.276590 5.619635 5.850375 6.411051 12 H 3.177688 3.457927 4.833643 5.375149 5.523669 13 H 3.835526 2.848591 3.952817 3.866064 4.713477 14 H 3.500827 2.244993 2.517851 2.337041 3.581881 15 H 2.676502 2.257495 2.963115 3.414937 3.914813 16 H 2.165891 1.095799 2.153692 2.477129 2.488755 17 H 1.094202 2.202176 3.527887 4.374028 3.771818 18 H 1.094997 2.178645 2.820649 3.840987 3.115395 19 H 1.096104 2.138392 2.789674 3.774377 2.543022 6 7 8 9 10 6 H 0.000000 7 C 2.758477 0.000000 8 C 4.063197 1.416165 0.000000 9 C 5.086443 2.568911 1.459093 0.000000 10 H 5.644505 3.327016 2.120102 1.101015 0.000000 11 H 5.918087 3.233557 2.063096 1.107563 1.737114 12 H 4.974091 2.759526 2.153730 1.091080 1.814517 13 H 4.573160 2.145384 1.092822 2.176680 2.479690 14 H 2.714497 1.090279 2.105758 3.449022 4.196837 15 H 2.778354 1.090648 2.135202 2.799053 3.696895 16 H 3.074778 2.293178 2.432077 3.388103 3.425441 17 H 3.856971 2.943834 2.931945 2.797439 2.785688 18 H 2.661816 2.871826 3.616132 3.857540 4.244833 19 H 3.179857 3.599366 4.040578 4.366835 4.349397 11 12 13 14 15 11 H 0.000000 12 H 1.789279 0.000000 13 H 2.498794 3.102620 0.000000 14 H 3.919408 3.764415 2.402680 0.000000 15 H 3.434418 2.566465 3.076599 1.823059 0.000000 16 H 4.304900 3.800785 2.505465 2.704568 3.117647 17 H 3.896602 2.501849 3.684195 3.948981 2.973659 18 H 4.866244 3.337334 4.491834 3.696957 2.482952 19 H 5.467828 4.165613 4.604544 4.326864 3.715727 16 17 18 19 16 H 0.000000 17 H 2.531306 0.000000 18 H 3.084392 1.780088 0.000000 19 H 2.490728 1.758758 1.769049 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.773876 1.526797 -0.110360 2 6 0 -0.868222 0.072683 0.336948 3 6 0 -2.239535 -0.565685 0.070733 4 1 0 -2.299919 -1.588547 0.452064 5 1 0 -2.993680 0.035296 0.593229 6 1 0 -2.479985 -0.565274 -0.996929 7 6 0 0.219467 -0.889722 -0.531217 8 6 0 1.386443 -0.690343 0.245918 9 6 0 2.429589 0.302355 0.010649 10 1 0 2.625213 0.893115 0.918926 11 1 0 3.368132 -0.266003 -0.140357 12 1 0 2.258602 0.940696 -0.857533 13 1 0 1.492478 -1.301018 1.145969 14 1 0 -0.177148 -1.903651 -0.473308 15 1 0 0.242563 -0.490543 -1.545927 16 1 0 -0.641749 -0.014529 1.405535 17 1 0 0.196961 1.985512 0.100195 18 1 0 -0.990288 1.633159 -1.178476 19 1 0 -1.524380 2.105276 0.440593 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8832435 2.1276715 1.7388980 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.8783479307 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.82D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998186 0.052626 0.007890 0.028145 Ang= 6.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.167389618 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0104 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 -0.000170611 0.000258415 -0.000262885 2 6 -0.000133697 -0.000556760 -0.000053088 3 6 -0.000062779 -0.000033089 0.000202148 4 1 0.000131266 -0.000088898 -0.000090737 5 1 -0.000214853 0.000109836 -0.000017848 6 1 -0.000191438 0.000005631 0.000012568 7 6 0.000066861 0.001107653 0.000450206 8 6 -0.000017039 0.000093583 -0.000070739 9 6 0.001061071 -0.000832569 -0.001291152 10 1 -0.000366228 0.000405754 0.000166795 11 1 -0.000218776 -0.000186103 0.000573819 12 1 -0.000110899 -0.000126992 0.000256545 13 1 -0.000195778 0.000214004 0.000132555 14 1 0.000313989 -0.000247083 -0.000090996 15 1 -0.000188527 0.000055926 0.000071918 16 1 0.000133488 -0.000093267 -0.000177936 17 1 0.000159841 0.000002193 0.000077345 18 1 -0.000054820 -0.000155677 -0.000050183 19 1 0.000058931 0.000067443 0.000161665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291152 RMS 0.000348032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940223 RMS 0.000218025 Search for a local minimum. Step number 20 out of a maximum of 100 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 12 13 14 15 16 18 19 20 DE= 3.58D-04 DEPred=-8.87D-05 R=-4.04D+00 Trust test=-4.04D+00 RLast= 1.41D+00 DXMaxT set to 4.20D-01 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00016 0.00263 0.00285 0.00381 0.01042 Eigenvalues --- 0.02068 0.03196 0.03334 0.04563 0.04944 Eigenvalues --- 0.05143 0.05302 0.05429 0.05758 0.05828 Eigenvalues --- 0.06132 0.06852 0.07814 0.10529 0.13464 Eigenvalues --- 0.14345 0.15497 0.15857 0.15978 0.16029 Eigenvalues --- 0.16056 0.16070 0.16123 0.16620 0.17188 Eigenvalues --- 0.17441 0.19575 0.21132 0.24792 0.28671 Eigenvalues --- 0.28800 0.30271 0.31369 0.31699 0.31858 Eigenvalues --- 0.32071 0.32144 0.32159 0.32180 0.32196 Eigenvalues --- 0.32201 0.32552 0.32732 0.33351 0.34784 Eigenvalues --- 0.36306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.93652652D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33591 0.66409 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15802419 RMS(Int)= 0.05813325 Iteration 2 RMS(Cart)= 0.12858778 RMS(Int)= 0.00375470 Iteration 3 RMS(Cart)= 0.00662100 RMS(Int)= 0.00020289 Iteration 4 RMS(Cart)= 0.00001114 RMS(Int)= 0.00020276 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88047 0.00009 0.00189 0.00197 0.00386 2.88433 R2 2.06774 -0.00017 0.00185 -0.00002 0.00183 2.06957 R3 2.06924 -0.00014 -0.00044 -0.00020 -0.00064 2.06861 R4 2.07134 -0.00009 0.00037 -0.00019 0.00017 2.07151 R5 2.90237 -0.00024 0.00294 -0.00270 0.00024 2.90261 R6 3.19749 0.00038 -0.00724 0.00360 -0.00364 3.19385 R7 2.07076 -0.00006 0.00546 0.00060 0.00606 2.07682 R8 2.06604 -0.00009 0.00115 0.00005 0.00120 2.06724 R9 2.07260 -0.00017 0.00018 -0.00056 -0.00038 2.07222 R10 2.06812 -0.00012 0.00019 -0.00036 -0.00017 2.06795 R11 2.67616 -0.00007 0.00030 -0.00319 -0.00289 2.67327 R12 2.06033 0.00001 -0.00262 0.00057 -0.00205 2.05828 R13 2.06103 -0.00008 -0.00124 -0.00116 -0.00240 2.05862 R14 2.75729 -0.00022 0.00666 0.00465 0.01131 2.76860 R15 2.06513 0.00007 -0.00071 0.00017 -0.00054 2.06460 R16 2.08062 -0.00017 0.00355 -0.00242 0.00113 2.08175 R17 2.09299 0.00026 -0.00793 0.00144 -0.00649 2.08650 R18 2.06184 -0.00030 0.00197 -0.00109 0.00087 2.06272 A1 1.98054 0.00004 -0.00557 -0.00296 -0.00854 1.97200 A2 1.94624 0.00014 -0.00687 -0.00122 -0.00810 1.93814 A3 1.88976 -0.00022 0.00583 -0.00056 0.00528 1.89504 A4 1.89899 -0.00005 -0.00326 0.00049 -0.00278 1.89622 A5 1.86453 0.00010 0.00068 0.00454 0.00522 1.86976 A6 1.87939 -0.00002 0.01036 0.00009 0.01045 1.88985 A7 1.98330 0.00009 0.01665 0.00536 0.02205 2.00535 A8 1.93077 -0.00015 -0.03075 -0.00431 -0.03524 1.89552 A9 1.92762 -0.00003 -0.01855 -0.00474 -0.02347 1.90415 A10 1.82204 0.00002 0.01969 0.00642 0.02615 1.84819 A11 1.89703 -0.00008 -0.01840 0.00463 -0.01355 1.88348 A12 1.89887 0.00016 0.03487 -0.00723 0.02744 1.92631 A13 1.95813 0.00027 -0.00439 0.00178 -0.00260 1.95553 A14 1.87927 -0.00026 0.00639 0.00138 0.00776 1.88704 A15 1.94455 -0.00017 -0.00552 0.00045 -0.00506 1.93948 A16 1.88443 -0.00001 0.00018 -0.00152 -0.00134 1.88308 A17 1.90549 -0.00001 -0.00027 -0.00120 -0.00145 1.90404 A18 1.88965 0.00019 0.00414 -0.00102 0.00311 1.89276 A19 1.73967 -0.00094 -0.07648 -0.01809 -0.09473 1.64495 A20 1.84196 0.00015 0.04058 -0.01353 0.02742 1.86939 A21 1.85751 0.00029 0.01136 0.01090 0.02213 1.87964 A22 1.98400 0.00038 0.00952 0.01373 0.02223 2.00623 A23 2.02815 0.00013 0.01131 -0.00452 0.00703 2.03518 A24 1.97958 -0.00012 -0.00274 0.00640 0.00378 1.98336 A25 2.20984 -0.00003 -0.00061 -0.00147 -0.00196 2.20788 A26 2.04120 0.00016 -0.00312 0.00200 -0.00100 2.04019 A27 2.03043 -0.00013 0.00210 0.00069 0.00291 2.03334 A28 1.93805 0.00052 -0.01872 0.00964 -0.00886 1.92920 A29 1.85322 -0.00087 0.03104 -0.01575 0.01530 1.86852 A30 1.99798 0.00007 -0.00629 0.00242 -0.00354 1.99444 A31 1.81033 -0.00021 0.00927 -0.00373 0.00540 1.81573 A32 1.95017 0.00002 -0.01515 0.00387 -0.01083 1.93935 A33 1.90132 0.00039 0.00342 0.00154 0.00509 1.90641 D1 3.11974 -0.00004 0.05316 -0.00304 0.05013 -3.11331 D2 -1.12066 -0.00006 0.06728 0.00562 0.07289 -1.04777 D3 0.98269 0.00003 0.07937 -0.00937 0.06999 1.05268 D4 -1.01158 0.00003 0.03954 -0.00558 0.03398 -0.97759 D5 1.03121 0.00001 0.05366 0.00308 0.05674 1.08795 D6 3.13456 0.00010 0.06575 -0.01191 0.05384 -3.09479 D7 1.05300 -0.00005 0.05183 -0.00653 0.04531 1.09831 D8 3.09579 -0.00006 0.06594 0.00213 0.06806 -3.11933 D9 -1.08405 0.00002 0.07803 -0.01286 0.06516 -1.01889 D10 -3.08402 0.00003 -0.00737 -0.02699 -0.03432 -3.11834 D11 -1.01292 0.00001 -0.00566 -0.02692 -0.03254 -1.04546 D12 1.05667 -0.00003 0.00013 -0.02705 -0.02686 1.02981 D13 1.09402 0.00015 0.00779 -0.02894 -0.02112 1.07290 D14 -3.11807 0.00012 0.00950 -0.02887 -0.01934 -3.13741 D15 -1.04847 0.00009 0.01529 -0.02900 -0.01367 -1.06214 D16 -0.93018 -0.00001 -0.03370 -0.02594 -0.05973 -0.98991 D17 1.14092 -0.00004 -0.03199 -0.02587 -0.05795 1.08297 D18 -3.07267 -0.00007 -0.02620 -0.02600 -0.05228 -3.12495 D19 1.48019 -0.00005 0.28340 0.07063 0.35366 1.83385 D20 -2.74269 0.00004 0.27411 0.07367 0.34826 -2.39443 D21 -0.63427 0.00012 0.29959 0.07963 0.37936 -0.25491 D22 -2.66313 -0.00001 0.29799 0.07864 0.37625 -2.28688 D23 -0.60283 0.00008 0.28871 0.08167 0.37084 -0.23198 D24 1.50559 0.00016 0.31419 0.08763 0.40195 1.90754 D25 -0.64022 -0.00002 0.30411 0.08392 0.38742 -0.25280 D26 1.42009 0.00007 0.29483 0.08696 0.38202 1.80211 D27 -2.75468 0.00015 0.32031 0.09291 0.41312 -2.34156 D28 -1.64048 0.00022 0.04941 -0.04153 0.00754 -1.63294 D29 1.43547 0.00020 0.02526 -0.01828 0.00658 1.44206 D30 2.69135 0.00041 0.04078 -0.02112 0.01994 2.71128 D31 -0.51589 0.00040 0.01663 0.00212 0.01898 -0.49691 D32 0.34583 0.00003 0.02116 -0.04152 -0.02022 0.32561 D33 -2.86141 0.00001 -0.00299 -0.01828 -0.02117 -2.88258 D34 2.23280 0.00035 -0.07988 0.06117 -0.01892 2.21389 D35 -2.09376 -0.00011 -0.06174 0.05294 -0.00867 -2.10243 D36 0.00455 -0.00018 -0.03918 0.04537 0.00633 0.01087 D37 -0.84350 0.00036 -0.05560 0.03800 -0.01784 -0.86134 D38 1.11312 -0.00010 -0.03746 0.02978 -0.00759 1.10553 D39 -3.07176 -0.00018 -0.01490 0.02221 0.00741 -3.06435 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.687858 0.001800 NO RMS Displacement 0.270813 0.001200 NO Predicted change in Energy=-1.837440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234893 0.353735 -0.168683 2 6 0 -0.113290 0.192652 1.308639 3 6 0 1.040042 -0.301266 2.194723 4 1 0 0.733594 -0.422245 3.237865 5 1 0 1.360848 -1.281379 1.821988 6 1 0 1.893097 0.382654 2.149256 7 6 0 -0.557316 1.702144 1.925692 8 6 0 -1.938600 1.398814 1.960813 9 6 0 -2.921933 1.691095 0.914826 10 1 0 -3.473346 0.778774 0.637032 11 1 0 -3.691210 2.341904 1.366222 12 1 0 -2.506687 2.183313 0.033488 13 1 0 -2.299932 0.839711 2.827117 14 1 0 -0.083755 1.801295 2.901526 15 1 0 -0.242057 2.458891 1.208274 16 1 0 -0.944069 -0.520097 1.406655 17 1 0 -0.600647 0.733761 -0.766050 18 1 0 1.091622 1.022347 -0.300035 19 1 0 0.500717 -0.629452 -0.574059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526323 0.000000 3 C 2.581275 1.535993 0.000000 4 H 3.529224 2.194818 1.093934 0.000000 5 H 2.811431 2.146946 1.096571 1.770951 0.000000 6 H 2.850144 2.183650 1.094312 1.782521 1.777471 7 C 2.613850 1.690112 2.576351 2.810921 3.548452 8 C 3.217299 2.282962 3.437629 3.476742 4.253124 9 C 3.595563 3.207631 4.615722 4.819294 5.291574 10 H 3.818490 3.476287 4.895258 5.089707 5.386815 11 H 4.660798 4.174220 5.482473 5.542784 6.233714 12 H 3.302195 3.364089 4.839769 5.249418 5.491871 13 H 3.954280 2.739683 3.585690 3.311121 4.348633 14 H 3.409274 2.264044 2.486615 2.392763 3.571436 15 H 2.560308 2.272113 3.199270 3.656786 4.115285 16 H 2.152957 1.099005 2.146074 2.485449 2.462659 17 H 1.095169 2.198784 3.539678 4.375830 3.821805 18 H 1.094660 2.174405 2.824611 3.838198 3.143663 19 H 1.096197 2.144157 2.839847 3.824648 2.627903 6 7 8 9 10 6 H 0.000000 7 C 2.792052 0.000000 8 C 3.968626 1.414634 0.000000 9 C 5.140073 2.571651 1.465081 0.000000 10 H 5.589494 3.319109 2.119502 1.101615 0.000000 11 H 5.969614 3.247090 2.077161 1.104128 1.738551 12 H 5.203552 2.758987 2.157022 1.091542 1.808708 13 H 4.271989 2.143145 1.092538 2.183712 2.485374 14 H 2.546840 1.089193 2.118344 3.466175 4.202714 15 H 3.123314 1.089377 2.137367 2.803098 3.686508 16 H 3.068538 2.314591 2.231234 3.007194 2.945611 17 H 3.852408 2.860964 3.109372 3.021622 3.197352 18 H 2.655296 2.852188 3.799395 4.246379 4.666514 19 H 3.221727 3.578341 4.060751 4.395025 4.386686 11 12 13 14 15 11 H 0.000000 12 H 1.790091 0.000000 13 H 2.515244 3.106828 0.000000 14 H 3.957669 3.773881 2.416944 0.000000 15 H 3.454749 2.566051 3.078513 1.823347 0.000000 16 H 3.967300 3.411127 2.388547 2.891996 3.067009 17 H 4.084640 2.524569 3.976134 3.854597 2.646245 18 H 5.233844 3.795643 4.616824 3.498323 2.473329 19 H 5.492349 4.162359 4.644358 4.281334 3.642291 16 17 18 19 16 H 0.000000 17 H 2.531945 0.000000 18 H 3.071800 1.778827 0.000000 19 H 2.454096 1.763013 1.775584 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.952338 1.537020 -0.139088 2 6 0 -0.795263 0.078907 0.283874 3 6 0 -2.092141 -0.743853 0.262721 4 1 0 -1.930726 -1.773323 0.595631 5 1 0 -2.804840 -0.274829 0.951594 6 1 0 -2.534897 -0.756494 -0.737942 7 6 0 0.255643 -0.685748 -0.796578 8 6 0 1.341850 -0.704837 0.109501 9 6 0 2.404176 0.298258 0.217782 10 1 0 2.491940 0.657694 1.255403 11 1 0 3.360545 -0.221548 0.032695 12 1 0 2.307094 1.131803 -0.480246 13 1 0 1.361307 -1.516414 0.840667 14 1 0 -0.171490 -1.661919 -1.022390 15 1 0 0.359452 -0.041942 -1.669206 16 1 0 -0.388250 0.042259 1.304074 17 1 0 -0.005033 2.086572 -0.139765 18 1 0 -1.400781 1.611374 -1.134904 19 1 0 -1.615880 2.038289 0.575117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5230907 2.1723190 1.8028366 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.5232678914 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.27D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998758 -0.044022 -0.006045 -0.022550 Ang= -5.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.168023065 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0104 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 -0.000411987 0.000716845 -0.000926202 2 6 -0.000088119 -0.000345045 0.001020341 3 6 -0.001147203 -0.000772404 -0.000168720 4 1 0.000334912 -0.000227639 -0.000036730 5 1 -0.000287290 0.000273952 0.000116319 6 1 -0.000472326 0.000275902 -0.000038992 7 6 0.000653117 0.002434385 0.000190729 8 6 -0.000061439 -0.000158785 -0.000046689 9 6 0.001653789 -0.004491602 -0.002633023 10 1 -0.000353556 0.001274129 0.000160621 11 1 0.000072572 0.000759800 0.001320905 12 1 -0.000118487 0.000479877 0.000737618 13 1 -0.000418359 0.000526049 0.000199580 14 1 0.000461159 0.000156508 -0.000555366 15 1 -0.000154861 0.000397117 0.000525977 16 1 0.000323436 -0.001152074 -0.000558860 17 1 0.000204922 -0.000114031 0.000355029 18 1 -0.000249718 -0.000223664 -0.000091590 19 1 0.000059440 0.000190680 0.000429053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004491602 RMS 0.000938512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003351382 RMS 0.000679026 Search for a local minimum. Step number 21 out of a maximum of 100 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 17 19 20 21 DE= -6.33D-04 DEPred=-1.84D-04 R= 3.45D+00 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 7.0702D-01 3.4994D+00 Trust test= 3.45D+00 RLast= 1.17D+00 DXMaxT set to 7.07D-01 ITU= 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- -0.00225 0.00030 0.00283 0.00292 0.00484 Eigenvalues --- 0.01417 0.01993 0.03192 0.03688 0.04793 Eigenvalues --- 0.05229 0.05330 0.05420 0.05748 0.05794 Eigenvalues --- 0.06117 0.06676 0.07946 0.09542 0.11585 Eigenvalues --- 0.13930 0.15519 0.15804 0.15840 0.16033 Eigenvalues --- 0.16034 0.16068 0.16106 0.16513 0.17172 Eigenvalues --- 0.17466 0.19425 0.19537 0.22774 0.28297 Eigenvalues --- 0.28613 0.30288 0.31205 0.31552 0.31789 Eigenvalues --- 0.32061 0.32134 0.32142 0.32173 0.32184 Eigenvalues --- 0.32200 0.32375 0.32660 0.33307 0.34782 Eigenvalues --- 0.35189 Use linear search instead of GDIIS. RFO step: Lambda=-4.22261908D-03 EMin=-2.24854901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.19582650 RMS(Int)= 0.02568189 Iteration 2 RMS(Cart)= 0.05269928 RMS(Int)= 0.00485579 Iteration 3 RMS(Cart)= 0.00107311 RMS(Int)= 0.00479324 Iteration 4 RMS(Cart)= 0.00000753 RMS(Int)= 0.00479324 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00479324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88433 0.00020 0.00000 -0.00461 -0.00461 2.87972 R2 2.06957 -0.00039 0.00000 0.00170 0.00170 2.07127 R3 2.06861 -0.00032 0.00000 -0.00166 -0.00166 2.06694 R4 2.07151 -0.00032 0.00000 -0.00353 -0.00353 2.06798 R5 2.90261 -0.00111 0.00000 -0.06448 -0.06448 2.83813 R6 3.19385 0.00074 0.00000 0.16984 0.16984 3.36369 R7 2.07682 0.00045 0.00000 0.02023 0.02023 2.09705 R8 2.06724 -0.00010 0.00000 0.00563 0.00563 2.07286 R9 2.07222 -0.00037 0.00000 0.00662 0.00662 2.07884 R10 2.06795 -0.00019 0.00000 0.00410 0.00410 2.07205 R11 2.67327 -0.00042 0.00000 -0.02669 -0.02669 2.64658 R12 2.05828 -0.00028 0.00000 -0.02163 -0.02163 2.03665 R13 2.05862 -0.00012 0.00000 -0.00149 -0.00149 2.05713 R14 2.76860 -0.00094 0.00000 0.03078 0.03078 2.79938 R15 2.06460 0.00003 0.00000 -0.01062 -0.01062 2.05397 R16 2.08175 -0.00092 0.00000 -0.05623 -0.05623 2.02552 R17 2.08650 0.00094 0.00000 0.02118 0.02118 2.10768 R18 2.06272 -0.00043 0.00000 0.01277 0.01277 2.07549 A1 1.97200 -0.00020 0.00000 -0.03775 -0.03776 1.93424 A2 1.93814 0.00029 0.00000 0.01074 0.01044 1.94858 A3 1.89504 -0.00043 0.00000 0.01880 0.01862 1.91366 A4 1.89622 0.00001 0.00000 -0.00405 -0.00418 1.89204 A5 1.86976 0.00031 0.00000 -0.00231 -0.00219 1.86756 A6 1.88985 0.00003 0.00000 0.01633 0.01589 1.90573 A7 2.00535 0.00082 0.00000 0.09904 0.10010 2.10545 A8 1.89552 -0.00113 0.00000 -0.08132 -0.08163 1.81389 A9 1.90415 -0.00017 0.00000 -0.04730 -0.04441 1.85974 A10 1.84819 0.00038 0.00000 0.01113 0.01274 1.86093 A11 1.88348 -0.00068 0.00000 -0.06373 -0.06331 1.82017 A12 1.92631 0.00085 0.00000 0.08895 0.08772 2.01402 A13 1.95553 0.00066 0.00000 0.01707 0.01696 1.97249 A14 1.88704 -0.00016 0.00000 0.02737 0.02722 1.91425 A15 1.93948 -0.00069 0.00000 -0.00955 -0.00953 1.92996 A16 1.88308 -0.00020 0.00000 -0.02026 -0.02053 1.86255 A17 1.90404 -0.00001 0.00000 -0.01893 -0.01887 1.88517 A18 1.89276 0.00041 0.00000 0.00412 0.00410 1.89686 A19 1.64495 -0.00335 0.00000 -0.27024 -0.26619 1.37876 A20 1.86939 0.00119 0.00000 0.13153 0.13695 2.00634 A21 1.87964 0.00104 0.00000 -0.00798 -0.00801 1.87163 A22 2.00623 0.00100 0.00000 0.10072 0.10643 2.11267 A23 2.03518 0.00065 0.00000 0.05117 0.03714 2.07232 A24 1.98336 -0.00080 0.00000 -0.04170 -0.04755 1.93581 A25 2.20788 -0.00073 0.00000 -0.08699 -0.08702 2.12086 A26 2.04019 0.00070 0.00000 0.04109 0.04106 2.08125 A27 2.03334 0.00002 0.00000 0.04683 0.04680 2.08013 A28 1.92920 0.00167 0.00000 0.15653 0.15400 2.08320 A29 1.86852 -0.00218 0.00000 -0.13980 -0.15080 1.71772 A30 1.99444 -0.00016 0.00000 -0.08259 -0.08996 1.90448 A31 1.81573 0.00011 0.00000 0.21555 0.21353 2.02926 A32 1.93935 0.00011 0.00000 0.03261 0.03014 1.96949 A33 1.90641 0.00036 0.00000 -0.16801 -0.19541 1.71100 D1 -3.11331 -0.00029 0.00000 -0.06807 -0.06756 3.10231 D2 -1.04777 -0.00009 0.00000 -0.04890 -0.05090 -1.09866 D3 1.05268 0.00016 0.00000 -0.01771 -0.01642 1.03626 D4 -0.97759 -0.00020 0.00000 -0.09270 -0.09221 -1.06980 D5 1.08795 -0.00000 0.00000 -0.07353 -0.07554 1.01241 D6 -3.09479 0.00025 0.00000 -0.04234 -0.04106 -3.13585 D7 1.09831 -0.00027 0.00000 -0.05451 -0.05378 1.04453 D8 -3.11933 -0.00007 0.00000 -0.03534 -0.03712 3.12674 D9 -1.01889 0.00019 0.00000 -0.00414 -0.00264 -1.02153 D10 -3.11834 -0.00013 0.00000 -0.03435 -0.03370 3.13114 D11 -1.04546 -0.00008 0.00000 -0.03159 -0.03079 -1.07624 D12 1.02981 -0.00009 0.00000 -0.01513 -0.01438 1.01543 D13 1.07290 0.00054 0.00000 0.00084 -0.00042 1.07247 D14 -3.13741 0.00058 0.00000 0.00360 0.00249 -3.13491 D15 -1.06214 0.00057 0.00000 0.02006 0.01890 -1.04324 D16 -0.98991 -0.00031 0.00000 -0.07669 -0.07633 -1.06625 D17 1.08297 -0.00026 0.00000 -0.07393 -0.07342 1.00955 D18 -3.12495 -0.00027 0.00000 -0.05747 -0.05701 3.10122 D19 1.83385 -0.00037 0.00000 0.13134 0.13647 1.97032 D20 -2.39443 -0.00030 0.00000 0.16739 0.16333 -2.23111 D21 -0.25491 0.00002 0.00000 0.18873 0.18490 -0.07001 D22 -2.28688 0.00020 0.00000 0.21043 0.21600 -2.07088 D23 -0.23198 0.00027 0.00000 0.24648 0.24286 0.01088 D24 1.90754 0.00059 0.00000 0.26782 0.26443 2.17198 D25 -0.25280 0.00003 0.00000 0.18626 0.19371 -0.05908 D26 1.80211 0.00010 0.00000 0.22231 0.22057 2.02268 D27 -2.34156 0.00042 0.00000 0.24365 0.24214 -2.09941 D28 -1.63294 0.00058 0.00000 0.10046 0.09806 -1.53488 D29 1.44206 0.00056 0.00000 0.11990 0.11747 1.55953 D30 2.71128 0.00074 0.00000 0.06784 0.07142 2.78270 D31 -0.49691 0.00072 0.00000 0.08728 0.09083 -0.40607 D32 0.32561 0.00005 0.00000 -0.04860 -0.04974 0.27586 D33 -2.88258 0.00003 0.00000 -0.02917 -0.03032 -2.91291 D34 2.21389 0.00061 0.00000 0.11071 0.11076 2.32465 D35 -2.10243 0.00039 0.00000 0.36578 0.35390 -1.74853 D36 0.01087 -0.00081 0.00000 0.00172 0.01358 0.02445 D37 -0.86134 0.00060 0.00000 0.09151 0.09154 -0.76980 D38 1.10553 0.00039 0.00000 0.34658 0.33468 1.44021 D39 -3.06435 -0.00081 0.00000 -0.01748 -0.00564 -3.06999 Item Value Threshold Converged? Maximum Force 0.003351 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.679298 0.001800 NO RMS Displacement 0.236447 0.001200 NO Predicted change in Energy=-4.153750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135845 0.499256 -0.171681 2 6 0 -0.184649 0.266018 1.299749 3 6 0 0.827794 -0.363707 2.213001 4 1 0 0.470952 -0.462887 3.245495 5 1 0 1.063584 -1.378858 1.860819 6 1 0 1.752020 0.226061 2.228868 7 6 0 -0.496566 1.899485 1.934459 8 6 0 -1.769808 1.325228 2.037007 9 6 0 -2.732067 1.369226 0.911587 10 1 0 -3.253489 0.475837 0.630778 11 1 0 -3.362498 2.217104 1.268849 12 1 0 -2.263413 1.875806 0.057185 13 1 0 -2.042628 0.797570 2.947245 14 1 0 0.067875 2.160764 2.814617 15 1 0 -0.302943 2.602147 1.125879 16 1 0 -1.049311 -0.428949 1.328723 17 1 0 -0.726285 0.928534 -0.694955 18 1 0 0.987192 1.174417 -0.297061 19 1 0 0.360364 -0.456403 -0.655271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523884 0.000000 3 C 2.628727 1.501873 0.000000 4 H 3.565825 2.178771 1.096912 0.000000 5 H 2.918744 2.139744 1.100074 1.762822 0.000000 6 H 2.906767 2.148382 1.096481 1.774631 1.784705 7 C 2.606993 1.779990 2.636959 2.869793 3.631395 8 C 3.031839 2.044066 3.103387 3.111078 3.920617 9 C 3.186729 2.803048 4.167654 4.366130 4.781210 10 H 3.483113 3.147908 4.457032 4.646440 4.856955 11 H 4.155061 3.729131 5.011043 5.077876 5.733374 12 H 2.775556 2.908031 4.383893 4.807448 4.991477 13 H 3.816076 2.539464 3.182295 2.827683 3.945341 14 H 3.418070 2.438986 2.704139 2.689177 3.798696 15 H 2.509651 2.345575 3.355099 3.806063 4.272696 16 H 2.125411 1.109712 2.075988 2.446705 2.376926 17 H 1.096067 2.170515 3.541363 4.347018 3.880678 18 H 1.093779 2.179036 2.948159 3.936619 3.343874 19 H 1.094327 2.154306 2.907588 3.902339 2.770587 6 7 8 9 10 6 H 0.000000 7 C 2.818362 0.000000 8 C 3.694354 1.400511 0.000000 9 C 4.811350 2.514936 1.481367 0.000000 10 H 5.260361 3.365558 2.213652 1.071858 0.000000 11 H 5.571731 2.959305 1.980448 1.115337 1.857695 12 H 4.854026 2.578074 2.113404 1.098300 1.808085 13 H 3.904106 2.151804 1.086916 2.223965 2.633575 14 H 2.631068 1.077747 2.163302 3.476741 4.317359 15 H 3.329451 1.088588 2.147642 2.732519 3.670428 16 H 3.014424 2.468613 2.024332 2.497820 2.482774 17 H 3.896691 2.812354 2.951257 2.607365 2.889509 18 H 2.804400 2.776139 3.615476 3.915568 4.396848 19 H 3.274252 3.604336 3.867842 3.918047 3.947521 11 12 13 14 15 11 H 0.000000 12 H 1.671108 0.000000 13 H 2.564010 3.092537 0.000000 14 H 3.762982 3.622090 2.515971 0.000000 15 H 3.087001 2.348004 3.098447 1.784421 0.000000 16 H 3.515113 2.898750 2.260673 3.187883 3.128219 17 H 3.530802 1.955966 3.874988 3.803442 2.509111 18 H 4.739101 3.344230 4.455036 3.391248 2.393245 19 H 4.970873 3.582038 4.508319 4.356057 3.601000 16 17 18 19 16 H 0.000000 17 H 2.458125 0.000000 18 H 3.059624 1.776170 0.000000 19 H 2.433962 1.760803 1.783480 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -0.737621 1.560584 -0.223506 2 6 0 -0.690660 0.110780 0.243489 3 6 0 -1.954935 -0.685482 0.395801 4 1 0 -1.775730 -1.715343 0.728200 5 1 0 -2.599388 -0.215983 1.153702 6 1 0 -2.501662 -0.725978 -0.553789 7 6 0 0.280728 -0.709394 -1.002337 8 6 0 1.132598 -0.802924 0.105364 9 6 0 2.101687 0.269509 0.429711 10 1 0 2.176051 0.622986 1.438871 11 1 0 3.017447 -0.203613 0.003665 12 1 0 1.995486 1.083161 -0.300326 13 1 0 1.051175 -1.661488 0.766896 14 1 0 -0.174937 -1.588020 -1.428863 15 1 0 0.503723 0.025936 -1.773432 16 1 0 -0.248885 0.120625 1.261427 17 1 0 0.267462 1.997517 -0.239585 18 1 0 -1.168295 1.648072 -1.225115 19 1 0 -1.333234 2.153695 0.477219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9221709 2.5570731 2.1235258 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.5273198745 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.78D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999787 0.000246 0.008672 0.018717 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.152701892 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0100 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 0.002463682 0.002421908 -0.002722678 2 6 -0.008676075 0.001691434 0.001066525 3 6 0.019006703 -0.000202148 0.008488959 4 1 -0.001221569 0.001088096 -0.001939366 5 1 -0.000811341 0.003281870 -0.001129009 6 1 0.000573491 -0.003369449 0.000779496 7 6 -0.006715582 -0.000300845 -0.006496643 8 6 0.002996871 -0.014059714 -0.014004945 9 6 0.010464491 0.050924863 0.008129950 10 1 -0.011268217 -0.008314651 0.003734677 11 1 -0.013926354 -0.013587746 -0.002579706 12 1 -0.001695879 -0.009785804 -0.002130056 13 1 -0.001193749 0.000101153 0.002527847 14 1 0.005095562 -0.009526731 0.008287683 15 1 -0.001922355 -0.003323424 -0.002823297 16 1 0.000417211 0.008085695 0.000930854 17 1 0.004512753 -0.002135044 -0.001106924 18 1 0.000919956 -0.001965438 -0.000366387 19 1 0.000980403 -0.001024025 0.001353020 ------------------------------------------------------------------- Cartesian Forces: Max 0.050924863 RMS 0.009213068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035700347 RMS 0.008072655 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 22 21 DE= 1.53D-02 DEPred=-4.15D-03 R=-3.69D+00 Trust test=-3.69D+00 RLast= 1.04D+00 DXMaxT set to 3.54D-01 ITU= -1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00235 0.00286 0.00364 0.01504 Eigenvalues --- 0.02108 0.02960 0.03822 0.04442 0.05098 Eigenvalues --- 0.05270 0.05547 0.05622 0.05646 0.05784 Eigenvalues --- 0.06207 0.07363 0.07642 0.09965 0.13122 Eigenvalues --- 0.14213 0.15368 0.15881 0.15967 0.15994 Eigenvalues --- 0.16067 0.16094 0.16301 0.16441 0.17302 Eigenvalues --- 0.17700 0.19456 0.22218 0.23059 0.28766 Eigenvalues --- 0.29107 0.30369 0.31528 0.31736 0.31809 Eigenvalues --- 0.32070 0.32148 0.32175 0.32177 0.32193 Eigenvalues --- 0.32236 0.32423 0.32665 0.34295 0.34891 Eigenvalues --- 0.35378 RFO step: Lambda=-2.39124582D-03 EMin= 3.20337721D-05 Quartic linear search produced a step of -0.86693. Iteration 1 RMS(Cart)= 0.23082595 RMS(Int)= 0.01215880 Iteration 2 RMS(Cart)= 0.01976376 RMS(Int)= 0.00119207 Iteration 3 RMS(Cart)= 0.00020345 RMS(Int)= 0.00118368 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00118368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87972 0.00420 0.00400 0.00420 0.00820 2.88792 R2 2.07127 -0.00386 -0.00147 0.00149 0.00002 2.07128 R3 2.06694 -0.00045 0.00144 -0.00039 0.00105 2.06799 R4 2.06798 0.00050 0.00306 0.00030 0.00336 2.07134 R5 2.83813 0.01527 0.05590 -0.00108 0.05482 2.89295 R6 3.36369 -0.00595 -0.14724 0.00255 -0.14469 3.21900 R7 2.09705 -0.00536 -0.01754 0.00352 -0.01402 2.08303 R8 2.07286 -0.00153 -0.00488 0.00079 -0.00409 2.06878 R9 2.07884 -0.00284 -0.00574 -0.00074 -0.00648 2.07236 R10 2.07205 -0.00132 -0.00355 -0.00064 -0.00419 2.06786 R11 2.64658 0.01081 0.02314 -0.00543 0.01770 2.66429 R12 2.03665 0.00713 0.01875 0.00095 0.01970 2.05635 R13 2.05713 -0.00039 0.00129 -0.00279 -0.00150 2.05563 R14 2.79938 0.00581 -0.02668 0.01291 -0.01377 2.78561 R15 2.05397 0.00237 0.00921 0.00054 0.00975 2.06372 R16 2.02552 0.01143 0.04875 -0.00188 0.04687 2.07239 R17 2.10768 -0.00328 -0.01836 0.00005 -0.01832 2.08937 R18 2.07549 -0.00358 -0.01107 -0.00126 -0.01233 2.06316 A1 1.93424 0.00568 0.03274 -0.01073 0.02206 1.95631 A2 1.94858 0.00011 -0.00905 -0.00593 -0.01485 1.93373 A3 1.91366 -0.00360 -0.01614 0.00292 -0.01324 1.90042 A4 1.89204 -0.00135 0.00362 -0.00204 0.00176 1.89380 A5 1.86756 -0.00076 0.00190 0.01107 0.01289 1.88045 A6 1.90573 -0.00016 -0.01377 0.00558 -0.00814 1.89759 A7 2.10545 -0.01100 -0.08678 0.01802 -0.06970 2.03575 A8 1.81389 0.01264 0.07077 -0.02462 0.04713 1.86102 A9 1.85974 0.00064 0.03850 -0.02164 0.01571 1.87544 A10 1.86093 -0.00519 -0.01104 0.02835 0.01672 1.87765 A11 1.82017 0.00660 0.05489 0.00426 0.05950 1.87967 A12 2.01402 -0.00485 -0.07604 -0.00420 -0.07952 1.93450 A13 1.97249 -0.00307 -0.01470 0.00030 -0.01436 1.95812 A14 1.91425 -0.00301 -0.02360 0.00658 -0.01696 1.89730 A15 1.92996 0.00520 0.00826 0.00058 0.00885 1.93881 A16 1.86255 0.00250 0.01780 -0.00338 0.01451 1.87706 A17 1.88517 -0.00028 0.01636 -0.00292 0.01343 1.89860 A18 1.89686 -0.00139 -0.00356 -0.00147 -0.00500 1.89186 A19 1.37876 0.03570 0.23077 -0.06408 0.16532 1.54408 A20 2.00634 -0.02585 -0.11873 -0.01342 -0.13489 1.87145 A21 1.87163 -0.00306 0.00694 0.02905 0.03769 1.90932 A22 2.11267 -0.01195 -0.09227 0.01930 -0.07337 2.03930 A23 2.07232 -0.00407 -0.03219 -0.00417 -0.03319 2.03913 A24 1.93581 0.01098 0.04122 0.01186 0.05705 1.99286 A25 2.12086 0.02143 0.07544 -0.00108 0.07423 2.19508 A26 2.08125 -0.01075 -0.03559 0.00070 -0.03504 2.04621 A27 2.08013 -0.01039 -0.04057 0.00239 -0.03832 2.04181 A28 2.08320 -0.01047 -0.13351 0.00976 -0.12375 1.95945 A29 1.71772 0.01669 0.13073 -0.01809 0.11413 1.83185 A30 1.90448 0.00825 0.07799 0.00643 0.08670 1.99119 A31 2.02926 -0.01415 -0.18511 -0.00298 -0.18941 1.83985 A32 1.96949 -0.00110 -0.02613 0.00241 -0.02289 1.94660 A33 1.71100 0.00544 0.16941 -0.00162 0.17180 1.88279 D1 3.10231 0.00117 0.05857 -0.00887 0.04969 -3.13118 D2 -1.09866 -0.00210 0.04412 0.01939 0.06477 -1.03390 D3 1.03626 -0.00094 0.01423 -0.00837 0.00483 1.04109 D4 -1.06980 0.00346 0.07994 -0.02293 0.05690 -1.01290 D5 1.01241 0.00018 0.06549 0.00534 0.07197 1.08438 D6 -3.13585 0.00135 0.03560 -0.02243 0.01204 -3.12382 D7 1.04453 0.00089 0.04663 -0.01780 0.02871 1.07324 D8 3.12674 -0.00238 0.03218 0.01046 0.04378 -3.11267 D9 -1.02153 -0.00122 0.00229 -0.01730 -0.01615 -1.03768 D10 3.13114 0.00265 0.02922 -0.05647 -0.02765 3.10350 D11 -1.07624 0.00177 0.02669 -0.05606 -0.02981 -1.10605 D12 1.01543 0.00138 0.01246 -0.05333 -0.04129 0.97414 D13 1.07247 -0.00272 0.00036 -0.05891 -0.05737 1.01511 D14 -3.13491 -0.00359 -0.00216 -0.05850 -0.05953 3.08874 D15 -1.04324 -0.00398 -0.01639 -0.05577 -0.07101 -1.11425 D16 -1.06625 0.00203 0.06618 -0.07023 -0.00476 -1.07101 D17 1.00955 0.00115 0.06365 -0.06982 -0.00692 1.00263 D18 3.10122 0.00076 0.04943 -0.06709 -0.01841 3.08282 D19 1.97032 0.00759 -0.11831 0.26045 0.14155 2.11187 D20 -2.23111 0.00858 -0.14159 0.25404 0.11381 -2.11729 D21 -0.07001 0.00278 -0.16030 0.28255 0.12256 0.05255 D22 -2.07088 -0.00097 -0.18726 0.28321 0.09587 -1.97501 D23 0.01088 0.00001 -0.21054 0.27679 0.06814 0.07902 D24 2.17198 -0.00579 -0.22925 0.30531 0.07688 2.24886 D25 -0.05908 0.00105 -0.16793 0.30503 0.13491 0.07582 D26 2.02268 0.00204 -0.19122 0.29861 0.10717 2.12985 D27 -2.09941 -0.00377 -0.20992 0.32713 0.11592 -1.98350 D28 -1.53488 -0.01775 -0.08501 -0.09552 -0.17875 -1.71364 D29 1.55953 -0.01093 -0.10184 -0.04546 -0.14548 1.41405 D30 2.78270 -0.00747 -0.06191 -0.04403 -0.10810 2.67460 D31 -0.40607 -0.00065 -0.07875 0.00604 -0.07483 -0.48090 D32 0.27586 -0.00252 0.04312 -0.09518 -0.05174 0.22412 D33 -2.91291 0.00430 0.02629 -0.04512 -0.01847 -2.93137 D34 2.32465 0.00605 -0.09602 0.12761 0.03070 2.35535 D35 -1.74853 -0.00507 -0.30681 0.11497 -0.18966 -1.93819 D36 0.02445 0.00906 -0.01177 0.10770 0.09456 0.11902 D37 -0.76980 -0.00076 -0.07936 0.07762 -0.00257 -0.77237 D38 1.44021 -0.01188 -0.29015 0.06498 -0.22294 1.21728 D39 -3.06999 0.00225 0.00489 0.05772 0.06129 -3.00870 Item Value Threshold Converged? Maximum Force 0.035700 0.000450 NO RMS Force 0.008073 0.000300 NO Maximum Displacement 0.809999 0.001800 NO RMS Displacement 0.229703 0.001200 NO Predicted change in Energy=-4.700100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409336 0.442100 -0.206831 2 6 0 -0.112607 0.262193 1.218186 3 6 0 0.854618 -0.357076 2.230401 4 1 0 0.420741 -0.417011 3.233712 5 1 0 1.091294 -1.379110 1.910925 6 1 0 1.787229 0.212875 2.283333 7 6 0 -0.526731 1.814170 1.785213 8 6 0 -1.844136 1.350670 1.978530 9 6 0 -2.972456 1.549977 1.051121 10 1 0 -3.554237 0.632520 0.901228 11 1 0 -3.652514 2.246981 1.574721 12 1 0 -2.692046 2.006553 0.099866 13 1 0 -2.045708 0.783096 2.889492 14 1 0 0.065245 1.999162 2.679339 15 1 0 -0.373715 2.541650 0.991075 16 1 0 -1.002437 -0.386207 1.164995 17 1 0 -0.338206 0.899899 -0.864846 18 1 0 1.308329 1.066044 -0.215430 19 1 0 0.659971 -0.541838 -0.619741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528223 0.000000 3 C 2.603278 1.530881 0.000000 4 H 3.546200 2.192743 1.094749 0.000000 5 H 2.875198 2.150149 1.096646 1.767778 0.000000 6 H 2.855180 2.178611 1.094262 1.779681 1.776915 7 C 2.593654 1.703424 2.611633 2.823831 3.582017 8 C 3.267941 2.181994 3.203609 3.135259 4.009117 9 C 3.774434 3.140866 4.435544 4.488489 5.082606 10 H 4.119948 3.475978 4.709990 4.726781 5.162084 11 H 4.788544 4.073996 5.246453 5.142034 5.980409 12 H 3.487141 3.308616 4.764950 5.038264 5.390391 13 H 3.966199 2.607966 3.185324 2.764438 3.933639 14 H 3.297396 2.276765 2.525176 2.504317 3.613303 15 H 2.540917 2.305576 3.383392 3.796611 4.285410 16 H 2.135673 1.102293 2.141166 2.511170 2.434333 17 H 1.096077 2.190111 3.547305 4.371319 3.865522 18 H 1.094335 2.172669 2.865871 3.857959 3.247656 19 H 1.096105 2.149725 2.862749 3.862889 2.700247 6 7 8 9 10 6 H 0.000000 7 C 2.857741 0.000000 8 C 3.817630 1.409879 0.000000 9 C 5.095174 2.567151 1.474082 0.000000 10 H 5.533316 3.368015 2.144939 1.096661 0.000000 11 H 5.850686 3.162618 2.058317 1.105645 1.752066 12 H 5.296104 2.750635 2.162986 1.091777 1.809287 13 H 3.922243 2.142391 1.092073 2.196948 2.500306 14 H 2.512543 1.088171 2.134809 3.475699 4.257938 15 H 3.429695 1.087794 2.134394 2.782171 3.710602 16 H 3.064607 2.335086 2.094525 2.764553 2.760265 17 H 3.860118 2.809671 3.248970 3.321567 3.678772 18 H 2.683480 2.815974 3.851299 4.490375 5.007936 19 H 3.204394 3.569712 4.074696 4.512427 4.631632 11 12 13 14 15 11 H 0.000000 12 H 1.776373 0.000000 13 H 2.540356 3.113938 0.000000 14 H 3.886300 3.775763 2.445220 0.000000 15 H 3.343351 2.540716 3.080918 1.826804 0.000000 16 H 3.758253 3.116822 2.330145 3.020458 2.999647 17 H 4.330215 2.774152 4.126047 3.732613 2.478115 18 H 5.404556 4.121525 4.579319 3.285674 2.542114 19 H 5.584864 4.271786 4.625026 4.206460 3.629206 16 17 18 19 16 H 0.000000 17 H 2.493095 0.000000 18 H 3.058471 1.777758 0.000000 19 H 2.443993 1.770604 1.780202 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166045 1.511288 -0.049744 2 6 0 -0.757038 0.070491 0.254038 3 6 0 -1.884546 -0.962565 0.325571 4 1 0 -1.507688 -1.973973 0.508620 5 1 0 -2.548574 -0.701388 1.158329 6 1 0 -2.473087 -0.967478 -0.596928 7 6 0 0.301567 -0.408663 -0.991522 8 6 0 1.285842 -0.648849 -0.011077 9 6 0 2.375578 0.272037 0.359546 10 1 0 2.495401 0.358109 1.446238 11 1 0 3.298722 -0.218896 0.000045 12 1 0 2.310895 1.252965 -0.115400 13 1 0 1.230561 -1.595041 0.531407 14 1 0 -0.138232 -1.281254 -1.470353 15 1 0 0.471967 0.429782 -1.663288 16 1 0 -0.241285 0.071598 1.228227 17 1 0 -0.302126 2.184402 -0.093848 18 1 0 -1.701534 1.570525 -1.002274 19 1 0 -1.827166 1.868209 0.748361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2260542 2.2149755 1.8775202 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3430921739 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.54D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997376 -0.065259 -0.005608 -0.030840 Ang= -8.30 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996099 -0.069818 -0.015635 -0.051652 Ang= -10.13 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.168702856 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0104 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 -0.000085850 0.002423832 -0.001869736 2 6 -0.002239528 0.001523949 0.002788137 3 6 -0.000130437 -0.000579971 -0.000468636 4 1 0.000158566 -0.000097142 -0.000054069 5 1 -0.000241051 0.000820872 -0.000012707 6 1 -0.000402208 0.000361279 -0.000048861 7 6 0.001632287 -0.001543458 -0.000057690 8 6 -0.002230129 0.000816331 -0.001677498 9 6 0.001910362 -0.001987437 0.000875215 10 1 -0.000397489 0.000643668 0.000280481 11 1 -0.000383832 0.000083392 0.000468310 12 1 0.000720746 -0.000181630 0.000103278 13 1 -0.000466438 0.000243816 -0.000161016 14 1 0.000869731 -0.000193223 -0.000568303 15 1 0.000270260 0.000340698 0.000123230 16 1 0.000445143 -0.001405383 -0.000518795 17 1 0.000804857 -0.000977147 0.000173040 18 1 -0.000022344 -0.000473378 -0.000156520 19 1 -0.000212648 0.000180933 0.000782139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788137 RMS 0.000993150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696600 RMS 0.000601829 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 23 DE= -6.80D-04 DEPred=-4.70D-03 R= 1.45D-01 Trust test= 1.45D-01 RLast= 1.03D+00 DXMaxT set to 3.54D-01 ITU= 0 -1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00154 0.00271 0.00285 0.01385 Eigenvalues --- 0.01974 0.03041 0.03129 0.04222 0.05064 Eigenvalues --- 0.05315 0.05411 0.05676 0.05708 0.05829 Eigenvalues --- 0.06327 0.07051 0.08184 0.10550 0.12467 Eigenvalues --- 0.14166 0.15683 0.15902 0.15957 0.16037 Eigenvalues --- 0.16053 0.16081 0.16257 0.16505 0.17371 Eigenvalues --- 0.17750 0.19690 0.20387 0.22991 0.28791 Eigenvalues --- 0.28931 0.30534 0.31371 0.31629 0.31795 Eigenvalues --- 0.32062 0.32144 0.32157 0.32177 0.32182 Eigenvalues --- 0.32206 0.32343 0.32738 0.34528 0.34878 Eigenvalues --- 0.35122 RFO step: Lambda=-3.50358107D-04 EMin= 2.16895093D-04 Quartic linear search produced a step of -0.06085. Iteration 1 RMS(Cart)= 0.08654353 RMS(Int)= 0.00271224 Iteration 2 RMS(Cart)= 0.00357447 RMS(Int)= 0.00014145 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00014134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88792 0.00130 -0.00022 0.00174 0.00152 2.88944 R2 2.07128 -0.00106 -0.00010 -0.00306 -0.00316 2.06812 R3 2.06799 -0.00029 0.00004 -0.00129 -0.00126 2.06674 R4 2.07134 -0.00051 0.00001 -0.00155 -0.00154 2.06980 R5 2.89295 -0.00098 0.00059 -0.00865 -0.00806 2.88489 R6 3.21900 -0.00229 -0.00153 0.01875 0.01722 3.23622 R7 2.08303 0.00049 -0.00038 0.00275 0.00237 2.08540 R8 2.06878 -0.00011 -0.00009 0.00044 0.00034 2.06912 R9 2.07236 -0.00081 -0.00001 -0.00124 -0.00125 2.07111 R10 2.06786 -0.00016 0.00001 0.00033 0.00034 2.06819 R11 2.66429 0.00090 0.00055 0.00105 0.00160 2.66588 R12 2.05635 -0.00003 0.00012 -0.00198 -0.00186 2.05448 R13 2.05563 0.00018 0.00018 0.00150 0.00168 2.05732 R14 2.78561 -0.00270 -0.00103 -0.00610 -0.00713 2.77848 R15 2.06372 -0.00018 0.00005 -0.00165 -0.00160 2.06212 R16 2.07239 -0.00037 0.00057 -0.00940 -0.00883 2.06356 R17 2.08937 0.00051 -0.00017 0.00737 0.00720 2.09657 R18 2.06316 0.00002 -0.00003 0.00177 0.00174 2.06490 A1 1.95631 0.00083 0.00096 0.00250 0.00342 1.95972 A2 1.93373 0.00041 0.00027 0.00837 0.00862 1.94235 A3 1.90042 -0.00128 -0.00033 -0.00970 -0.01002 1.89040 A4 1.89380 -0.00013 0.00015 0.00383 0.00392 1.89772 A5 1.88045 0.00001 -0.00065 -0.00481 -0.00547 1.87498 A6 1.89759 0.00013 -0.00047 -0.00062 -0.00106 1.89653 A7 2.03575 0.00015 -0.00185 0.00229 0.00033 2.03608 A8 1.86102 -0.00039 0.00210 -0.00932 -0.00721 1.85381 A9 1.87544 -0.00018 0.00175 -0.00680 -0.00506 1.87039 A10 1.87765 -0.00035 -0.00179 -0.00699 -0.00881 1.86884 A11 1.87967 -0.00020 0.00023 -0.00658 -0.00634 1.87334 A12 1.93450 0.00106 -0.00050 0.03019 0.02977 1.96427 A13 1.95812 0.00038 -0.00016 0.00330 0.00314 1.96126 A14 1.89730 -0.00027 -0.00062 0.00362 0.00299 1.90029 A15 1.93881 -0.00061 0.00004 -0.00200 -0.00195 1.93686 A16 1.87706 0.00006 0.00037 -0.00159 -0.00123 1.87583 A17 1.89860 0.00006 0.00033 -0.00413 -0.00380 1.89480 A18 1.89186 0.00040 0.00005 0.00078 0.00084 1.89269 A19 1.54408 0.00009 0.00614 -0.00668 -0.00054 1.54354 A20 1.87145 -0.00017 -0.00013 0.00749 0.00731 1.87877 A21 1.90932 -0.00020 -0.00181 -0.00722 -0.00897 1.90035 A22 2.03930 0.00055 -0.00201 0.00712 0.00517 2.04447 A23 2.03913 -0.00007 -0.00024 0.00947 0.00924 2.04836 A24 1.99286 -0.00024 -0.00058 -0.01064 -0.01118 1.98168 A25 2.19508 0.00003 0.00078 -0.01124 -0.01046 2.18463 A26 2.04621 0.00047 -0.00037 0.00745 0.00708 2.05329 A27 2.04181 -0.00050 -0.00052 0.00397 0.00345 2.04527 A28 1.95945 0.00080 -0.00184 0.03229 0.03039 1.98984 A29 1.83185 -0.00017 0.00223 -0.02941 -0.02760 1.80425 A30 1.99119 -0.00104 0.00020 -0.01446 -0.01469 1.97650 A31 1.83985 -0.00042 -0.00147 0.03233 0.03090 1.87075 A32 1.94660 0.00028 -0.00044 0.01283 0.01227 1.95887 A33 1.88279 0.00056 0.00144 -0.03611 -0.03557 1.84722 D1 -3.13118 -0.00028 0.00109 -0.06386 -0.06279 3.08922 D2 -1.03390 -0.00093 -0.00084 -0.07843 -0.07925 -1.11315 D3 1.04109 0.00001 0.00071 -0.05156 -0.05089 0.99020 D4 -1.01290 0.00042 0.00215 -0.05130 -0.04913 -1.06203 D5 1.08438 -0.00023 0.00022 -0.06587 -0.06560 1.01879 D6 -3.12382 0.00071 0.00177 -0.03900 -0.03724 3.12213 D7 1.07324 0.00002 0.00153 -0.05308 -0.05157 1.02167 D8 -3.11267 -0.00062 -0.00041 -0.06764 -0.06803 3.10249 D9 -1.03768 0.00032 0.00114 -0.04078 -0.03967 -1.07735 D10 3.10350 -0.00010 0.00373 0.03970 0.04342 -3.13627 D11 -1.10605 0.00003 0.00369 0.04211 0.04578 -1.06027 D12 0.97414 -0.00001 0.00339 0.04415 0.04752 1.02166 D13 1.01511 0.00057 0.00352 0.05557 0.05910 1.07421 D14 3.08874 0.00070 0.00347 0.05797 0.06146 -3.13298 D15 -1.11425 0.00066 0.00317 0.06001 0.06320 -1.05105 D16 -1.07101 -0.00039 0.00493 0.02727 0.03220 -1.03882 D17 1.00263 -0.00025 0.00489 0.02967 0.03456 1.03718 D18 3.08282 -0.00030 0.00459 0.03171 0.03629 3.11911 D19 2.11187 -0.00008 -0.01692 -0.07356 -0.09048 2.02139 D20 -2.11729 0.00051 -0.01686 -0.06730 -0.08420 -2.20149 D21 0.05255 -0.00002 -0.01871 -0.08001 -0.09875 -0.04621 D22 -1.97501 -0.00035 -0.01898 -0.08062 -0.09953 -2.07454 D23 0.07902 0.00024 -0.01892 -0.07436 -0.09325 -0.01424 D24 2.24886 -0.00028 -0.02077 -0.08707 -0.10780 2.14105 D25 0.07582 -0.00021 -0.02000 -0.07594 -0.09593 -0.02011 D26 2.12985 0.00038 -0.01994 -0.06968 -0.08966 2.04019 D27 -1.98350 -0.00014 -0.02179 -0.08239 -0.10421 -2.08770 D28 -1.71364 0.00048 0.00491 0.01535 0.02031 -1.69333 D29 1.41405 0.00039 0.00170 0.03147 0.03324 1.44729 D30 2.67460 0.00054 0.00223 0.00938 0.01157 2.68616 D31 -0.48090 0.00046 -0.00097 0.02550 0.02450 -0.45640 D32 0.22412 0.00030 0.00617 0.00520 0.01135 0.23548 D33 -2.93137 0.00021 0.00297 0.02132 0.02428 -2.90709 D34 2.35535 0.00026 -0.00861 0.07424 0.06569 2.42104 D35 -1.93819 0.00005 -0.00999 0.11105 0.10065 -1.83754 D36 0.11902 0.00006 -0.00658 0.04015 0.03390 0.15292 D37 -0.77237 0.00034 -0.00541 0.05813 0.05278 -0.71959 D38 1.21728 0.00013 -0.00680 0.09494 0.08775 1.30503 D39 -3.00870 0.00014 -0.00339 0.02404 0.02100 -2.98770 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.261133 0.001800 NO RMS Displacement 0.086998 0.001200 NO Predicted change in Energy=-2.257553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330586 0.437044 -0.193328 2 6 0 -0.120951 0.236524 1.253679 3 6 0 0.908445 -0.347934 2.217688 4 1 0 0.510447 -0.466430 3.230817 5 1 0 1.203588 -1.341582 1.861687 6 1 0 1.802032 0.282133 2.265859 7 6 0 -0.538087 1.789039 1.843990 8 6 0 -1.868075 1.338213 1.978286 9 6 0 -2.940517 1.559648 0.997145 10 1 0 -3.583682 0.691558 0.838403 11 1 0 -3.562975 2.346632 1.470528 12 1 0 -2.583440 1.987130 0.057068 13 1 0 -2.124810 0.779840 2.879998 14 1 0 0.024001 1.955443 2.759599 15 1 0 -0.335582 2.526646 1.069289 16 1 0 -0.981684 -0.453805 1.233575 17 1 0 -0.476392 0.809187 -0.832091 18 1 0 1.174287 1.130337 -0.253562 19 1 0 0.644780 -0.532974 -0.593338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529027 0.000000 3 C 2.600598 1.526617 0.000000 4 H 3.545897 2.191319 1.094931 0.000000 5 H 2.854598 2.148138 1.095985 1.766594 0.000000 6 H 2.869974 2.173580 1.094442 1.777550 1.777060 7 C 2.594831 1.712534 2.607443 2.847781 3.582532 8 C 3.219025 2.188884 3.257217 3.237737 4.077991 9 C 3.657537 3.125127 4.465770 4.582950 5.132073 10 H 4.055951 3.517104 4.812710 4.881237 5.300823 11 H 4.644864 4.043156 5.273759 5.254018 6.039541 12 H 3.310138 3.249670 4.723776 5.066042 5.355236 13 H 3.948647 2.637339 3.303205 2.936127 4.076226 14 H 3.334563 2.289866 2.526153 2.514785 3.614975 15 H 2.530696 2.307537 3.336111 3.787674 4.237939 16 H 2.133475 1.103548 2.133606 2.493108 2.440919 17 H 1.094405 2.191967 3.543706 4.371301 3.834655 18 H 1.093671 2.179064 2.891891 3.889890 3.253540 19 H 1.095290 2.142415 2.829422 3.827092 2.644477 6 7 8 9 10 6 H 0.000000 7 C 2.815119 0.000000 8 C 3.829842 1.410725 0.000000 9 C 5.072815 2.557623 1.470307 0.000000 10 H 5.586696 3.389885 2.158890 1.091990 0.000000 11 H 5.803276 3.098440 2.036520 1.109455 1.771801 12 H 5.197897 2.723196 2.150330 1.092698 1.813691 13 H 4.005617 2.146971 1.091228 2.195134 2.510819 14 H 2.491012 1.087186 2.138077 3.471493 4.278291 15 H 3.322501 1.088684 2.141770 2.779563 3.737781 16 H 3.058805 2.366376 2.133451 2.819028 2.870264 17 H 3.881532 2.850495 3.180387 3.159304 3.529821 18 H 2.731482 2.786725 3.778931 4.322058 4.901345 19 H 3.190397 3.568120 4.053274 4.445566 4.629174 11 12 13 14 15 11 H 0.000000 12 H 1.756872 0.000000 13 H 2.551424 3.104324 0.000000 14 H 3.831597 3.755453 2.452331 0.000000 15 H 3.257217 2.523596 3.087286 1.820088 0.000000 16 H 3.815975 3.147690 2.353578 3.024008 3.054100 17 H 4.146418 2.572509 4.061742 3.803227 2.566075 18 H 5.185895 3.866665 4.563561 3.329129 2.445265 19 H 5.500625 4.146728 4.632296 4.221347 3.617556 16 17 18 19 16 H 0.000000 17 H 2.473347 0.000000 18 H 3.060930 1.778363 0.000000 19 H 2.447297 1.765057 1.778322 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050912 1.531409 -0.099564 2 6 0 -0.761485 0.074949 0.264963 3 6 0 -1.960481 -0.868355 0.321067 4 1 0 -1.674791 -1.889773 0.593019 5 1 0 -2.659834 -0.507967 1.084093 6 1 0 -2.481911 -0.896780 -0.640757 7 6 0 0.291181 -0.521288 -0.947130 8 6 0 1.279860 -0.684094 0.045922 9 6 0 2.356472 0.274818 0.334362 10 1 0 2.549843 0.418613 1.399431 11 1 0 3.255114 -0.210112 -0.099427 12 1 0 2.243373 1.222875 -0.197038 13 1 0 1.245625 -1.591923 0.650450 14 1 0 -0.154830 -1.424676 -1.355711 15 1 0 0.451327 0.258731 -1.689529 16 1 0 -0.296756 0.075898 1.265885 17 1 0 -0.151293 2.153818 -0.067730 18 1 0 -1.497627 1.610430 -1.094711 19 1 0 -1.756044 1.936233 0.634307 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2743283 2.2353884 1.8818121 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.6205835370 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.43D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999551 0.025370 0.003427 0.015538 Ang= 3.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.168467541 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0104 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 0.000655392 0.000556694 -0.000476120 2 6 -0.002612392 0.002367588 -0.001129674 3 6 0.002296924 0.000646482 0.002404827 4 1 -0.000246483 0.000145033 -0.000343448 5 1 -0.000597605 0.000354875 -0.000533980 6 1 -0.000013878 -0.000311202 -0.000171013 7 6 -0.000241233 -0.002909053 0.000112562 8 6 0.000349779 -0.000213991 -0.001330199 9 6 0.003337108 0.005565185 0.000080413 10 1 -0.001540576 -0.000590664 0.000994016 11 1 -0.001858957 -0.002504512 0.000117290 12 1 0.000149540 -0.001924883 -0.000816150 13 1 0.000167116 -0.000312363 0.000235576 14 1 0.000613021 -0.001157203 0.000476857 15 1 -0.000635547 -0.000669102 -0.000176279 16 1 -0.000451041 0.001678274 0.000762841 17 1 0.000088141 0.000116052 -0.000010636 18 1 0.000429625 -0.000610649 -0.000107132 19 1 0.000111065 -0.000226563 -0.000089749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005565185 RMS 0.001356884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004462487 RMS 0.000875809 Search for a local minimum. Step number 24 out of a maximum of 100 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 22 23 24 DE= 2.35D-04 DEPred=-2.26D-04 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.13D-01 DXMaxT set to 1.77D-01 ITU= -1 0 -1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00046 0.00186 0.00285 0.00291 0.01207 Eigenvalues --- 0.01973 0.03098 0.03923 0.04289 0.04941 Eigenvalues --- 0.05232 0.05300 0.05695 0.05763 0.05946 Eigenvalues --- 0.06063 0.06920 0.07290 0.09926 0.12472 Eigenvalues --- 0.13898 0.15178 0.15754 0.15963 0.15996 Eigenvalues --- 0.16037 0.16071 0.16199 0.16590 0.17114 Eigenvalues --- 0.17562 0.18998 0.20239 0.22393 0.28551 Eigenvalues --- 0.28907 0.30199 0.31123 0.31631 0.31894 Eigenvalues --- 0.32101 0.32140 0.32148 0.32174 0.32178 Eigenvalues --- 0.32217 0.32291 0.32674 0.33457 0.34507 Eigenvalues --- 0.34851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 RFO step: Lambda=-7.81240748D-04. DidBck=T Rises=T En-DIIS coefs: 0.40498 0.59502 Iteration 1 RMS(Cart)= 0.05194420 RMS(Int)= 0.00098000 Iteration 2 RMS(Cart)= 0.00126896 RMS(Int)= 0.00003503 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88944 0.00100 -0.00090 0.00000 -0.00090 2.88854 R2 2.06812 -0.00002 0.00188 0.00000 0.00188 2.07000 R3 2.06674 -0.00005 0.00075 0.00000 0.00075 2.06748 R4 2.06980 0.00027 0.00092 0.00000 0.00092 2.07071 R5 2.88489 0.00151 0.00479 0.00000 0.00479 2.88968 R6 3.23622 -0.00446 -0.01024 0.00000 -0.01024 3.22598 R7 2.08540 -0.00071 -0.00141 0.00000 -0.00141 2.08399 R8 2.06912 -0.00024 -0.00020 0.00000 -0.00020 2.06891 R9 2.07111 -0.00031 0.00074 0.00000 0.00074 2.07186 R10 2.06819 -0.00020 -0.00020 0.00000 -0.00020 2.06799 R11 2.66588 -0.00065 -0.00095 0.00000 -0.00095 2.66493 R12 2.05448 0.00054 0.00111 0.00000 0.00111 2.05559 R13 2.05732 -0.00045 -0.00100 0.00000 -0.00100 2.05631 R14 2.77848 -0.00023 0.00424 0.00000 0.00424 2.78272 R15 2.06212 0.00032 0.00095 0.00000 0.00095 2.06307 R16 2.06356 0.00123 0.00525 0.00000 0.00525 2.06881 R17 2.09657 -0.00068 -0.00428 0.00000 -0.00428 2.09228 R18 2.06490 -0.00000 -0.00104 0.00000 -0.00104 2.06386 A1 1.95972 0.00015 -0.00203 0.00000 -0.00202 1.95770 A2 1.94235 0.00023 -0.00513 0.00000 -0.00513 1.93723 A3 1.89040 -0.00014 0.00596 0.00000 0.00596 1.89636 A4 1.89772 0.00002 -0.00233 0.00000 -0.00232 1.89541 A5 1.87498 0.00002 0.00326 0.00000 0.00326 1.87824 A6 1.89653 -0.00030 0.00063 0.00000 0.00063 1.89715 A7 2.03608 -0.00102 -0.00020 0.00000 -0.00018 2.03590 A8 1.85381 0.00176 0.00429 0.00000 0.00430 1.85811 A9 1.87039 0.00026 0.00301 0.00000 0.00301 1.87340 A10 1.86884 -0.00076 0.00524 0.00000 0.00525 1.87409 A11 1.87334 0.00088 0.00377 0.00000 0.00377 1.87710 A12 1.96427 -0.00123 -0.01771 0.00000 -0.01772 1.94655 A13 1.96126 -0.00034 -0.00187 0.00000 -0.00187 1.95940 A14 1.90029 -0.00121 -0.00178 0.00000 -0.00178 1.89851 A15 1.93686 0.00043 0.00116 0.00000 0.00116 1.93802 A16 1.87583 0.00063 0.00073 0.00000 0.00074 1.87656 A17 1.89480 0.00021 0.00226 0.00000 0.00226 1.89706 A18 1.89269 0.00031 -0.00050 0.00000 -0.00050 1.89219 A19 1.54354 -0.00064 0.00032 0.00000 0.00032 1.54386 A20 1.87877 -0.00036 -0.00435 0.00000 -0.00435 1.87442 A21 1.90035 -0.00004 0.00534 0.00000 0.00534 1.90569 A22 2.04447 0.00007 -0.00308 0.00000 -0.00307 2.04140 A23 2.04836 0.00010 -0.00550 0.00000 -0.00549 2.04287 A24 1.98168 0.00048 0.00665 0.00000 0.00665 1.98834 A25 2.18463 0.00151 0.00622 0.00000 0.00623 2.19085 A26 2.05329 -0.00096 -0.00421 0.00000 -0.00421 2.04908 A27 2.04527 -0.00054 -0.00205 0.00000 -0.00205 2.04322 A28 1.98984 -0.00127 -0.01808 0.00000 -0.01807 1.97177 A29 1.80425 0.00182 0.01642 0.00000 0.01653 1.82078 A30 1.97650 0.00069 0.00874 0.00000 0.00885 1.98535 A31 1.87075 -0.00212 -0.01839 0.00000 -0.01840 1.85235 A32 1.95887 -0.00019 -0.00730 0.00000 -0.00727 1.95160 A33 1.84722 0.00127 0.02117 0.00000 0.02139 1.86861 D1 3.08922 0.00040 0.03736 0.00000 0.03736 3.12658 D2 -1.11315 0.00011 0.04716 0.00000 0.04716 -1.06599 D3 0.99020 -0.00026 0.03028 0.00000 0.03029 1.02048 D4 -1.06203 0.00070 0.02924 0.00000 0.02923 -1.03281 D5 1.01879 0.00041 0.03903 0.00000 0.03903 1.05781 D6 3.12213 0.00004 0.02216 0.00000 0.02216 -3.13890 D7 1.02167 0.00038 0.03068 0.00000 0.03069 1.05235 D8 3.10249 0.00009 0.04048 0.00000 0.04048 -3.14021 D9 -1.07735 -0.00028 0.02361 0.00000 0.02361 -1.05374 D10 -3.13627 0.00037 -0.02584 0.00000 -0.02584 3.12108 D11 -1.06027 0.00015 -0.02724 0.00000 -0.02724 -1.08751 D12 1.02166 0.00003 -0.02828 0.00000 -0.02827 0.99339 D13 1.07421 -0.00069 -0.03517 0.00000 -0.03517 1.03904 D14 -3.13298 -0.00091 -0.03657 0.00000 -0.03657 3.11364 D15 -1.05105 -0.00103 -0.03761 0.00000 -0.03761 -1.08866 D16 -1.03882 0.00070 -0.01916 0.00000 -0.01916 -1.05797 D17 1.03718 0.00048 -0.02056 0.00000 -0.02056 1.01662 D18 3.11911 0.00036 -0.02160 0.00000 -0.02160 3.09752 D19 2.02139 0.00067 0.05384 0.00000 0.05384 2.07523 D20 -2.20149 0.00048 0.05010 0.00000 0.05011 -2.15139 D21 -0.04621 0.00081 0.05876 0.00000 0.05877 0.01256 D22 -2.07454 0.00004 0.05922 0.00000 0.05921 -2.01532 D23 -0.01424 -0.00015 0.05549 0.00000 0.05548 0.04124 D24 2.14105 0.00018 0.06415 0.00000 0.06414 2.20519 D25 -0.02011 -0.00006 0.05708 0.00000 0.05708 0.03698 D26 2.04019 -0.00026 0.05335 0.00000 0.05335 2.09354 D27 -2.08770 0.00007 0.06201 0.00000 0.06201 -2.02570 D28 -1.69333 0.00026 -0.01208 0.00000 -0.01208 -1.70542 D29 1.44729 0.00003 -0.01978 0.00000 -0.01978 1.42751 D30 2.68616 0.00100 -0.00688 0.00000 -0.00688 2.67928 D31 -0.45640 0.00077 -0.01458 0.00000 -0.01458 -0.47098 D32 0.23548 -0.00011 -0.00676 0.00000 -0.00675 0.22873 D33 -2.90709 -0.00034 -0.01445 0.00000 -0.01445 -2.92154 D34 2.42104 0.00045 -0.03908 0.00000 -0.03910 2.38194 D35 -1.83754 -0.00159 -0.05989 0.00000 -0.05979 -1.89733 D36 0.15292 0.00126 -0.02017 0.00000 -0.02025 0.13267 D37 -0.71959 0.00068 -0.03141 0.00000 -0.03143 -0.75101 D38 1.30503 -0.00136 -0.05221 0.00000 -0.05212 1.25291 D39 -2.98770 0.00149 -0.01249 0.00000 -0.01258 -3.00028 Item Value Threshold Converged? Maximum Force 0.004462 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.153964 0.001800 NO RMS Displacement 0.051846 0.001200 NO Predicted change in Energy=-2.951059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377719 0.440280 -0.201742 2 6 0 -0.115894 0.251832 1.232586 3 6 0 0.876848 -0.353773 2.225570 4 1 0 0.456916 -0.437426 3.233189 5 1 0 1.137544 -1.365004 1.891662 6 1 0 1.794169 0.240814 2.276142 7 6 0 -0.531059 1.804059 1.809184 8 6 0 -1.853866 1.345563 1.978565 9 6 0 -2.959903 1.553951 1.029002 10 1 0 -3.566935 0.655779 0.876298 11 1 0 -3.618227 2.288294 1.532206 12 1 0 -2.648357 1.999224 0.081657 13 1 0 -2.077843 0.781508 2.886064 14 1 0 0.048911 1.981415 2.712195 15 1 0 -0.357894 2.535853 1.022692 16 1 0 -0.994460 -0.413546 1.193042 17 1 0 -0.394918 0.863982 -0.852440 18 1 0 1.255443 1.092724 -0.231698 19 1 0 0.653777 -0.538878 -0.608882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528549 0.000000 3 C 2.602209 1.529154 0.000000 4 H 3.546179 2.192168 1.094823 0.000000 5 H 2.866832 2.149336 1.096379 1.767300 0.000000 6 H 2.861123 2.176573 1.094335 1.778819 1.776974 7 C 2.594146 1.707113 2.609946 2.833397 3.582457 8 C 3.248576 2.184783 3.225764 3.176924 4.037729 9 C 3.727561 3.134541 4.448802 4.527546 5.104267 10 H 4.094985 3.492821 4.752572 4.789719 5.219832 11 H 4.731734 4.062424 5.259940 5.189382 6.007757 12 H 3.415809 3.285024 4.749739 5.050953 5.378400 13 H 3.959894 2.619884 3.233468 2.833955 3.991874 14 H 3.312738 2.282073 2.524952 2.507727 3.613435 15 H 2.536097 2.306376 3.364735 3.793495 4.267099 16 H 2.134787 1.102801 2.138103 2.503849 2.436962 17 H 1.095399 2.190871 3.546050 4.371688 3.853170 18 H 1.094066 2.175268 2.876431 3.870975 3.250074 19 H 1.095775 2.146769 2.849236 3.848448 2.677542 6 7 8 9 10 6 H 0.000000 7 C 2.840505 0.000000 8 C 3.823242 1.410222 0.000000 9 C 5.087326 2.563302 1.472553 0.000000 10 H 5.556365 3.377183 2.150674 1.094769 0.000000 11 H 5.834350 3.137165 2.049621 1.107188 1.760100 12 H 5.257737 2.739596 2.157950 1.092150 1.811100 13 H 3.956872 2.144252 1.091731 2.196218 2.504468 14 H 2.503149 1.087773 2.136137 3.474021 4.266400 15 H 3.386697 1.088154 2.137386 2.781119 3.722103 16 H 3.062310 2.347795 2.109523 2.785842 2.803820 17 H 3.868910 2.826044 3.221031 3.255001 3.618505 18 H 2.702820 2.804066 3.823218 4.423939 4.967283 19 H 3.198715 3.569346 4.066235 4.485675 4.631131 11 12 13 14 15 11 H 0.000000 12 H 1.768700 0.000000 13 H 2.544821 3.110147 0.000000 14 H 3.864512 3.767665 2.448079 0.000000 15 H 3.309178 2.533720 3.083522 1.824092 0.000000 16 H 3.781418 3.129218 2.338417 3.021967 3.022117 17 H 4.254988 2.690594 4.100665 3.761949 2.512497 18 H 5.319155 4.019899 4.574723 3.303331 2.501794 19 H 5.552222 4.221717 4.628154 4.212753 3.624842 16 17 18 19 16 H 0.000000 17 H 2.485061 0.000000 18 H 3.059542 1.778015 0.000000 19 H 2.445266 1.768361 1.779437 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119219 1.520834 -0.070828 2 6 0 -0.758693 0.072321 0.258249 3 6 0 -1.916446 -0.924400 0.325093 4 1 0 -1.576023 -1.941503 0.544751 5 1 0 -2.595910 -0.622542 1.130857 6 1 0 -2.478167 -0.937675 -0.613982 7 6 0 0.297760 -0.455290 -0.974539 8 6 0 1.283516 -0.663938 0.012110 9 6 0 2.368069 0.273171 0.349729 10 1 0 2.517491 0.382979 1.428680 11 1 0 3.282632 -0.214685 -0.039417 12 1 0 2.284222 1.241151 -0.149043 13 1 0 1.236423 -1.594850 0.580495 14 1 0 -0.144621 -1.341157 -1.424859 15 1 0 0.464371 0.359854 -1.675868 16 1 0 -0.262938 0.072708 1.243337 17 1 0 -0.239104 2.172828 -0.084991 18 1 0 -1.619931 1.589413 -1.041170 19 1 0 -1.798370 1.897284 0.702323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2439688 2.2228932 1.8790791 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4424062097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.51D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.014888 -0.002049 -0.009137 Ang= -2.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.168756369 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0104 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 0.000155415 0.001664995 -0.001281000 2 6 -0.002342689 0.001878272 0.001225336 3 6 0.000820576 -0.000113149 0.000706709 4 1 -0.000003990 -0.000000589 -0.000179595 5 1 -0.000393961 0.000630922 -0.000225325 6 1 -0.000262093 0.000094707 -0.000098120 7 6 0.000865759 -0.002066339 -0.000014417 8 6 -0.001092345 0.000372485 -0.001599162 9 6 0.002296096 0.001064450 0.000563578 10 1 -0.000821164 0.000142953 0.000580929 11 1 -0.000899727 -0.000993556 0.000305591 12 1 0.000522948 -0.000887543 -0.000261586 13 1 -0.000206506 0.000029568 -0.000000523 14 1 0.000781477 -0.000581693 -0.000153257 15 1 -0.000103198 -0.000066668 0.000014329 16 1 0.000097430 -0.000150477 -0.000002058 17 1 0.000514643 -0.000499678 0.000104724 18 1 0.000154593 -0.000527691 -0.000122424 19 1 -0.000083264 0.000009030 0.000436270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342689 RMS 0.000823463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003232613 RMS 0.000533251 Search for a local minimum. Step number 25 out of a maximum of 100 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 23 24 25 DE= -2.89D-04 DEPred=-2.95D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.9727D-01 7.3692D-01 Trust test= 9.79D-01 RLast= 2.46D-01 DXMaxT set to 2.97D-01 ITU= 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00045 0.00186 0.00285 0.00290 0.01222 Eigenvalues --- 0.01972 0.03075 0.03981 0.04281 0.04974 Eigenvalues --- 0.05266 0.05303 0.05703 0.05741 0.05940 Eigenvalues --- 0.06099 0.06904 0.07363 0.09926 0.12542 Eigenvalues --- 0.13869 0.15186 0.15777 0.15963 0.15999 Eigenvalues --- 0.16037 0.16070 0.16194 0.16593 0.17118 Eigenvalues --- 0.17587 0.18986 0.20310 0.22389 0.28554 Eigenvalues --- 0.28912 0.30176 0.31125 0.31628 0.31888 Eigenvalues --- 0.32102 0.32140 0.32147 0.32174 0.32178 Eigenvalues --- 0.32217 0.32289 0.32676 0.33374 0.34511 Eigenvalues --- 0.34840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 RFO step: Lambda=-2.72412500D-04. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.16158 1.83842 Iteration 1 RMS(Cart)= 0.03313059 RMS(Int)= 0.00033806 Iteration 2 RMS(Cart)= 0.00046927 RMS(Int)= 0.00009893 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88854 0.00113 -0.00008 0.00606 0.00598 2.89451 R2 2.07000 -0.00062 0.00017 -0.00191 -0.00174 2.06827 R3 2.06748 -0.00019 0.00007 -0.00059 -0.00052 2.06697 R4 2.07071 -0.00019 0.00008 -0.00115 -0.00107 2.06965 R5 2.88968 -0.00001 0.00043 -0.00011 0.00032 2.89000 R6 3.22598 -0.00323 -0.00092 -0.02293 -0.02385 3.20213 R7 2.08399 0.00001 -0.00013 0.00165 0.00152 2.08552 R8 2.06891 -0.00016 -0.00002 0.00006 0.00004 2.06896 R9 2.07186 -0.00061 0.00007 -0.00224 -0.00217 2.06968 R10 2.06799 -0.00017 -0.00002 -0.00032 -0.00034 2.06765 R11 2.66493 0.00023 -0.00009 0.00300 0.00291 2.66785 R12 2.05559 0.00019 0.00010 0.00050 0.00060 2.05619 R13 2.05631 -0.00007 -0.00009 0.00044 0.00035 2.05666 R14 2.78272 -0.00169 0.00038 -0.00594 -0.00556 2.77717 R15 2.06307 0.00003 0.00009 -0.00029 -0.00021 2.06286 R16 2.06881 0.00026 0.00047 0.00074 0.00121 2.07002 R17 2.09228 0.00001 -0.00038 -0.00079 -0.00118 2.09111 R18 2.06386 0.00001 -0.00009 0.00023 0.00013 2.06400 A1 1.95770 0.00052 -0.00021 0.00497 0.00478 1.96248 A2 1.93723 0.00032 -0.00048 0.00209 0.00161 1.93884 A3 1.89636 -0.00082 0.00054 -0.00760 -0.00706 1.88930 A4 1.89541 -0.00006 -0.00026 0.00338 0.00315 1.89856 A5 1.87824 0.00003 0.00028 -0.00213 -0.00183 1.87641 A6 1.89715 -0.00003 0.00008 -0.00102 -0.00096 1.89619 A7 2.03590 -0.00029 -0.00008 -0.00324 -0.00327 2.03263 A8 1.85811 0.00041 0.00036 -0.00148 -0.00111 1.85700 A9 1.87340 0.00002 0.00026 -0.00270 -0.00243 1.87096 A10 1.87409 -0.00048 0.00046 -0.00182 -0.00136 1.87273 A11 1.87710 0.00021 0.00035 0.00031 0.00064 1.87774 A12 1.94655 0.00015 -0.00157 0.00982 0.00824 1.95479 A13 1.95940 0.00009 -0.00017 -0.00028 -0.00044 1.95895 A14 1.89851 -0.00065 -0.00016 -0.00034 -0.00050 1.89801 A15 1.93802 -0.00021 0.00011 -0.00202 -0.00192 1.93610 A16 1.87656 0.00029 0.00006 0.00199 0.00205 1.87862 A17 1.89706 0.00013 0.00020 -0.00055 -0.00035 1.89671 A18 1.89219 0.00038 -0.00004 0.00140 0.00136 1.89355 A19 1.54386 -0.00036 0.00003 -0.00427 -0.00425 1.53961 A20 1.87442 -0.00018 -0.00040 0.00224 0.00185 1.87627 A21 1.90569 -0.00011 0.00049 -0.00027 0.00020 1.90588 A22 2.04140 0.00040 -0.00029 0.00777 0.00750 2.04890 A23 2.04287 0.00002 -0.00050 -0.00261 -0.00311 2.03976 A24 1.98834 0.00002 0.00059 -0.00314 -0.00255 1.98579 A25 2.19085 0.00058 0.00054 -0.00050 0.00003 2.19088 A26 2.04908 -0.00009 -0.00039 0.00158 0.00117 2.05026 A27 2.04322 -0.00050 -0.00020 -0.00119 -0.00140 2.04182 A28 1.97177 -0.00001 -0.00166 -0.00439 -0.00603 1.96574 A29 1.82078 0.00060 0.00115 0.00834 0.00981 1.83058 A30 1.98535 -0.00039 0.00045 -0.00411 -0.00337 1.98198 A31 1.85235 -0.00110 -0.00161 -0.00599 -0.00763 1.84472 A32 1.95160 0.00011 -0.00075 -0.00189 -0.00259 1.94901 A33 1.86861 0.00083 0.00123 0.00964 0.01150 1.88011 D1 3.12658 -0.00001 0.00334 0.00639 0.00973 3.13631 D2 -1.06599 -0.00049 0.00422 0.00091 0.00513 -1.06086 D3 1.02048 -0.00010 0.00270 0.01020 0.01291 1.03339 D4 -1.03281 0.00052 0.00264 0.01573 0.01836 -1.01445 D5 1.05781 0.00003 0.00352 0.01025 0.01376 1.07157 D6 -3.13890 0.00043 0.00200 0.01955 0.02153 -3.11737 D7 1.05235 0.00016 0.00275 0.01094 0.01370 1.06605 D8 -3.14021 -0.00032 0.00362 0.00546 0.00910 -3.13112 D9 -1.05374 0.00007 0.00210 0.01476 0.01688 -1.03687 D10 3.12108 0.00007 -0.00232 -0.01234 -0.01465 3.10643 D11 -1.08751 0.00006 -0.00244 -0.01026 -0.01270 -1.10021 D12 0.99339 -0.00002 -0.00254 -0.00997 -0.01251 0.98088 D13 1.03904 0.00008 -0.00316 -0.00698 -0.01013 1.02891 D14 3.11364 0.00007 -0.00328 -0.00490 -0.00819 3.10545 D15 -1.08866 0.00000 -0.00337 -0.00462 -0.00799 -1.09665 D16 -1.05797 0.00006 -0.00172 -0.01777 -0.01948 -1.07746 D17 1.01662 0.00005 -0.00184 -0.01569 -0.01753 0.99909 D18 3.09752 -0.00003 -0.00194 -0.01540 -0.01734 3.08018 D19 2.07523 0.00018 0.00481 0.03474 0.03957 2.11480 D20 -2.15139 0.00046 0.00448 0.04180 0.04630 -2.10509 D21 0.01256 0.00031 0.00525 0.03921 0.04447 0.05703 D22 -2.01532 -0.00020 0.00533 0.02889 0.03420 -1.98113 D23 0.04124 0.00008 0.00500 0.03595 0.04092 0.08217 D24 2.20519 -0.00007 0.00577 0.03335 0.03910 2.24429 D25 0.03698 -0.00016 0.00511 0.03365 0.03877 0.07574 D26 2.09354 0.00012 0.00478 0.04071 0.04550 2.13904 D27 -2.02570 -0.00003 0.00555 0.03811 0.04367 -1.98202 D28 -1.70542 0.00043 -0.00108 0.02952 0.02844 -1.67698 D29 1.42751 0.00028 -0.00176 0.01510 0.01332 1.44082 D30 2.67928 0.00077 -0.00062 0.02812 0.02752 2.70680 D31 -0.47098 0.00062 -0.00130 0.01370 0.01239 -0.45859 D32 0.22873 0.00012 -0.00062 0.02649 0.02590 0.25462 D33 -2.92154 -0.00003 -0.00130 0.01207 0.01078 -2.91076 D34 2.38194 0.00034 -0.00346 -0.00561 -0.00909 2.37285 D35 -1.89733 -0.00062 -0.00567 -0.00993 -0.01532 -1.91264 D36 0.13267 0.00055 -0.00157 0.00474 0.00293 0.13560 D37 -0.75101 0.00049 -0.00276 0.00876 0.00596 -0.74505 D38 1.25291 -0.00047 -0.00497 0.00443 -0.00027 1.25264 D39 -3.00028 0.00070 -0.00087 0.01910 0.01798 -2.98230 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.098620 0.001800 NO RMS Displacement 0.033185 0.001200 NO Predicted change in Energy=-1.338677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395305 0.458625 -0.205776 2 6 0 -0.126530 0.267806 1.221605 3 6 0 0.844611 -0.356766 2.224413 4 1 0 0.414118 -0.428622 3.228503 5 1 0 1.087100 -1.372377 1.893869 6 1 0 1.772388 0.220421 2.281510 7 6 0 -0.521201 1.811942 1.797095 8 6 0 -1.842283 1.353585 1.991337 9 6 0 -2.955049 1.530614 1.047847 10 1 0 -3.551174 0.620055 0.923586 11 1 0 -3.626206 2.263743 1.534220 12 1 0 -2.649401 1.947036 0.085496 13 1 0 -2.054171 0.802348 2.909419 14 1 0 0.081087 1.994152 2.684780 15 1 0 -0.364927 2.540336 1.003684 16 1 0 -1.011135 -0.389228 1.160534 17 1 0 -0.353214 0.904555 -0.868159 18 1 0 1.292391 1.084327 -0.216465 19 1 0 0.650262 -0.525903 -0.612206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531711 0.000000 3 C 2.602413 1.529323 0.000000 4 H 3.547088 2.192021 1.094845 0.000000 5 H 2.870480 2.148263 1.095229 1.767718 0.000000 6 H 2.853014 2.175209 1.094154 1.778468 1.776764 7 C 2.585139 1.694494 2.598333 2.818488 3.568737 8 C 3.261144 2.171454 3.193591 3.130206 4.002706 9 C 3.734382 3.102483 4.402718 4.466000 5.047978 10 H 4.108067 3.455587 4.687137 4.704881 5.140508 11 H 4.739050 4.040944 5.227967 5.142338 5.963721 12 H 3.401536 3.236578 4.700063 4.990731 5.315088 13 H 3.977753 2.617299 3.196203 2.776608 3.953271 14 H 3.288144 2.272501 2.514303 2.505270 3.601544 15 H 2.524732 2.295369 3.368436 3.790969 4.267334 16 H 2.136290 1.103608 2.139319 2.511851 2.430422 17 H 1.094480 2.196349 3.548199 4.375934 3.858461 18 H 1.093791 2.179010 2.869694 3.863701 3.245158 19 H 1.095209 2.143884 2.848295 3.849191 2.680999 6 7 8 9 10 6 H 0.000000 7 C 2.833398 0.000000 8 C 3.799224 1.411764 0.000000 9 C 5.058379 2.562057 1.469613 0.000000 10 H 5.508536 3.371105 2.144403 1.095410 0.000000 11 H 5.820517 3.148696 2.054197 1.106566 1.755053 12 H 5.230286 2.734421 2.153103 1.092221 1.810101 13 H 3.921155 2.146286 1.091620 2.192580 2.493548 14 H 2.483797 1.088088 2.142555 3.480308 4.264184 15 H 3.403375 1.088339 2.136917 2.780328 3.721030 16 H 3.062068 2.343159 2.102008 2.734464 2.743464 17 H 3.860912 2.820487 3.255099 3.291288 3.676715 18 H 2.686375 2.805880 3.843575 4.454032 4.997537 19 H 3.192140 3.555640 4.064934 4.470270 4.617785 11 12 13 14 15 11 H 0.000000 12 H 1.775740 0.000000 13 H 2.549145 3.104698 0.000000 14 H 3.891079 3.770154 2.455644 0.000000 15 H 3.315707 2.532567 3.083176 1.823000 0.000000 16 H 3.743860 3.049222 2.359317 3.032619 3.004087 17 H 4.281506 2.696053 4.144128 3.741552 2.485903 18 H 5.352431 4.046377 4.588043 3.272959 2.520998 19 H 5.538723 4.182104 4.634658 4.188646 3.611584 16 17 18 19 16 H 0.000000 17 H 2.494460 0.000000 18 H 3.061654 1.779055 0.000000 19 H 2.433419 1.765981 1.778140 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147854 1.512823 -0.059056 2 6 0 -0.742951 0.069595 0.256041 3 6 0 -1.876171 -0.954317 0.335067 4 1 0 -1.507095 -1.966798 0.528328 5 1 0 -2.541238 -0.680275 1.160969 6 1 0 -2.458885 -0.964671 -0.590952 7 6 0 0.292549 -0.420220 -0.992610 8 6 0 1.284251 -0.659302 -0.016676 9 6 0 2.350671 0.277295 0.364498 10 1 0 2.488770 0.339858 1.449366 11 1 0 3.280440 -0.174767 -0.030037 12 1 0 2.244641 1.266485 -0.086287 13 1 0 1.246581 -1.610866 0.516935 14 1 0 -0.158633 -1.287264 -1.470737 15 1 0 0.459078 0.416463 -1.668414 16 1 0 -0.233936 0.079857 1.235199 17 1 0 -0.288438 2.189600 -0.094592 18 1 0 -1.682680 1.572537 -1.011303 19 1 0 -1.811577 1.864602 0.737944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2041931 2.2456044 1.8996908 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.9427488372 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.51D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999943 -0.008683 -0.002049 -0.005844 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.168853281 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0103 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 -0.000026043 -0.000238395 -0.000542538 2 6 -0.000930087 0.001054900 0.000899350 3 6 0.000561839 -0.000377132 0.000165155 4 1 0.000033363 -0.000154204 -0.000183397 5 1 0.000084480 -0.000013060 -0.000056194 6 1 -0.000096123 0.000052810 -0.000026897 7 6 -0.000291086 -0.000035956 -0.000138882 8 6 0.000891390 -0.000217154 -0.000630856 9 6 0.000466371 0.000725183 -0.000522660 10 1 -0.000562118 0.000241372 0.000353953 11 1 -0.000413593 -0.000255663 0.000021597 12 1 -0.000191076 -0.000147598 -0.000019564 13 1 0.000073610 -0.000227918 0.000106142 14 1 -0.000066947 -0.000362315 -0.000081744 15 1 -0.000181209 0.000008644 0.000131468 16 1 0.000455338 0.000253088 0.000132569 17 1 0.000006416 -0.000045829 0.000156602 18 1 -0.000062524 -0.000031609 0.000251603 19 1 0.000248001 -0.000229164 -0.000015708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054900 RMS 0.000365665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705384 RMS 0.000261534 Search for a local minimum. Step number 26 out of a maximum of 100 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 23 24 25 26 DE= -9.69D-05 DEPred=-1.34D-04 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.9994D-01 4.6262D-01 Trust test= 7.24D-01 RLast= 1.54D-01 DXMaxT set to 4.63D-01 ITU= 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00059 0.00186 0.00283 0.00297 0.01559 Eigenvalues --- 0.02180 0.02865 0.03576 0.04148 0.04786 Eigenvalues --- 0.05123 0.05354 0.05366 0.05719 0.05779 Eigenvalues --- 0.06183 0.06881 0.07367 0.10005 0.11995 Eigenvalues --- 0.13756 0.15355 0.15775 0.15975 0.16029 Eigenvalues --- 0.16066 0.16122 0.16209 0.16659 0.17247 Eigenvalues --- 0.17607 0.19337 0.20298 0.21687 0.28427 Eigenvalues --- 0.29440 0.30313 0.31139 0.31653 0.31922 Eigenvalues --- 0.32074 0.32140 0.32152 0.32177 0.32192 Eigenvalues --- 0.32218 0.32315 0.32664 0.33631 0.34496 Eigenvalues --- 0.34949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 RFO step: Lambda=-2.60261652D-04. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.19136 -0.40459 1.21323 0.00000 Iteration 1 RMS(Cart)= 0.09831672 RMS(Int)= 0.00263574 Iteration 2 RMS(Cart)= 0.00434750 RMS(Int)= 0.00012662 Iteration 3 RMS(Cart)= 0.00000823 RMS(Int)= 0.00012651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89451 0.00013 -0.00373 0.00685 0.00311 2.89763 R2 2.06827 -0.00012 -0.00088 -0.00157 -0.00245 2.06582 R3 2.06697 -0.00007 -0.00049 -0.00015 -0.00064 2.06633 R4 2.06965 0.00027 -0.00025 0.00083 0.00059 2.07023 R5 2.89000 0.00051 -0.00607 0.01447 0.00839 2.89839 R6 3.20213 -0.00045 0.03171 -0.05459 -0.02288 3.17925 R7 2.08552 -0.00052 0.00048 -0.00458 -0.00410 2.08142 R8 2.06896 -0.00017 0.00021 -0.00153 -0.00131 2.06764 R9 2.06968 0.00005 0.00085 -0.00256 -0.00171 2.06798 R10 2.06765 -0.00005 0.00052 -0.00109 -0.00057 2.06708 R11 2.66785 -0.00038 -0.00120 0.00365 0.00245 2.67030 R12 2.05619 -0.00016 -0.00183 0.00382 0.00199 2.05818 R13 2.05666 -0.00012 0.00093 -0.00021 0.00072 2.05738 R14 2.77717 0.00071 -0.00066 -0.00906 -0.00971 2.76745 R15 2.06286 0.00019 -0.00098 0.00231 0.00133 2.06419 R16 2.07002 0.00007 -0.00735 0.01199 0.00464 2.07467 R17 2.09111 0.00009 0.00615 -0.00400 0.00215 2.09326 R18 2.06400 -0.00009 0.00115 -0.00264 -0.00149 2.06251 A1 1.96248 -0.00006 -0.00141 0.00993 0.00849 1.97097 A2 1.93884 -0.00037 0.00492 -0.00141 0.00345 1.94230 A3 1.88930 0.00006 -0.00152 -0.00701 -0.00851 1.88078 A4 1.89856 0.00021 0.00026 0.00433 0.00450 1.90306 A5 1.87641 0.00011 -0.00248 -0.00041 -0.00286 1.87355 A6 1.89619 0.00007 0.00002 -0.00601 -0.00600 1.89019 A7 2.03263 -0.00061 0.00286 -0.02473 -0.02177 2.01086 A8 1.85700 0.00023 -0.00432 0.02543 0.02095 1.87796 A9 1.87096 0.00009 -0.00169 0.00922 0.00751 1.87848 A10 1.87273 0.00033 -0.00527 -0.00530 -0.01047 1.86226 A11 1.87774 0.00007 -0.00508 0.01312 0.00803 1.88577 A12 1.95479 -0.00012 0.01484 -0.01944 -0.00472 1.95007 A13 1.95895 0.00008 0.00263 -0.00344 -0.00082 1.95813 A14 1.89801 0.00001 0.00257 -0.00820 -0.00564 1.89237 A15 1.93610 -0.00013 0.00014 0.00132 0.00146 1.93757 A16 1.87862 -0.00004 -0.00255 0.00578 0.00323 1.88185 A17 1.89671 0.00006 -0.00246 0.00448 0.00202 1.89873 A18 1.89355 0.00003 -0.00050 0.00029 -0.00021 1.89335 A19 1.53961 0.00055 0.00304 0.04800 0.05110 1.59071 A20 1.87627 -0.00070 0.00378 -0.02833 -0.02438 1.85189 A21 1.90588 0.00031 -0.00663 0.00110 -0.00578 1.90010 A22 2.04890 -0.00001 -0.00233 -0.01611 -0.01818 2.03072 A23 2.03976 -0.00030 0.00918 -0.00986 -0.00094 2.03882 A24 1.98579 0.00019 -0.00602 0.01136 0.00510 1.99089 A25 2.19088 0.00046 -0.00758 0.01738 0.00987 2.20076 A26 2.05026 -0.00031 0.00416 -0.00856 -0.00433 2.04592 A27 2.04182 -0.00015 0.00362 -0.00915 -0.00546 2.03635 A28 1.96574 0.00015 0.02680 -0.03596 -0.00910 1.95664 A29 1.83058 0.00020 -0.02799 0.03296 0.00515 1.83574 A30 1.98198 0.00033 -0.00802 0.02006 0.01241 1.99439 A31 1.84472 -0.00063 0.02849 -0.05533 -0.02703 1.81770 A32 1.94901 -0.00008 0.01091 -0.00718 0.00395 1.95296 A33 1.88011 -0.00004 -0.03525 0.04697 0.01223 1.89234 D1 3.13631 -0.00013 -0.05320 0.01426 -0.03893 3.09738 D2 -1.06086 0.00008 -0.06136 0.01093 -0.05056 -1.11142 D3 1.03339 0.00011 -0.04718 0.00641 -0.04073 0.99266 D4 -1.01445 -0.00018 -0.05030 0.02595 -0.02430 -1.03875 D5 1.07157 0.00003 -0.05847 0.02262 -0.03594 1.03563 D6 -3.11737 0.00007 -0.04429 0.01810 -0.02611 3.13971 D7 1.06605 -0.00027 -0.04830 0.01335 -0.03490 1.03115 D8 -3.13112 -0.00006 -0.05647 0.01003 -0.04654 3.10553 D9 -1.03687 -0.00003 -0.04229 0.00551 -0.03671 -1.07358 D10 3.10643 0.00021 0.04319 0.00895 0.05221 -3.12454 D11 -1.10021 0.00021 0.04332 0.00864 0.05204 -1.04818 D12 0.98088 0.00017 0.04442 0.00464 0.04913 1.03001 D13 1.02891 0.00006 0.05086 -0.00411 0.04665 1.07556 D14 3.10545 0.00005 0.05099 -0.00442 0.04648 -3.13126 D15 -1.09665 0.00001 0.05209 -0.00842 0.04357 -1.05307 D16 -1.07746 -0.00002 0.03900 0.01463 0.05365 -1.02381 D17 0.99909 -0.00003 0.03913 0.01432 0.05348 1.05256 D18 3.08018 -0.00006 0.04022 0.01032 0.05057 3.13074 D19 2.11480 0.00006 -0.09732 -0.01562 -0.11277 2.00203 D20 -2.10509 0.00015 -0.09823 -0.02007 -0.11841 -2.22350 D21 0.05703 0.00013 -0.10726 -0.02336 -0.13061 -0.07358 D22 -1.98113 -0.00034 -0.09949 -0.03332 -0.13273 -2.11385 D23 0.08217 -0.00025 -0.10040 -0.03777 -0.13836 -0.05620 D24 2.24429 -0.00027 -0.10943 -0.04107 -0.15057 2.09373 D25 0.07574 -0.00012 -0.10061 -0.03163 -0.13205 -0.05631 D26 2.13904 -0.00003 -0.10151 -0.03608 -0.13769 2.00135 D27 -1.98202 -0.00005 -0.11055 -0.03938 -0.14989 -2.13192 D28 -1.67698 -0.00070 -0.00834 0.01195 0.00346 -1.67352 D29 1.44082 -0.00047 0.01323 -0.00523 0.00785 1.44867 D30 2.70680 -0.00019 -0.01390 0.02066 0.00687 2.71367 D31 -0.45859 0.00004 0.00766 0.00348 0.01126 -0.44733 D32 0.25462 -0.00010 -0.01275 0.03707 0.02435 0.27898 D33 -2.91076 0.00013 0.00882 0.01989 0.02874 -2.88202 D34 2.37285 0.00051 0.05479 0.00756 0.06219 2.43504 D35 -1.91264 -0.00005 0.08493 -0.05628 0.02893 -1.88372 D36 0.13560 0.00021 0.02220 0.03182 0.05389 0.18949 D37 -0.74505 0.00029 0.03331 0.02466 0.05781 -0.68724 D38 1.25264 -0.00027 0.06345 -0.03919 0.02455 1.27718 D39 -2.98230 -0.00002 0.00072 0.04892 0.04951 -2.93279 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.293541 0.001800 NO RMS Displacement 0.098270 0.001200 NO Predicted change in Energy=-1.546786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343247 0.428320 -0.195708 2 6 0 -0.119708 0.238505 1.253717 3 6 0 0.936771 -0.332867 2.207558 4 1 0 0.549620 -0.463761 3.222518 5 1 0 1.242435 -1.315874 1.836321 6 1 0 1.819123 0.312403 2.247538 7 6 0 -0.545321 1.751416 1.854034 8 6 0 -1.896125 1.354662 1.975104 9 6 0 -2.957917 1.598328 0.996378 10 1 0 -3.622089 0.731549 0.882889 11 1 0 -3.601846 2.374689 1.454231 12 1 0 -2.603488 1.968462 0.032738 13 1 0 -2.175200 0.799251 2.873327 14 1 0 0.007804 1.873898 2.784239 15 1 0 -0.320352 2.504970 1.101136 16 1 0 -0.977913 -0.451796 1.242087 17 1 0 -0.450493 0.795316 -0.851712 18 1 0 1.197124 1.108880 -0.253772 19 1 0 0.656299 -0.549701 -0.577332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533359 0.000000 3 C 2.589858 1.533763 0.000000 4 H 3.538738 2.194847 1.094149 0.000000 5 H 2.824871 2.147314 1.094326 1.768511 0.000000 6 H 2.856763 2.179956 1.093854 1.778947 1.775656 7 C 2.596455 1.682387 2.581824 2.824651 3.550304 8 C 3.253508 2.218527 3.305615 3.293079 4.123297 9 C 3.699685 3.157653 4.512767 4.637965 5.180834 10 H 4.120583 3.556301 4.865279 4.930090 5.363261 11 H 4.698340 4.090082 5.338296 5.330882 6.101910 12 H 3.332787 3.263848 4.749673 5.102205 5.369442 13 H 3.987372 2.676307 3.377766 3.023537 4.150827 14 H 3.329009 2.243495 2.462794 2.439324 3.549298 15 H 2.536660 2.280439 3.295126 3.751063 4.193049 16 H 2.141803 1.101438 2.147625 2.501121 2.455543 17 H 1.093183 2.202791 3.543506 4.380051 3.814270 18 H 1.093453 2.182687 2.864361 3.870019 3.201558 19 H 1.095520 2.139205 2.807364 3.802318 2.599288 6 7 8 9 10 6 H 0.000000 7 C 2.795746 0.000000 8 C 3.868279 1.413061 0.000000 9 C 5.102853 2.565079 1.464473 0.000000 10 H 5.625365 3.383749 2.135453 1.097866 0.000000 11 H 5.853995 3.144941 2.054568 1.107705 1.739756 12 H 5.216067 2.756861 2.156363 1.091432 1.813908 13 H 4.072253 2.145247 1.092323 2.184973 2.461689 14 H 2.450957 1.089142 2.132897 3.473887 4.253965 15 H 3.270924 1.088719 2.137776 2.791008 3.754214 16 H 3.068931 2.327178 2.154928 2.860733 2.919074 17 H 3.871655 2.871268 3.223912 3.216744 3.615513 18 H 2.697742 2.809237 3.820534 4.366555 4.965802 19 H 3.174157 3.556764 4.081225 4.489226 4.698771 11 12 13 14 15 11 H 0.000000 12 H 1.783923 0.000000 13 H 2.555613 3.101521 0.000000 14 H 3.879341 3.794542 2.434812 0.000000 15 H 3.303006 2.577212 3.080682 1.827231 0.000000 16 H 3.862518 3.156370 2.378983 2.959514 3.032280 17 H 4.212222 2.606513 4.104942 3.820146 2.598744 18 H 5.248776 3.907124 4.609467 3.351007 2.467302 19 H 5.550775 4.164077 4.663058 4.194585 3.619685 16 17 18 19 16 H 0.000000 17 H 2.493482 0.000000 18 H 3.066608 1.780588 0.000000 19 H 2.447554 1.763333 1.774280 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077182 1.526910 -0.098836 2 6 0 -0.763286 0.071289 0.266984 3 6 0 -1.975151 -0.867910 0.308413 4 1 0 -1.697940 -1.888073 0.590520 5 1 0 -2.678274 -0.492416 1.058194 6 1 0 -2.483057 -0.895845 -0.659971 7 6 0 0.278281 -0.534961 -0.906909 8 6 0 1.314189 -0.674514 0.043965 9 6 0 2.386652 0.289528 0.299166 10 1 0 2.601996 0.393980 1.370626 11 1 0 3.301187 -0.177194 -0.116534 12 1 0 2.243650 1.257903 -0.183557 13 1 0 1.308687 -1.576426 0.660158 14 1 0 -0.175636 -1.457503 -1.266226 15 1 0 0.417903 0.220877 -1.677963 16 1 0 -0.297254 0.071212 1.264973 17 1 0 -0.194908 2.171926 -0.074423 18 1 0 -1.542763 1.596617 -1.085758 19 1 0 -1.784610 1.912891 0.643274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3694669 2.2002646 1.8461452 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.2326429695 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.39D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999576 0.026385 0.001929 0.012169 Ang= 3.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.168525611 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0103 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 0.000021395 -0.001623174 0.001298109 2 6 0.001398416 0.000213430 -0.002417292 3 6 -0.001511107 -0.000519491 0.000088245 4 1 -0.000028822 -0.000164184 0.000142614 5 1 0.000077532 -0.000791172 0.000001650 6 1 -0.000093481 0.000373907 -0.000345738 7 6 0.001356985 0.000436832 0.000698032 8 6 0.000668996 0.000870319 0.002205383 9 6 -0.002301905 -0.003832242 -0.000873586 10 1 0.000952689 0.000538158 -0.000845540 11 1 0.001104570 0.001073096 0.000089240 12 1 -0.000070133 0.001032729 0.000151588 13 1 0.000261692 -0.000221742 -0.000113363 14 1 -0.001223717 0.002139920 -0.000547326 15 1 -0.000055081 0.000248090 0.000432905 16 1 0.000181028 -0.000844692 0.000326060 17 1 -0.000684143 0.000815088 0.000008996 18 1 -0.000007298 0.000306225 0.000244821 19 1 -0.000047614 -0.000051100 -0.000544797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832242 RMS 0.001022515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003511554 RMS 0.000793372 Search for a local minimum. Step number 27 out of a maximum of 100 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 23 24 25 26 27 DE= 3.28D-04 DEPred=-1.55D-04 R=-2.12D+00 Trust test=-2.12D+00 RLast= 4.69D-01 DXMaxT set to 2.31D-01 ITU= -1 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00100 0.00250 0.00273 0.00307 0.01542 Eigenvalues --- 0.01984 0.02813 0.03829 0.04407 0.05054 Eigenvalues --- 0.05191 0.05341 0.05747 0.05804 0.06114 Eigenvalues --- 0.06633 0.06754 0.07464 0.10638 0.13033 Eigenvalues --- 0.13585 0.15152 0.15803 0.15969 0.16028 Eigenvalues --- 0.16059 0.16137 0.16205 0.16734 0.17032 Eigenvalues --- 0.17979 0.19574 0.20531 0.21656 0.28500 Eigenvalues --- 0.29368 0.30057 0.31132 0.31662 0.31929 Eigenvalues --- 0.32073 0.32139 0.32160 0.32178 0.32190 Eigenvalues --- 0.32262 0.32315 0.32689 0.33534 0.34430 Eigenvalues --- 0.34913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 RFO step: Lambda=-6.26097267D-04. EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34757 0.31337 0.14889 0.00000 0.19016 Iteration 1 RMS(Cart)= 0.07487474 RMS(Int)= 0.00149676 Iteration 2 RMS(Cart)= 0.00264038 RMS(Int)= 0.00003556 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00003553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89763 -0.00124 -0.00417 0.00340 -0.00077 2.89685 R2 2.06582 0.00076 0.00243 -0.00092 0.00151 2.06733 R3 2.06633 0.00017 0.00069 -0.00050 0.00019 2.06651 R4 2.07023 0.00022 0.00010 -0.00018 -0.00008 2.07015 R5 2.89839 -0.00073 -0.00496 -0.00139 -0.00635 2.89204 R6 3.17925 0.00231 0.02169 -0.01076 0.01092 3.19017 R7 2.08142 0.00038 0.00198 0.00117 0.00315 2.08457 R8 2.06764 0.00016 0.00082 -0.00000 0.00081 2.06846 R9 2.06798 0.00073 0.00195 -0.00076 0.00118 2.06916 R10 2.06708 0.00013 0.00046 -0.00011 0.00035 2.06743 R11 2.67030 -0.00039 -0.00271 0.00056 -0.00215 2.66815 R12 2.05818 -0.00085 -0.00136 -0.00082 -0.00218 2.05600 R13 2.05738 -0.00014 -0.00072 -0.00010 -0.00082 2.05656 R14 2.76745 0.00102 0.00877 -0.00082 0.00795 2.77540 R15 2.06419 -0.00005 -0.00067 -0.00010 -0.00077 2.06342 R16 2.07467 -0.00091 -0.00276 -0.00203 -0.00479 2.06988 R17 2.09326 0.00015 -0.00156 0.00074 -0.00082 2.09244 R18 2.06251 0.00019 0.00079 0.00069 0.00148 2.06399 A1 1.97097 -0.00077 -0.00743 0.00028 -0.00713 1.96384 A2 1.94230 -0.00044 -0.00347 -0.00104 -0.00447 1.93782 A3 1.88078 0.00097 0.00872 -0.00226 0.00646 1.88724 A4 1.90306 0.00022 -0.00431 0.00190 -0.00237 1.90069 A5 1.87355 0.00006 0.00291 0.00075 0.00364 1.87719 A6 1.89019 0.00001 0.00432 0.00039 0.00472 1.89492 A7 2.01086 0.00071 0.01528 -0.00078 0.01453 2.02539 A8 1.87796 -0.00099 -0.01274 -0.00397 -0.01666 1.86129 A9 1.87848 0.00024 -0.00369 -0.00517 -0.00874 1.86974 A10 1.86226 0.00091 0.00797 0.00489 0.01283 1.87509 A11 1.88577 -0.00095 -0.00497 -0.00558 -0.01059 1.87518 A12 1.95007 0.00011 -0.00201 0.01149 0.00949 1.95956 A13 1.95813 0.00019 0.00044 0.00108 0.00153 1.95966 A14 1.89237 0.00027 0.00362 0.00124 0.00486 1.89723 A15 1.93757 -0.00075 -0.00015 -0.00382 -0.00397 1.93360 A16 1.88185 -0.00023 -0.00271 0.00014 -0.00257 1.87927 A17 1.89873 0.00028 -0.00091 -0.00013 -0.00104 1.89769 A18 1.89335 0.00026 -0.00039 0.00164 0.00126 1.89461 A19 1.59071 -0.00351 -0.03186 -0.01196 -0.04377 1.54694 A20 1.85189 0.00296 0.01472 0.00733 0.02206 1.87395 A21 1.90010 0.00069 0.00439 0.00580 0.01011 1.91022 A22 2.03072 0.00020 0.00892 0.00508 0.01408 2.04480 A23 2.03882 0.00086 0.00096 -0.00139 -0.00035 2.03847 A24 1.99089 -0.00114 -0.00161 -0.00435 -0.00603 1.98487 A25 2.20076 -0.00096 -0.00565 -0.00226 -0.00791 2.19285 A26 2.04592 0.00027 0.00188 0.00108 0.00297 2.04889 A27 2.03635 0.00068 0.00377 0.00114 0.00491 2.04126 A28 1.95664 0.00101 0.00564 0.00691 0.01256 1.96920 A29 1.83574 -0.00128 -0.00458 -0.00262 -0.00723 1.82851 A30 1.99439 -0.00023 -0.00585 -0.00408 -0.00994 1.98445 A31 1.81770 0.00113 0.01784 0.00141 0.01925 1.83694 A32 1.95296 -0.00019 -0.00265 0.00154 -0.00109 1.95187 A33 1.89234 -0.00046 -0.00918 -0.00341 -0.01264 1.87970 D1 3.09738 -0.00008 0.02693 -0.00098 0.02595 3.12333 D2 -1.11142 0.00081 0.03735 0.00190 0.03925 -1.07217 D3 0.99266 0.00051 0.02612 0.01047 0.03664 1.02930 D4 -1.03875 -0.00068 0.01342 0.00093 0.01432 -1.02443 D5 1.03563 0.00020 0.02384 0.00382 0.02763 1.06326 D6 3.13971 -0.00010 0.01260 0.01238 0.02501 -3.11846 D7 1.03115 -0.00033 0.02210 -0.00059 0.02148 1.05263 D8 3.10553 0.00055 0.03252 0.00229 0.03478 3.14031 D9 -1.07358 0.00026 0.02128 0.01086 0.03217 -1.04141 D10 -3.12454 -0.00014 -0.03244 0.01018 -0.02227 3.13637 D11 -1.04818 -0.00014 -0.03317 0.01182 -0.02136 -1.06953 D12 1.03001 -0.00010 -0.03147 0.01233 -0.01915 1.01085 D13 1.07556 0.00004 -0.03155 0.01220 -0.01937 1.05619 D14 -3.13126 0.00005 -0.03228 0.01384 -0.01846 3.13347 D15 -1.05307 0.00008 -0.03058 0.01435 -0.01625 -1.06933 D16 -1.02381 -0.00007 -0.03088 -0.00107 -0.03192 -1.05573 D17 1.05256 -0.00007 -0.03160 0.00056 -0.03101 1.02155 D18 3.13074 -0.00003 -0.02991 0.00108 -0.02880 3.10194 D19 2.00203 -0.00021 0.06713 0.02194 0.08902 2.09105 D20 -2.22350 -0.00066 0.06804 0.02455 0.09251 -2.13099 D21 -0.07358 0.00013 0.07774 0.02701 0.10477 0.03119 D22 -2.11385 0.00060 0.08267 0.02158 0.10421 -2.00965 D23 -0.05620 0.00015 0.08358 0.02420 0.10770 0.05150 D24 2.09373 0.00093 0.09328 0.02666 0.11995 2.21368 D25 -0.05631 0.00006 0.08040 0.02414 0.10461 0.04830 D26 2.00135 -0.00039 0.08131 0.02676 0.10810 2.10944 D27 -2.13192 0.00039 0.09101 0.02922 0.12035 -2.01156 D28 -1.67352 0.00113 -0.01346 0.00042 -0.01309 -1.68661 D29 1.44867 0.00068 -0.01220 -0.00233 -0.01457 1.43410 D30 2.71367 -0.00040 -0.01470 -0.00250 -0.01718 2.69648 D31 -0.44733 -0.00085 -0.01343 -0.00524 -0.01866 -0.46599 D32 0.27898 0.00017 -0.02554 0.00012 -0.02540 0.25358 D33 -2.88202 -0.00028 -0.02428 -0.00262 -0.02687 -2.90889 D34 2.43504 -0.00062 -0.04255 0.01995 -0.02261 2.41243 D35 -1.88372 0.00047 -0.02145 0.02336 0.00189 -1.88182 D36 0.18949 -0.00107 -0.03875 0.01515 -0.02358 0.16591 D37 -0.68724 -0.00017 -0.04380 0.02268 -0.02112 -0.70836 D38 1.27718 0.00091 -0.02270 0.02609 0.00338 1.28056 D39 -2.93279 -0.00062 -0.04000 0.01788 -0.02209 -2.95489 Item Value Threshold Converged? Maximum Force 0.003512 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.206480 0.001800 NO RMS Displacement 0.075010 0.001200 NO Predicted change in Energy=-3.408098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384389 0.451334 -0.202300 2 6 0 -0.125390 0.263823 1.231191 3 6 0 0.865301 -0.352591 2.221493 4 1 0 0.440356 -0.453428 3.225165 5 1 0 1.133566 -1.354931 1.871824 6 1 0 1.776559 0.249518 2.284682 7 6 0 -0.526403 1.799424 1.806537 8 6 0 -1.852768 1.349323 1.984575 9 6 0 -2.957448 1.545107 1.036751 10 1 0 -3.584928 0.654227 0.925612 11 1 0 -3.608726 2.302241 1.514908 12 1 0 -2.641063 1.942337 0.069773 13 1 0 -2.075783 0.791170 2.896172 14 1 0 0.063369 1.974276 2.703931 15 1 0 -0.359107 2.535253 1.022362 16 1 0 -1.000941 -0.405208 1.179727 17 1 0 -0.374613 0.878299 -0.864430 18 1 0 1.271989 1.089771 -0.222775 19 1 0 0.653613 -0.533296 -0.599908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532949 0.000000 3 C 2.598528 1.530402 0.000000 4 H 3.545313 2.193273 1.094579 0.000000 5 H 2.850588 2.148428 1.094952 1.767704 0.000000 6 H 2.857263 2.174272 1.094038 1.778786 1.777117 7 C 2.585017 1.688166 2.596188 2.832397 3.565068 8 C 3.254793 2.174795 3.215670 3.169762 4.030371 9 C 3.728198 3.114490 4.429252 4.508699 5.083696 10 H 4.131444 3.494882 4.743155 4.766314 5.214999 11 H 4.724366 4.045897 5.250173 5.187847 5.999303 12 H 3.383855 3.239586 4.710751 5.019097 5.326086 13 H 3.970953 2.618070 3.226973 2.826343 3.994366 14 H 3.296754 2.265004 2.508017 2.511484 3.594626 15 H 2.528893 2.292953 3.358085 3.797855 4.252433 16 H 2.136072 1.103105 2.137966 2.502694 2.436614 17 H 1.093983 2.198027 3.546180 4.377495 3.840443 18 H 1.093551 2.179191 2.867097 3.867993 3.222277 19 H 1.095477 2.143634 2.835096 3.831846 2.648566 6 7 8 9 10 6 H 0.000000 7 C 2.816818 0.000000 8 C 3.804162 1.411925 0.000000 9 C 5.064257 2.562660 1.468679 0.000000 10 H 5.545845 3.382614 2.145912 1.095332 0.000000 11 H 5.814424 3.136653 2.052323 1.107271 1.750368 12 H 5.223681 2.740175 2.153960 1.092217 1.811786 13 H 3.938000 2.145800 1.091915 2.191620 2.485836 14 H 2.466897 1.087989 2.140004 3.476925 4.267905 15 H 3.373293 1.088285 2.136191 2.780643 3.735444 16 H 3.060081 2.340615 2.109922 2.766242 2.804277 17 H 3.865206 2.829413 3.244015 3.275692 3.682469 18 H 2.692203 2.802843 3.834562 4.436425 5.009803 19 H 3.192909 3.553167 4.062727 4.476402 4.658610 11 12 13 14 15 11 H 0.000000 12 H 1.776040 0.000000 13 H 2.557566 3.103749 0.000000 14 H 3.873709 3.775415 2.452073 0.000000 15 H 3.294985 2.542893 3.082202 1.822322 0.000000 16 H 3.774013 3.071314 2.352188 3.019585 3.013807 17 H 4.260088 2.672397 4.128401 3.758483 2.511120 18 H 5.320809 4.015523 4.585255 3.287661 2.510031 19 H 5.538976 4.175179 4.628865 4.189469 3.615709 16 17 18 19 16 H 0.000000 17 H 2.493643 0.000000 18 H 3.060749 1.779815 0.000000 19 H 2.433322 1.766301 1.777347 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130794 1.516321 -0.066554 2 6 0 -0.745649 0.068013 0.255939 3 6 0 -1.900160 -0.933897 0.329493 4 1 0 -1.556011 -1.947609 0.557647 5 1 0 -2.581611 -0.626250 1.129429 6 1 0 -2.456231 -0.955353 -0.612443 7 6 0 0.289613 -0.442754 -0.975831 8 6 0 1.286919 -0.661752 -0.000663 9 6 0 2.360373 0.276747 0.351382 10 1 0 2.534714 0.337316 1.431052 11 1 0 3.279916 -0.176390 -0.067137 12 1 0 2.243623 1.265659 -0.097350 13 1 0 1.249027 -1.601246 0.554488 14 1 0 -0.159040 -1.321953 -1.433477 15 1 0 0.456036 0.376717 -1.672348 16 1 0 -0.250871 0.075255 1.241830 17 1 0 -0.265499 2.185388 -0.086846 18 1 0 -1.650211 1.579723 -1.026783 19 1 0 -1.805655 1.872675 0.719350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2484136 2.2349310 1.8887481 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.8547019891 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.48D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999737 -0.021068 -0.001388 -0.008912 Ang= -2.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.168902370 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0103 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 0.000038876 -0.000832450 0.000199901 2 6 0.000232297 0.000417105 -0.000763671 3 6 0.000187151 0.000233372 0.000328059 4 1 -0.000027571 -0.000013153 -0.000010566 5 1 0.000002595 -0.000170189 -0.000075386 6 1 0.000108630 -0.000125904 0.000025354 7 6 -0.000023794 0.000189703 0.000200355 8 6 0.000095761 -0.000605750 0.000278575 9 6 -0.000170852 0.000093228 -0.000468404 10 1 0.000051043 -0.000071635 0.000002342 11 1 0.000098893 0.000116857 0.000043905 12 1 -0.000201510 0.000025080 0.000031890 13 1 0.000031701 0.000110672 0.000094323 14 1 -0.000097508 -0.000035734 0.000072189 15 1 -0.000012588 -0.000063708 -0.000070336 16 1 -0.000255829 0.000342659 0.000175165 17 1 -0.000146386 0.000227030 -0.000003511 18 1 0.000008736 0.000144445 0.000101204 19 1 0.000080354 0.000018372 -0.000161387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832450 RMS 0.000231986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440552 RMS 0.000140240 Search for a local minimum. Step number 28 out of a maximum of 100 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 23 24 25 26 27 28 DE= -3.77D-04 DEPred=-3.41D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 3.8901D-01 1.0559D+00 Trust test= 1.11D+00 RLast= 3.52D-01 DXMaxT set to 3.89D-01 ITU= 1 -1 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00096 0.00256 0.00278 0.00308 0.01579 Eigenvalues --- 0.02209 0.02852 0.04135 0.04384 0.05010 Eigenvalues --- 0.05335 0.05385 0.05724 0.05765 0.06154 Eigenvalues --- 0.06495 0.06807 0.07444 0.10373 0.12989 Eigenvalues --- 0.13554 0.15414 0.15755 0.15975 0.16048 Eigenvalues --- 0.16089 0.16148 0.16179 0.16618 0.17431 Eigenvalues --- 0.17906 0.18883 0.20969 0.21883 0.28584 Eigenvalues --- 0.29464 0.30428 0.31185 0.31632 0.31937 Eigenvalues --- 0.32039 0.32137 0.32165 0.32178 0.32196 Eigenvalues --- 0.32272 0.32278 0.32707 0.33693 0.34628 Eigenvalues --- 0.34942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 RFO step: Lambda=-1.87306970D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30126 0.00853 0.01802 -2.00000 1.03861 RFO-DIIS coefs: 1.63358 Iteration 1 RMS(Cart)= 0.01206158 RMS(Int)= 0.00010200 Iteration 2 RMS(Cart)= 0.00006234 RMS(Int)= 0.00009452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89685 -0.00019 -0.00569 0.00530 -0.00039 2.89646 R2 2.06733 0.00019 0.00194 -0.00150 0.00044 2.06777 R3 2.06651 0.00009 0.00072 -0.00053 0.00018 2.06670 R4 2.07015 0.00006 0.00044 -0.00034 0.00010 2.07025 R5 2.89204 0.00038 -0.00122 0.00204 0.00082 2.89286 R6 3.19017 -0.00010 0.02344 -0.02188 0.00156 3.19174 R7 2.08457 -0.00001 -0.00050 0.00049 -0.00001 2.08456 R8 2.06846 0.00000 0.00030 -0.00026 0.00004 2.06850 R9 2.06916 0.00018 0.00187 -0.00144 0.00043 2.06959 R10 2.06743 0.00002 0.00036 -0.00037 -0.00001 2.06743 R11 2.66815 0.00019 -0.00222 0.00292 0.00070 2.66885 R12 2.05600 0.00000 -0.00017 0.00018 0.00001 2.05601 R13 2.05656 0.00001 -0.00023 0.00010 -0.00013 2.05643 R14 2.77540 0.00044 0.00520 -0.00379 0.00141 2.77681 R15 2.06342 0.00002 -0.00017 0.00021 0.00004 2.06346 R16 2.06988 0.00003 -0.00029 0.00031 0.00002 2.06990 R17 2.09244 0.00004 -0.00044 0.00063 0.00019 2.09263 R18 2.06399 -0.00008 -0.00017 -0.00010 -0.00028 2.06371 A1 1.96384 -0.00017 -0.00426 0.00319 -0.00104 1.96280 A2 1.93782 -0.00021 -0.00073 -0.00095 -0.00165 1.93617 A3 1.88724 0.00034 0.00655 -0.00425 0.00230 1.88954 A4 1.90069 0.00006 -0.00379 0.00269 -0.00104 1.89966 A5 1.87719 0.00000 0.00089 0.00026 0.00115 1.87834 A6 1.89492 -0.00001 0.00155 -0.00111 0.00043 1.89535 A7 2.02539 -0.00016 0.00700 -0.00632 0.00074 2.02614 A8 1.86129 0.00030 -0.00178 0.00290 0.00115 1.86244 A9 1.86974 0.00004 0.00277 -0.00338 -0.00055 1.86919 A10 1.87509 0.00001 -0.00045 0.00235 0.00190 1.87699 A11 1.87518 0.00012 0.00171 -0.00096 0.00080 1.87598 A12 1.95956 -0.00034 -0.01019 0.00582 -0.00439 1.95517 A13 1.95966 -0.00005 -0.00034 0.00056 0.00022 1.95988 A14 1.89723 -0.00010 0.00070 -0.00092 -0.00021 1.89702 A15 1.93360 0.00023 0.00314 -0.00197 0.00117 1.93477 A16 1.87927 0.00002 -0.00176 0.00118 -0.00058 1.87869 A17 1.89769 -0.00004 -0.00027 0.00030 0.00003 1.89772 A18 1.89461 -0.00007 -0.00169 0.00097 -0.00071 1.89389 A19 1.54694 -0.00031 -0.00181 0.00054 -0.00126 1.54568 A20 1.87395 0.00015 -0.00016 -0.00051 -0.00065 1.87330 A21 1.91022 0.00002 -0.00281 0.00376 0.00094 1.91115 A22 2.04480 -0.00003 -0.00257 0.00207 -0.00049 2.04431 A23 2.03847 0.00011 0.00258 -0.00277 -0.00019 2.03829 A24 1.98487 0.00001 0.00288 -0.00174 0.00115 1.98602 A25 2.19285 0.00000 -0.00087 0.00100 0.00016 2.19301 A26 2.04889 -0.00007 -0.00020 -0.00004 -0.00022 2.04868 A27 2.04126 0.00007 0.00112 -0.00101 0.00013 2.04140 A28 1.96920 -0.00012 0.00020 -0.00011 0.00012 1.96932 A29 1.82851 -0.00019 -0.00418 0.00163 -0.00226 1.82625 A30 1.98445 0.00030 0.00098 0.00057 0.00186 1.98632 A31 1.83694 0.00014 0.00902 -0.00856 0.00042 1.83737 A32 1.95187 -0.00006 -0.00084 0.00068 -0.00008 1.95179 A33 1.87970 -0.00009 -0.00638 0.00541 -0.00038 1.87932 D1 3.12333 0.00010 0.00493 -0.00369 0.00124 3.12457 D2 -1.07217 0.00023 0.00747 -0.00251 0.00497 -1.06720 D3 1.02930 0.00002 -0.00396 0.00408 0.00015 1.02945 D4 -1.02443 -0.00010 -0.00341 0.00139 -0.00205 -1.02648 D5 1.06326 0.00003 -0.00087 0.00258 0.00169 1.06494 D6 -3.11846 -0.00018 -0.01230 0.00916 -0.00314 -3.12160 D7 1.05263 -0.00003 0.00212 -0.00317 -0.00106 1.05157 D8 3.14031 0.00011 0.00466 -0.00198 0.00268 -3.14020 D9 -1.04141 -0.00011 -0.00677 0.00460 -0.00215 -1.04355 D10 3.13637 0.00012 -0.01252 0.00683 -0.00568 3.13069 D11 -1.06953 0.00004 -0.01445 0.00804 -0.00641 -1.07594 D12 1.01085 0.00003 -0.01419 0.00747 -0.00672 1.00414 D13 1.05619 -0.00018 -0.01443 0.00539 -0.00903 1.04716 D14 3.13347 -0.00025 -0.01636 0.00660 -0.00976 3.12371 D15 -1.06933 -0.00026 -0.01610 0.00603 -0.01006 -1.07939 D16 -1.05573 0.00016 -0.00303 -0.00228 -0.00532 -1.06104 D17 1.02155 0.00008 -0.00496 -0.00108 -0.00604 1.01551 D18 3.10194 0.00007 -0.00470 -0.00164 -0.00635 3.09559 D19 2.09105 0.00007 -0.00704 0.02082 0.01378 2.10483 D20 -2.13099 -0.00005 -0.01038 0.02312 0.01274 -2.11825 D21 0.03119 0.00007 -0.00866 0.02298 0.01432 0.04551 D22 -2.00965 0.00006 0.00016 0.01632 0.01648 -1.99317 D23 0.05150 -0.00005 -0.00318 0.01863 0.01544 0.06694 D24 2.21368 0.00006 -0.00146 0.01848 0.01702 2.23069 D25 0.04830 0.00002 -0.00384 0.01996 0.01613 0.06443 D26 2.10944 -0.00010 -0.00718 0.02226 0.01509 2.12454 D27 -2.01156 0.00002 -0.00546 0.02212 0.01667 -1.99489 D28 -1.68661 0.00001 -0.01324 0.00533 -0.00791 -1.69452 D29 1.43410 0.00009 -0.00563 0.00249 -0.00315 1.43096 D30 2.69648 0.00001 -0.01174 0.00531 -0.00643 2.69006 D31 -0.46599 0.00009 -0.00413 0.00247 -0.00166 -0.46765 D32 0.25358 -0.00012 -0.01697 0.00941 -0.00755 0.24603 D33 -2.90889 -0.00004 -0.00936 0.00657 -0.00279 -2.91168 D34 2.41243 0.00007 -0.02384 0.03152 0.00764 2.42007 D35 -1.88182 0.00006 -0.01565 0.02227 0.00689 -1.87493 D36 0.16591 -0.00000 -0.02396 0.03015 0.00598 0.17190 D37 -0.70836 -0.00001 -0.03140 0.03434 0.00289 -0.70547 D38 1.28056 -0.00001 -0.02320 0.02509 0.00215 1.28271 D39 -2.95489 -0.00008 -0.03151 0.03297 0.00124 -2.95365 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.036177 0.001800 NO RMS Displacement 0.012064 0.001200 NO Predicted change in Energy=-6.622853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397541 0.451913 -0.204600 2 6 0 -0.122773 0.266646 1.225172 3 6 0 0.857805 -0.354496 2.223227 4 1 0 0.427032 -0.447995 3.225147 5 1 0 1.118714 -1.360862 1.878890 6 1 0 1.774684 0.238735 2.288966 7 6 0 -0.527002 1.803334 1.797789 8 6 0 -1.850456 1.346842 1.983952 9 6 0 -2.963797 1.542110 1.045046 10 1 0 -3.592918 0.651562 0.940612 11 1 0 -3.609246 2.299993 1.530103 12 1 0 -2.657775 1.939158 0.074829 13 1 0 -2.065077 0.787787 2.897036 14 1 0 0.066421 1.982499 2.691925 15 1 0 -0.367721 2.537786 1.010754 16 1 0 -1.001627 -0.397474 1.166940 17 1 0 -0.355469 0.883691 -0.870822 18 1 0 1.286955 1.088189 -0.217389 19 1 0 0.666680 -0.532769 -0.602285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532742 0.000000 3 C 2.599324 1.530837 0.000000 4 H 3.545965 2.193831 1.094600 0.000000 5 H 2.854326 2.148818 1.095178 1.767528 0.000000 6 H 2.856543 2.175494 1.094034 1.778819 1.776842 7 C 2.586635 1.688994 2.599022 2.831257 3.567505 8 C 3.262538 2.174272 3.207254 3.154197 4.019785 9 C 3.748165 3.119403 4.426044 4.495674 5.078331 10 H 4.156337 3.503005 4.739851 4.752697 5.208618 11 H 4.741196 4.047589 5.242258 5.168767 5.989751 12 H 3.409535 3.247587 4.715481 5.013884 5.329788 13 H 3.974600 2.615198 3.209683 2.800968 3.973643 14 H 3.292748 2.265239 2.511475 2.514293 3.598111 15 H 2.532504 2.294352 3.367091 3.801324 4.261761 16 H 2.135475 1.103101 2.138942 2.505959 2.435331 17 H 1.094215 2.197290 3.546586 4.377517 3.843455 18 H 1.093648 2.177899 2.867423 3.866572 3.228086 19 H 1.095531 2.145204 2.837574 3.835864 2.654488 6 7 8 9 10 6 H 0.000000 7 C 2.826125 0.000000 8 C 3.802969 1.412294 0.000000 9 C 5.069450 2.563754 1.469423 0.000000 10 H 5.549742 3.385436 2.146660 1.095343 0.000000 11 H 5.814753 3.133457 2.051297 1.107371 1.750740 12 H 5.238371 2.743580 2.155772 1.092070 1.811623 13 H 3.926190 2.146008 1.091937 2.192389 2.486052 14 H 2.474116 1.087993 2.140024 3.476834 4.269573 15 H 3.392545 1.088217 2.136345 2.780676 3.736932 16 H 3.061307 2.338118 2.104913 2.761695 2.804727 17 H 3.864942 2.827835 3.255646 3.302642 3.717022 18 H 2.690960 2.804071 3.841374 4.457430 5.034359 19 H 3.190959 3.555645 4.069095 4.494351 4.682664 11 12 13 14 15 11 H 0.000000 12 H 1.775760 0.000000 13 H 2.557290 3.105125 0.000000 14 H 3.867966 3.777871 2.452078 0.000000 15 H 3.291467 2.545320 3.082462 1.822954 0.000000 16 H 3.769336 3.065189 2.351383 3.021684 3.006989 17 H 4.284556 2.703493 4.138684 3.752137 2.505296 18 H 5.338069 4.046039 4.585412 3.279269 2.519449 19 H 5.554742 4.197726 4.631588 4.187923 3.619418 16 17 18 19 16 H 0.000000 17 H 2.492263 0.000000 18 H 3.059602 1.779424 0.000000 19 H 2.435510 1.767274 1.777748 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149778 1.512835 -0.058203 2 6 0 -0.746527 0.067451 0.254132 3 6 0 -1.888751 -0.949038 0.328563 4 1 0 -1.530797 -1.960852 0.543622 5 1 0 -2.565883 -0.657404 1.138412 6 1 0 -2.454711 -0.968143 -0.607511 7 6 0 0.293191 -0.424699 -0.982587 8 6 0 1.287420 -0.655470 -0.006458 9 6 0 2.364202 0.276320 0.356189 10 1 0 2.541197 0.321762 1.436181 11 1 0 3.280684 -0.175296 -0.070863 12 1 0 2.251144 1.271530 -0.079005 13 1 0 1.246992 -1.601304 0.537682 14 1 0 -0.152995 -1.298633 -1.452573 15 1 0 0.461240 0.404237 -1.667306 16 1 0 -0.245597 0.075679 1.236900 17 1 0 -0.291237 2.190862 -0.080405 18 1 0 -1.673125 1.574116 -1.016545 19 1 0 -1.825453 1.859056 0.731595 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2404518 2.2297990 1.8866351 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.7471330711 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.004259 -0.000381 -0.002530 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.168908625 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0104 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 0.000008967 -0.000144553 0.000067020 2 6 0.000003724 0.000347577 -0.000081556 3 6 -0.000000077 0.000031630 0.000020509 4 1 -0.000026344 0.000005989 -0.000009780 5 1 -0.000006191 -0.000028157 -0.000032735 6 1 0.000017139 0.000022111 -0.000001239 7 6 0.000005094 -0.000311286 0.000038885 8 6 0.000021971 -0.000053111 -0.000088698 9 6 -0.000031487 -0.000181761 -0.000013449 10 1 0.000077953 -0.000025128 -0.000010444 11 1 0.000061713 0.000098101 0.000006720 12 1 0.000002031 0.000052098 -0.000001736 13 1 0.000023834 0.000049872 0.000009348 14 1 0.000022992 -0.000010270 0.000008372 15 1 -0.000000759 0.000009180 -0.000053251 16 1 -0.000141066 -0.000012920 0.000101968 17 1 -0.000046689 0.000061276 0.000005619 18 1 0.000024199 0.000069139 0.000020884 19 1 -0.000017006 0.000020213 0.000013564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347577 RMS 0.000081066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418611 RMS 0.000069540 Search for a local minimum. Step number 29 out of a maximum of 100 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 23 24 25 26 27 28 29 DE= -6.26D-06 DEPred=-6.62D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 6.5424D-01 1.6642D-01 Trust test= 9.45D-01 RLast= 5.55D-02 DXMaxT set to 3.89D-01 ITU= 1 1 -1 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00125 0.00240 0.00279 0.00309 0.01582 Eigenvalues --- 0.02243 0.02727 0.04157 0.04286 0.04939 Eigenvalues --- 0.05311 0.05379 0.05723 0.05747 0.06087 Eigenvalues --- 0.06493 0.06794 0.07505 0.10411 0.12818 Eigenvalues --- 0.13673 0.14944 0.15605 0.15935 0.15987 Eigenvalues --- 0.16102 0.16173 0.16189 0.16545 0.16910 Eigenvalues --- 0.18072 0.18883 0.20984 0.21700 0.28578 Eigenvalues --- 0.29513 0.30515 0.31478 0.31764 0.31937 Eigenvalues --- 0.31981 0.32143 0.32166 0.32178 0.32225 Eigenvalues --- 0.32265 0.32361 0.32839 0.33740 0.34562 Eigenvalues --- 0.35190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 RFO step: Lambda=-3.32598198D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59274 0.31977 0.01675 -0.01918 -2.00000 RFO-DIIS coefs: 0.80697 1.28294 Iteration 1 RMS(Cart)= 0.00332815 RMS(Int)= 0.00007089 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00007078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89646 -0.00011 -0.00059 0.00045 -0.00014 2.89632 R2 2.06777 0.00005 0.00014 -0.00012 0.00003 2.06779 R3 2.06670 0.00006 0.00005 0.00007 0.00012 2.06681 R4 2.07025 -0.00003 0.00008 -0.00015 -0.00007 2.07018 R5 2.89286 -0.00004 -0.00008 0.00041 0.00033 2.89319 R6 3.19174 -0.00042 0.00149 -0.00278 -0.00129 3.19045 R7 2.08456 0.00011 -0.00021 0.00034 0.00012 2.08468 R8 2.06850 0.00000 -0.00001 -0.00002 -0.00003 2.06846 R9 2.06959 0.00003 0.00009 -0.00001 0.00008 2.06966 R10 2.06743 0.00003 0.00003 -0.00000 0.00003 2.06745 R11 2.66885 -0.00014 -0.00059 0.00082 0.00022 2.66907 R12 2.05601 0.00002 0.00007 0.00002 0.00009 2.05610 R13 2.05643 0.00004 -0.00002 0.00013 0.00011 2.05654 R14 2.77681 -0.00008 0.00020 -0.00061 -0.00041 2.77640 R15 2.06346 -0.00002 0.00004 -0.00005 -0.00001 2.06345 R16 2.06990 -0.00002 0.00032 -0.00008 0.00024 2.07014 R17 2.09263 0.00003 -0.00034 0.00038 0.00004 2.09267 R18 2.06371 0.00002 0.00001 -0.00005 -0.00005 2.06367 A1 1.96280 -0.00005 -0.00014 0.00026 0.00015 1.96295 A2 1.93617 -0.00003 0.00032 -0.00058 -0.00025 1.93593 A3 1.88954 0.00001 0.00013 0.00016 0.00029 1.88983 A4 1.89966 0.00001 -0.00016 -0.00012 -0.00024 1.89942 A5 1.87834 0.00003 -0.00021 0.00023 0.00003 1.87837 A6 1.89535 0.00003 -0.00002 0.00007 0.00003 1.89538 A7 2.02614 0.00001 0.00020 -0.00092 -0.00067 2.02546 A8 1.86244 -0.00004 -0.00012 0.00133 0.00123 1.86367 A9 1.86919 0.00005 0.00087 0.00011 0.00099 1.87018 A10 1.87699 0.00004 -0.00070 0.00023 -0.00045 1.87654 A11 1.87598 -0.00001 0.00023 -0.00050 -0.00027 1.87571 A12 1.95517 -0.00005 -0.00061 -0.00027 -0.00089 1.95428 A13 1.95988 -0.00003 -0.00025 0.00017 -0.00008 1.95980 A14 1.89702 -0.00003 -0.00001 -0.00040 -0.00042 1.89660 A15 1.93477 0.00000 0.00002 0.00010 0.00011 1.93488 A16 1.87869 0.00003 0.00009 0.00003 0.00013 1.87882 A17 1.89772 0.00002 0.00012 0.00007 0.00018 1.89791 A18 1.89389 0.00002 0.00004 0.00003 0.00007 1.89396 A19 1.54568 -0.00027 0.00113 0.00017 0.00130 1.54698 A20 1.87330 0.00012 -0.00040 0.00083 0.00043 1.87373 A21 1.91115 0.00002 -0.00052 -0.00000 -0.00052 1.91063 A22 2.04431 0.00009 -0.00063 0.00006 -0.00057 2.04374 A23 2.03829 0.00003 0.00009 -0.00014 -0.00005 2.03824 A24 1.98602 -0.00003 0.00036 -0.00055 -0.00018 1.98584 A25 2.19301 -0.00006 0.00033 0.00002 0.00036 2.19336 A26 2.04868 -0.00000 -0.00026 0.00000 -0.00025 2.04843 A27 2.04140 0.00006 -0.00012 -0.00001 -0.00012 2.04128 A28 1.96932 -0.00004 -0.00119 0.00030 -0.00086 1.96846 A29 1.82625 -0.00006 0.00117 -0.00091 0.00048 1.82673 A30 1.98632 0.00000 -0.00012 0.00032 0.00043 1.98674 A31 1.83737 0.00011 -0.00045 0.00038 -0.00010 1.83727 A32 1.95179 0.00003 -0.00047 0.00016 -0.00024 1.95154 A33 1.87932 -0.00003 0.00030 -0.00037 0.00038 1.87970 D1 3.12457 0.00002 0.00157 -0.00007 0.00151 3.12608 D2 -1.06720 0.00005 0.00077 0.00064 0.00141 -1.06578 D3 1.02945 -0.00000 0.00045 0.00109 0.00155 1.03099 D4 -1.02648 -0.00002 0.00160 -0.00046 0.00112 -1.02536 D5 1.06494 0.00000 0.00080 0.00024 0.00103 1.06597 D6 -3.12160 -0.00005 0.00048 0.00069 0.00116 -3.12044 D7 1.05157 0.00001 0.00182 -0.00062 0.00119 1.05276 D8 -3.14020 0.00003 0.00102 0.00008 0.00110 -3.13910 D9 -1.04355 -0.00002 0.00069 0.00053 0.00123 -1.04232 D10 3.13069 -0.00002 0.00018 0.00110 0.00128 3.13197 D11 -1.07594 -0.00003 0.00014 0.00098 0.00112 -1.07483 D12 1.00414 -0.00002 0.00019 0.00083 0.00101 1.00515 D13 1.04716 -0.00000 0.00065 -0.00019 0.00047 1.04763 D14 3.12371 -0.00001 0.00062 -0.00032 0.00030 3.12402 D15 -1.07939 -0.00001 0.00067 -0.00047 0.00020 -1.07919 D16 -1.06104 0.00004 0.00165 0.00027 0.00192 -1.05913 D17 1.01551 0.00003 0.00161 0.00015 0.00176 1.01726 D18 3.09559 0.00004 0.00166 -0.00000 0.00165 3.09724 D19 2.10483 -0.00004 -0.00543 0.00131 -0.00411 2.10072 D20 -2.11825 -0.00002 -0.00576 0.00154 -0.00421 -2.12246 D21 0.04551 0.00003 -0.00588 0.00139 -0.00448 0.04103 D22 -1.99317 -0.00003 -0.00558 0.00113 -0.00446 -1.99763 D23 0.06694 -0.00002 -0.00591 0.00137 -0.00456 0.06238 D24 2.23069 0.00003 -0.00603 0.00122 -0.00483 2.22587 D25 0.06443 -0.00005 -0.00609 0.00052 -0.00557 0.05886 D26 2.12454 -0.00003 -0.00643 0.00075 -0.00567 2.11887 D27 -1.99489 0.00001 -0.00654 0.00060 -0.00594 -2.00083 D28 -1.69452 0.00009 0.00077 0.00112 0.00189 -1.69263 D29 1.43096 0.00007 -0.00050 0.00147 0.00097 1.43193 D30 2.69006 0.00008 0.00070 0.00009 0.00079 2.69085 D31 -0.46765 0.00007 -0.00056 0.00044 -0.00013 -0.46778 D32 0.24603 -0.00003 0.00079 0.00119 0.00198 0.24801 D33 -2.91168 -0.00004 -0.00047 0.00153 0.00106 -2.91062 D34 2.42007 -0.00003 -0.00727 0.00228 -0.00502 2.41505 D35 -1.87493 0.00004 -0.00782 0.00235 -0.00527 -1.88020 D36 0.17190 -0.00003 -0.00562 0.00149 -0.00429 0.16761 D37 -0.70547 -0.00002 -0.00599 0.00193 -0.00410 -0.70957 D38 1.28271 0.00005 -0.00654 0.00200 -0.00435 1.27836 D39 -2.95365 -0.00002 -0.00434 0.00114 -0.00337 -2.95701 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010964 0.001800 NO RMS Displacement 0.003328 0.001200 NO Predicted change in Energy=-4.575837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394914 0.450624 -0.204310 2 6 0 -0.122845 0.266390 1.226442 3 6 0 0.860544 -0.353564 2.222736 4 1 0 0.431654 -0.447817 3.225372 5 1 0 1.121898 -1.359543 1.877475 6 1 0 1.776848 0.240766 2.286803 7 6 0 -0.527074 1.801966 1.800033 8 6 0 -1.851740 1.347647 1.983765 9 6 0 -2.962939 1.543621 1.042809 10 1 0 -3.589709 0.651682 0.934810 11 1 0 -3.611445 2.298710 1.528196 12 1 0 -2.655593 1.943362 0.074146 13 1 0 -2.068703 0.788918 2.896485 14 1 0 0.064523 1.980024 2.695654 15 1 0 -0.365334 2.537005 1.013967 16 1 0 -1.001641 -0.398188 1.171381 17 1 0 -0.358847 0.882874 -0.869397 18 1 0 1.284715 1.086426 -0.218789 19 1 0 0.662745 -0.534255 -0.602286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532667 0.000000 3 C 2.598861 1.531012 0.000000 4 H 3.545597 2.193919 1.094582 0.000000 5 H 2.852899 2.148694 1.095219 1.767628 0.000000 6 H 2.856470 2.175742 1.094050 1.778934 1.776935 7 C 2.587195 1.688314 2.598167 2.830596 3.566545 8 C 3.261867 2.175255 3.210562 3.158982 4.022772 9 C 3.745013 3.119483 4.428381 4.500296 5.080445 10 H 4.149124 3.500377 4.740677 4.756777 5.208923 11 H 4.740032 4.048668 5.245534 5.174018 5.992440 12 H 3.407550 3.248821 4.717577 5.017874 5.332037 13 H 3.974767 2.616953 3.215539 2.808819 3.979221 14 H 3.295150 2.265001 2.510564 2.511930 3.597243 15 H 2.532817 2.293391 3.364415 3.799298 4.259177 16 H 2.136204 1.103167 2.138941 2.505130 2.435609 17 H 1.094229 2.197337 3.546403 4.377529 3.842700 18 H 1.093710 2.177701 2.866101 3.865729 3.225460 19 H 1.095493 2.145328 2.837697 3.835602 2.653514 6 7 8 9 10 6 H 0.000000 7 C 2.825304 0.000000 8 C 3.805741 1.412411 0.000000 9 C 5.070555 2.563898 1.469207 0.000000 10 H 5.549474 3.384006 2.145975 1.095472 0.000000 11 H 5.817587 3.135920 2.051493 1.107394 1.750795 12 H 5.238437 2.743953 2.155853 1.092046 1.811561 13 H 3.931977 2.145948 1.091929 2.192110 2.486053 14 H 2.474718 1.088039 2.139802 3.476762 4.268311 15 H 3.388476 1.088275 2.136465 2.781222 3.735947 16 H 3.061442 2.336898 2.104893 2.762940 2.802907 17 H 3.864595 2.828230 3.253502 3.297637 3.707705 18 H 2.689856 2.805391 3.841462 4.454574 5.027902 19 H 3.191977 3.555944 4.068396 4.491045 4.674663 11 12 13 14 15 11 H 0.000000 12 H 1.776003 0.000000 13 H 2.555726 3.105283 0.000000 14 H 3.870047 3.777921 2.451473 0.000000 15 H 3.295216 2.545774 3.082393 1.822931 0.000000 16 H 3.769834 3.069583 2.350282 3.019272 3.007494 17 H 4.281639 2.699991 4.136943 3.754007 2.506641 18 H 5.337975 4.043042 4.586813 3.283499 2.519232 19 H 5.552778 4.196131 4.631737 4.189973 3.619649 16 17 18 19 16 H 0.000000 17 H 2.493808 0.000000 18 H 3.060078 1.779332 0.000000 19 H 2.436101 1.767272 1.777786 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146372 1.513612 -0.060270 2 6 0 -0.746599 0.067761 0.253997 3 6 0 -1.891972 -0.945415 0.328757 4 1 0 -1.537180 -1.957756 0.546468 5 1 0 -2.569197 -0.649889 1.137172 6 1 0 -2.456776 -0.964739 -0.608029 7 6 0 0.292368 -0.429920 -0.980208 8 6 0 1.288154 -0.656584 -0.004535 9 6 0 2.364232 0.277135 0.354343 10 1 0 2.538293 0.328850 1.434660 11 1 0 3.281849 -0.177161 -0.067458 12 1 0 2.252348 1.269887 -0.086667 13 1 0 1.248830 -1.600540 0.542921 14 1 0 -0.153495 -1.306214 -1.446194 15 1 0 0.459515 0.396062 -1.668800 16 1 0 -0.246087 0.074936 1.237061 17 1 0 -0.286197 2.189525 -0.084295 18 1 0 -1.670023 1.574518 -1.018540 19 1 0 -1.820748 1.862982 0.729200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2437937 2.2296699 1.8858862 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.7451876557 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001304 0.000065 0.000521 Ang= 0.16 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) = -236.168909132 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0104 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 -0.000040706 -0.000061408 0.000073629 2 6 0.000014922 0.000252779 0.000012184 3 6 -0.000051372 -0.000041362 -0.000012378 4 1 -0.000017922 0.000005421 -0.000002287 5 1 0.000003511 -0.000012891 -0.000003412 6 1 -0.000005880 0.000028827 -0.000009748 7 6 0.000071733 -0.000134875 0.000017450 8 6 0.000123040 -0.000057163 -0.000064842 9 6 -0.000105027 -0.000235921 -0.000075600 10 1 0.000042079 0.000040821 0.000001508 11 1 0.000069296 0.000066225 0.000006548 12 1 0.000027664 0.000051784 0.000008059 13 1 0.000007972 0.000034359 0.000017438 14 1 0.000005684 0.000006362 -0.000016450 15 1 -0.000020812 0.000014998 -0.000017773 16 1 -0.000061710 -0.000057600 0.000028093 17 1 -0.000050296 0.000047524 0.000001741 18 1 0.000001446 0.000045251 0.000021267 19 1 -0.000013624 0.000006871 0.000014571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252779 RMS 0.000064139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319359 RMS 0.000065855 Search for a local minimum. Step number 30 out of a maximum of 100 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 23 24 25 26 27 28 29 30 DE= -5.07D-07 DEPred=-4.58D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.96D-02 DXMaxT set to 3.89D-01 ITU= 0 1 1 -1 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00144 0.00276 0.00280 0.00311 0.01665 Eigenvalues --- 0.02261 0.02453 0.04190 0.04325 0.04772 Eigenvalues --- 0.05315 0.05352 0.05716 0.05745 0.06064 Eigenvalues --- 0.06548 0.06698 0.07523 0.10431 0.11672 Eigenvalues --- 0.13887 0.15258 0.15552 0.15844 0.15982 Eigenvalues --- 0.16078 0.16137 0.16337 0.16489 0.16686 Eigenvalues --- 0.17655 0.18217 0.19918 0.21329 0.28767 Eigenvalues --- 0.29511 0.30284 0.31479 0.31723 0.31881 Eigenvalues --- 0.31980 0.32066 0.32145 0.32180 0.32185 Eigenvalues --- 0.32253 0.32313 0.32865 0.33474 0.34623 Eigenvalues --- 0.35052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.38543705D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54041 -0.33772 -0.14308 -0.01617 -0.01796 RFO-DIIS coefs: -1.74532 0.71246 1.00738 Iteration 1 RMS(Cart)= 0.00064380 RMS(Int)= 0.00006110 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89632 -0.00013 0.00011 -0.00012 -0.00001 2.89631 R2 2.06779 0.00005 -0.00001 0.00006 0.00005 2.06784 R3 2.06681 0.00003 0.00005 0.00005 0.00010 2.06691 R4 2.07018 -0.00001 -0.00005 -0.00007 -0.00012 2.07006 R5 2.89319 -0.00006 0.00021 -0.00001 0.00020 2.89339 R6 3.19045 -0.00029 -0.00105 -0.00135 -0.00241 3.18805 R7 2.08468 0.00008 0.00015 0.00025 0.00040 2.08508 R8 2.06846 0.00000 -0.00001 0.00003 0.00002 2.06848 R9 2.06966 0.00001 0.00005 -0.00004 0.00001 2.06968 R10 2.06745 0.00001 0.00001 0.00002 0.00003 2.06748 R11 2.66907 -0.00014 0.00034 -0.00025 0.00009 2.66916 R12 2.05610 -0.00001 -0.00001 0.00009 0.00008 2.05618 R13 2.05654 0.00002 0.00005 0.00003 0.00009 2.05663 R14 2.77640 0.00000 -0.00014 -0.00000 -0.00014 2.77626 R15 2.06345 -0.00000 -0.00002 -0.00001 -0.00003 2.06342 R16 2.07014 -0.00006 -0.00006 -0.00002 -0.00008 2.07007 R17 2.09267 0.00001 0.00019 -0.00003 0.00016 2.09284 R18 2.06367 0.00002 -0.00003 0.00008 0.00006 2.06372 A1 1.96295 -0.00005 -0.00003 0.00001 -0.00001 1.96294 A2 1.93593 -0.00003 -0.00042 0.00004 -0.00037 1.93556 A3 1.88983 0.00000 0.00030 -0.00006 0.00024 1.89007 A4 1.89942 0.00002 -0.00017 -0.00009 -0.00024 1.89918 A5 1.87837 0.00003 0.00020 -0.00003 0.00018 1.87855 A6 1.89538 0.00003 0.00009 0.00015 0.00023 1.89561 A7 2.02546 0.00008 -0.00041 0.00019 -0.00018 2.02528 A8 1.86367 -0.00012 0.00066 -0.00013 0.00054 1.86421 A9 1.87018 0.00002 0.00008 -0.00020 -0.00012 1.87006 A10 1.87654 0.00005 0.00027 0.00004 0.00032 1.87686 A11 1.87571 -0.00005 -0.00034 -0.00025 -0.00061 1.87511 A12 1.95428 0.00002 -0.00031 0.00037 0.00005 1.95433 A13 1.95980 -0.00002 0.00010 -0.00024 -0.00014 1.95966 A14 1.89660 0.00001 -0.00019 0.00033 0.00015 1.89675 A15 1.93488 -0.00004 0.00005 -0.00018 -0.00014 1.93474 A16 1.87882 0.00001 -0.00003 0.00016 0.00013 1.87895 A17 1.89791 0.00002 0.00006 -0.00012 -0.00006 1.89785 A18 1.89396 0.00002 0.00001 0.00007 0.00008 1.89404 A19 1.54698 -0.00032 -0.00006 -0.00037 -0.00042 1.54656 A20 1.87373 0.00014 0.00052 0.00024 0.00076 1.87449 A21 1.91063 0.00006 0.00013 0.00025 0.00037 1.91100 A22 2.04374 0.00010 -0.00009 0.00005 -0.00003 2.04371 A23 2.03824 0.00003 -0.00006 -0.00024 -0.00030 2.03794 A24 1.98584 -0.00005 -0.00025 0.00008 -0.00017 1.98566 A25 2.19336 -0.00007 0.00001 -0.00001 0.00000 2.19336 A26 2.04843 0.00002 -0.00006 -0.00011 -0.00016 2.04827 A27 2.04128 0.00005 0.00003 0.00013 0.00016 2.04144 A28 1.96846 0.00003 0.00022 -0.00001 0.00024 1.96870 A29 1.82673 -0.00008 -0.00078 -0.00005 -0.00064 1.82609 A30 1.98674 -0.00004 0.00004 -0.00013 0.00011 1.98685 A31 1.83727 0.00006 0.00033 0.00027 0.00058 1.83785 A32 1.95154 0.00003 0.00004 0.00011 0.00020 1.95174 A33 1.87970 -0.00001 -0.00075 -0.00019 -0.00055 1.87915 D1 3.12608 0.00000 0.00016 -0.00021 -0.00004 3.12604 D2 -1.06578 0.00003 0.00078 -0.00013 0.00065 -1.06513 D3 1.03099 0.00000 0.00079 0.00014 0.00094 1.03193 D4 -1.02536 -0.00003 -0.00032 -0.00030 -0.00062 -1.02598 D5 1.06597 0.00000 0.00030 -0.00022 0.00007 1.06604 D6 -3.12044 -0.00003 0.00031 0.00005 0.00036 -3.12009 D7 1.05276 -0.00001 -0.00028 -0.00014 -0.00041 1.05235 D8 -3.13910 0.00002 0.00033 -0.00005 0.00028 -3.13882 D9 -1.04232 -0.00001 0.00034 0.00021 0.00056 -1.04176 D10 3.13197 -0.00004 0.00080 -0.00033 0.00047 3.13244 D11 -1.07483 -0.00003 0.00070 -0.00006 0.00064 -1.07419 D12 1.00515 -0.00002 0.00062 0.00012 0.00074 1.00590 D13 1.04763 0.00003 -0.00002 -0.00032 -0.00035 1.04728 D14 3.12402 0.00003 -0.00012 -0.00005 -0.00018 3.12384 D15 -1.07919 0.00004 -0.00020 0.00013 -0.00007 -1.07926 D16 -1.05913 0.00000 0.00040 -0.00065 -0.00025 -1.05937 D17 1.01726 0.00001 0.00030 -0.00038 -0.00008 1.01719 D18 3.09724 0.00001 0.00022 -0.00020 0.00003 3.09727 D19 2.10072 -0.00008 0.00053 -0.00031 0.00024 2.10095 D20 -2.12246 -0.00006 0.00050 -0.00035 0.00017 -2.12229 D21 0.04103 0.00000 0.00060 0.00006 0.00067 0.04169 D22 -1.99763 -0.00002 0.00067 -0.00012 0.00053 -1.99709 D23 0.06238 -0.00000 0.00064 -0.00016 0.00046 0.06285 D24 2.22587 0.00006 0.00074 0.00024 0.00096 2.22683 D25 0.05886 -0.00004 0.00021 -0.00019 0.00002 0.05888 D26 2.11887 -0.00002 0.00018 -0.00023 -0.00005 2.11882 D27 -2.00083 0.00004 0.00028 0.00017 0.00045 -2.00038 D28 -1.69263 0.00008 -0.00016 -0.00013 -0.00030 -1.69293 D29 1.43193 0.00007 0.00024 -0.00017 0.00005 1.43198 D30 2.69085 0.00007 -0.00072 -0.00022 -0.00093 2.68992 D31 -0.46778 0.00006 -0.00032 -0.00026 -0.00058 -0.46836 D32 0.24801 -0.00003 -0.00008 -0.00008 -0.00015 0.24786 D33 -2.91062 -0.00003 0.00032 -0.00012 0.00019 -2.91042 D34 2.41505 0.00000 0.00103 -0.00012 0.00088 2.41593 D35 -1.88020 0.00005 0.00096 0.00017 0.00131 -1.87889 D36 0.16761 -0.00003 0.00059 -0.00016 0.00029 0.16790 D37 -0.70957 0.00001 0.00065 -0.00008 0.00054 -0.70903 D38 1.27836 0.00005 0.00058 0.00021 0.00096 1.27933 D39 -2.95701 -0.00003 0.00020 -0.00011 -0.00006 -2.95707 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.002332 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-6.986707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394927 0.450754 -0.204305 2 6 0 -0.123011 0.267326 1.226479 3 6 0 0.860038 -0.353416 2.222781 4 1 0 0.430921 -0.447490 3.225348 5 1 0 1.121021 -1.359463 1.877414 6 1 0 1.776546 0.240603 2.287068 7 6 0 -0.526762 1.801763 1.799710 8 6 0 -1.851300 1.346943 1.983498 9 6 0 -2.962660 1.542904 1.042847 10 1 0 -3.589809 0.651249 0.935124 11 1 0 -3.610211 2.298720 1.528577 12 1 0 -2.655670 1.942842 0.074118 13 1 0 -2.067844 0.788120 2.896242 14 1 0 0.064634 1.980526 2.695377 15 1 0 -0.365673 2.537058 1.013687 16 1 0 -1.001986 -0.397378 1.171538 17 1 0 -0.358453 0.883557 -0.869509 18 1 0 1.284990 1.086283 -0.218583 19 1 0 0.662272 -0.534251 -0.602119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532661 0.000000 3 C 2.598801 1.531118 0.000000 4 H 3.545513 2.193919 1.094592 0.000000 5 H 2.852657 2.148900 1.095226 1.767727 0.000000 6 H 2.856567 2.175748 1.094065 1.778918 1.777003 7 C 2.586660 1.687041 2.597499 2.829972 3.565750 8 C 3.261161 2.173852 3.209335 3.157644 4.021265 9 C 3.744538 3.118401 4.427335 4.499041 5.079043 10 H 4.149291 3.500139 4.740101 4.755905 5.207955 11 H 4.739091 4.047022 5.243936 5.172180 5.990704 12 H 3.407343 3.248023 4.716965 5.017069 5.331087 13 H 3.973971 2.615666 3.213899 2.806932 3.977308 14 H 3.295065 2.264492 2.510637 2.512030 3.597296 15 H 2.532722 2.292564 3.364389 3.799149 4.259009 16 H 2.136267 1.103379 2.138733 2.504770 2.435370 17 H 1.094255 2.197348 3.546418 4.377516 3.842599 18 H 1.093761 2.177467 2.865933 3.865560 3.225176 19 H 1.095429 2.145452 2.837582 3.835434 2.653207 6 7 8 9 10 6 H 0.000000 7 C 2.824884 0.000000 8 C 3.804919 1.412459 0.000000 9 C 5.069926 2.563873 1.469131 0.000000 10 H 5.549248 3.384295 2.146041 1.095431 0.000000 11 H 5.816210 3.134986 2.051000 1.107481 1.751218 12 H 5.238254 2.744052 2.155885 1.092076 1.811674 13 H 3.930674 2.145877 1.091914 2.192138 2.486181 14 H 2.474811 1.088083 2.139860 3.476618 4.268539 15 H 3.388850 1.088320 2.136351 2.780923 3.735975 16 H 3.061318 2.335949 2.103157 2.761430 2.802203 17 H 3.864659 2.827748 3.253147 3.297535 3.708413 18 H 2.689812 2.804971 3.841018 4.454463 5.028316 19 H 3.192085 3.555214 4.067228 4.490057 4.674261 11 12 13 14 15 11 H 0.000000 12 H 1.775739 0.000000 13 H 2.555644 3.105368 0.000000 14 H 3.868740 3.777893 2.451456 0.000000 15 H 3.293774 2.545579 3.082237 1.822902 0.000000 16 H 3.768190 3.068490 2.348630 3.018971 3.006780 17 H 4.281055 2.699949 4.136666 3.753765 2.506101 18 H 5.337187 4.043287 4.586123 3.283307 2.519509 19 H 5.551549 4.195477 4.630413 4.189839 3.619452 16 17 18 19 16 H 0.000000 17 H 2.494153 0.000000 18 H 3.060056 1.779243 0.000000 19 H 2.436051 1.767358 1.777922 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146257 1.513607 -0.059793 2 6 0 -0.745942 0.067669 0.253353 3 6 0 -1.891359 -0.945563 0.328888 4 1 0 -1.536265 -1.957895 0.546196 5 1 0 -2.568132 -0.650152 1.137733 6 1 0 -2.456645 -0.964848 -0.607626 7 6 0 0.291869 -0.429381 -0.980339 8 6 0 1.287488 -0.656416 -0.004513 9 6 0 2.363789 0.276875 0.354500 10 1 0 2.538509 0.328020 1.434698 11 1 0 3.280784 -0.177610 -0.068675 12 1 0 2.252251 1.269822 -0.086232 13 1 0 1.247824 -1.600547 0.542588 14 1 0 -0.153604 -1.305549 -1.447038 15 1 0 0.459606 0.396750 -1.668679 16 1 0 -0.245150 0.074431 1.236515 17 1 0 -0.286176 2.189661 -0.084438 18 1 0 -1.670428 1.574577 -1.017833 19 1 0 -1.820103 1.862593 0.730209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2441345 2.2307458 1.8867278 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.7793922007 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000133 -0.000054 0.000006 Ang= -0.02 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) = -236.168909908 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0103 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 -0.000044910 0.000019453 0.000049454 2 6 0.000013389 0.000060766 0.000043051 3 6 -0.000050446 -0.000049704 -0.000017098 4 1 -0.000008466 -0.000001002 -0.000003605 5 1 0.000001867 0.000002077 0.000009060 6 1 -0.000010842 0.000022573 -0.000012183 7 6 0.000114310 0.000057896 0.000024218 8 6 0.000099514 -0.000094380 -0.000036726 9 6 -0.000131529 -0.000134144 -0.000076710 10 1 0.000019027 0.000053817 0.000007647 11 1 0.000048600 0.000009794 -0.000009027 12 1 0.000042283 0.000015020 0.000013859 13 1 -0.000013882 0.000026463 0.000019396 14 1 -0.000003053 -0.000003428 -0.000036565 15 1 -0.000013056 0.000009324 0.000006157 16 1 -0.000003884 -0.000025425 0.000000926 17 1 -0.000045780 0.000028201 0.000005624 18 1 -0.000010272 0.000013346 0.000010920 19 1 -0.000002868 -0.000010648 0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134144 RMS 0.000043983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273262 RMS 0.000051578 Search for a local minimum. Step number 31 out of a maximum of 100 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 23 24 25 26 27 28 29 30 31 DE= -7.76D-07 DEPred=-6.99D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.55D-03 DXMaxT set to 3.89D-01 ITU= 0 0 1 1 -1 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00136 0.00277 0.00293 0.00310 0.01680 Eigenvalues --- 0.01963 0.02318 0.04162 0.04371 0.04956 Eigenvalues --- 0.05284 0.05443 0.05701 0.05751 0.05850 Eigenvalues --- 0.06221 0.06660 0.07529 0.10533 0.12255 Eigenvalues --- 0.13872 0.14820 0.15349 0.15787 0.16030 Eigenvalues --- 0.16076 0.16145 0.16395 0.16411 0.16662 Eigenvalues --- 0.17948 0.18264 0.19735 0.21348 0.28640 Eigenvalues --- 0.29495 0.30233 0.31505 0.31816 0.31973 Eigenvalues --- 0.31984 0.32136 0.32145 0.32180 0.32193 Eigenvalues --- 0.32277 0.32662 0.33254 0.33883 0.34757 Eigenvalues --- 0.35781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.70476203D-06. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.51092 1.60567 -0.64448 -0.36321 -0.02768 RFO-DIIS coefs: 0.01183 -0.21151 0.11846 0.00000 Iteration 1 RMS(Cart)= 0.00268035 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89631 -0.00009 0.00049 -0.00056 -0.00007 2.89624 R2 2.06784 0.00004 -0.00021 0.00024 0.00004 2.06788 R3 2.06691 -0.00000 0.00000 0.00004 0.00004 2.06695 R4 2.07006 0.00001 -0.00014 0.00011 -0.00003 2.07003 R5 2.89339 -0.00005 0.00011 -0.00040 -0.00029 2.89311 R6 3.18805 -0.00012 -0.00120 0.00006 -0.00114 3.18691 R7 2.08508 0.00002 0.00026 -0.00000 0.00026 2.08534 R8 2.06848 0.00000 -0.00002 0.00003 0.00001 2.06849 R9 2.06968 -0.00000 -0.00002 0.00002 0.00000 2.06968 R10 2.06748 0.00000 -0.00000 0.00006 0.00006 2.06754 R11 2.66916 -0.00003 0.00088 -0.00112 -0.00024 2.66892 R12 2.05618 -0.00003 -0.00009 -0.00000 -0.00010 2.05608 R13 2.05663 0.00000 0.00014 -0.00007 0.00007 2.05669 R14 2.77626 0.00005 -0.00067 0.00081 0.00014 2.77640 R15 2.06342 0.00001 -0.00009 0.00003 -0.00006 2.06336 R16 2.07007 -0.00006 -0.00033 -0.00005 -0.00039 2.06968 R17 2.09284 -0.00003 0.00054 -0.00041 0.00013 2.09296 R18 2.06372 0.00001 -0.00004 0.00016 0.00012 2.06385 A1 1.96294 -0.00005 0.00028 -0.00058 -0.00031 1.96263 A2 1.93556 -0.00001 -0.00032 0.00021 -0.00011 1.93544 A3 1.89007 0.00001 -0.00005 0.00013 0.00008 1.89015 A4 1.89918 0.00002 0.00003 0.00002 0.00005 1.89923 A5 1.87855 0.00002 0.00009 0.00000 0.00010 1.87864 A6 1.89561 0.00001 -0.00001 0.00023 0.00022 1.89583 A7 2.02528 0.00009 -0.00078 0.00112 0.00034 2.02563 A8 1.86421 -0.00013 0.00092 -0.00124 -0.00032 1.86389 A9 1.87006 0.00000 -0.00002 -0.00007 -0.00010 1.86996 A10 1.87686 0.00006 0.00004 0.00005 0.00009 1.87695 A11 1.87511 -0.00005 -0.00051 -0.00004 -0.00056 1.87454 A12 1.95433 0.00003 0.00043 0.00018 0.00060 1.95493 A13 1.95966 -0.00001 0.00037 -0.00050 -0.00013 1.95953 A14 1.89675 0.00002 -0.00040 0.00058 0.00018 1.89692 A15 1.93474 -0.00004 0.00012 -0.00035 -0.00023 1.93451 A16 1.87895 -0.00000 -0.00011 0.00017 0.00005 1.87900 A17 1.89785 0.00002 -0.00000 -0.00003 -0.00003 1.89782 A18 1.89404 0.00001 0.00001 0.00016 0.00017 1.89422 A19 1.54656 -0.00027 0.00001 -0.00181 -0.00180 1.54476 A20 1.87449 0.00012 0.00091 0.00000 0.00091 1.87541 A21 1.91100 0.00005 -0.00030 0.00030 -0.00001 1.91099 A22 2.04371 0.00009 0.00027 0.00047 0.00074 2.04445 A23 2.03794 0.00003 0.00025 -0.00032 -0.00007 2.03787 A24 1.98566 -0.00005 -0.00084 0.00076 -0.00008 1.98558 A25 2.19336 -0.00007 -0.00032 -0.00021 -0.00054 2.19283 A26 2.04827 0.00004 0.00028 -0.00015 0.00013 2.04840 A27 2.04144 0.00003 0.00005 0.00036 0.00041 2.04185 A28 1.96870 0.00005 0.00119 -0.00020 0.00099 1.96968 A29 1.82609 -0.00003 -0.00164 0.00072 -0.00089 1.82520 A30 1.98685 -0.00007 -0.00013 -0.00055 -0.00065 1.98620 A31 1.83785 0.00002 0.00118 0.00008 0.00125 1.83910 A32 1.95174 0.00003 0.00042 0.00008 0.00050 1.95225 A33 1.87915 0.00001 -0.00133 -0.00001 -0.00129 1.87786 D1 3.12604 -0.00001 -0.00157 0.00114 -0.00042 3.12561 D2 -1.06513 0.00003 -0.00133 0.00101 -0.00033 -1.06546 D3 1.03193 -0.00000 -0.00036 0.00052 0.00015 1.03209 D4 -1.02598 -0.00002 -0.00158 0.00091 -0.00066 -1.02664 D5 1.06604 0.00001 -0.00134 0.00078 -0.00057 1.06547 D6 -3.12009 -0.00002 -0.00038 0.00029 -0.00008 -3.12017 D7 1.05235 -0.00001 -0.00182 0.00141 -0.00041 1.05194 D8 -3.13882 0.00003 -0.00159 0.00127 -0.00031 -3.13913 D9 -1.04176 -0.00001 -0.00062 0.00079 0.00017 -1.04159 D10 3.13244 -0.00003 0.00203 -0.00125 0.00078 3.13321 D11 -1.07419 -0.00003 0.00185 -0.00097 0.00088 -1.07330 D12 1.00590 -0.00002 0.00169 -0.00062 0.00107 1.00697 D13 1.04728 0.00003 0.00133 -0.00042 0.00090 1.04818 D14 3.12384 0.00004 0.00115 -0.00014 0.00101 3.12485 D15 -1.07926 0.00004 0.00099 0.00021 0.00119 -1.07807 D16 -1.05937 -0.00001 0.00109 -0.00064 0.00045 -1.05892 D17 1.01719 -0.00000 0.00091 -0.00036 0.00055 1.01774 D18 3.09727 0.00000 0.00075 -0.00001 0.00074 3.09801 D19 2.10095 -0.00009 -0.00037 -0.00126 -0.00162 2.09933 D20 -2.12229 -0.00007 0.00006 -0.00139 -0.00133 -2.12362 D21 0.04169 -0.00002 -0.00059 -0.00027 -0.00085 0.04084 D22 -1.99709 -0.00002 -0.00072 -0.00062 -0.00135 -1.99844 D23 0.06285 -0.00000 -0.00030 -0.00075 -0.00105 0.06179 D24 2.22683 0.00005 -0.00095 0.00038 -0.00058 2.22625 D25 0.05888 -0.00003 -0.00111 -0.00053 -0.00164 0.05724 D26 2.11882 -0.00001 -0.00068 -0.00066 -0.00134 2.11748 D27 -2.00038 0.00004 -0.00133 0.00047 -0.00087 -2.00125 D28 -1.69293 0.00006 0.00145 -0.00022 0.00123 -1.69169 D29 1.43198 0.00006 0.00220 -0.00023 0.00197 1.43395 D30 2.68992 0.00006 0.00037 0.00068 0.00105 2.69096 D31 -0.46836 0.00006 0.00112 0.00067 0.00178 -0.46658 D32 0.24786 -0.00002 0.00115 -0.00090 0.00025 0.24811 D33 -2.91042 -0.00002 0.00190 -0.00091 0.00099 -2.90943 D34 2.41593 0.00001 0.00394 0.00046 0.00440 2.42033 D35 -1.87889 0.00003 0.00495 0.00086 0.00583 -1.87306 D36 0.16790 -0.00001 0.00238 0.00102 0.00338 0.17127 D37 -0.70903 0.00001 0.00320 0.00047 0.00366 -0.70537 D38 1.27933 0.00004 0.00420 0.00088 0.00510 1.28443 D39 -2.95707 -0.00001 0.00163 0.00103 0.00264 -2.95442 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009581 0.001800 NO RMS Displacement 0.002682 0.001200 NO Predicted change in Energy=-1.261846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392278 0.451908 -0.203807 2 6 0 -0.123782 0.267974 1.227553 3 6 0 0.859987 -0.353348 2.222548 4 1 0 0.431475 -0.448275 3.225301 5 1 0 1.121111 -1.359042 1.876261 6 1 0 1.776244 0.241129 2.286731 7 6 0 -0.526248 1.801905 1.801273 8 6 0 -1.850405 1.345821 1.983691 9 6 0 -2.960499 1.540817 1.041229 10 1 0 -3.589871 0.650770 0.935270 11 1 0 -3.605606 2.300827 1.523809 12 1 0 -2.651177 1.937773 0.071941 13 1 0 -2.067685 0.787613 2.896600 14 1 0 0.064901 1.980748 2.697025 15 1 0 -0.365143 2.537373 1.015366 16 1 0 -1.002722 -0.397070 1.173441 17 1 0 -0.362254 0.884811 -0.867670 18 1 0 1.282094 1.087802 -0.218941 19 1 0 0.659271 -0.532886 -0.602330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532626 0.000000 3 C 2.598921 1.530966 0.000000 4 H 3.545512 2.193700 1.094599 0.000000 5 H 2.852617 2.148898 1.095226 1.767768 0.000000 6 H 2.857021 2.175472 1.094097 1.778931 1.777141 7 C 2.585832 1.686439 2.596967 2.829912 3.565249 8 C 3.257892 2.171342 3.207874 3.157112 4.019668 9 C 3.738576 3.114773 4.424872 4.498016 5.076022 10 H 4.146632 3.499391 4.739892 4.756403 5.207510 11 H 4.731410 4.042692 5.241603 5.172104 5.988382 12 H 3.398007 3.242128 4.711966 5.013945 5.324914 13 H 3.971982 2.614288 3.213627 2.807359 3.977139 14 H 3.295353 2.264628 2.511034 2.512689 3.597697 15 H 2.531646 2.292040 3.363704 3.799014 4.258185 16 H 2.136259 1.103516 2.138276 2.503932 2.435162 17 H 1.094275 2.197116 3.546317 4.377161 3.842448 18 H 1.093783 2.177372 2.866349 3.865992 3.225342 19 H 1.095411 2.145465 2.837685 3.835337 2.653157 6 7 8 9 10 6 H 0.000000 7 C 2.823679 0.000000 8 C 3.803257 1.412332 0.000000 9 C 5.067267 2.563476 1.469206 0.000000 10 H 5.548823 3.385388 2.146630 1.095225 0.000000 11 H 5.812806 3.131829 2.050428 1.107548 1.751945 12 H 5.233159 2.743059 2.155558 1.092141 1.811865 13 H 3.930187 2.145824 1.091884 2.192450 2.486482 14 H 2.474532 1.088032 2.140181 3.476815 4.269657 15 H 3.387424 1.088356 2.136224 2.780228 3.736918 16 H 3.060942 2.335956 2.100652 2.757857 2.801434 17 H 3.864938 2.826872 3.249213 3.290154 3.704440 18 H 2.690619 2.803802 3.838061 4.448915 5.025857 19 H 3.192711 3.554435 4.063929 4.483778 4.671238 11 12 13 14 15 11 H 0.000000 12 H 1.775011 0.000000 13 H 2.557259 3.105162 0.000000 14 H 3.866717 3.777564 2.451800 0.000000 15 H 3.288627 2.544705 3.082102 1.822840 0.000000 16 H 3.765157 3.063037 2.346678 3.019129 3.007066 17 H 4.271253 2.689008 4.133723 3.753743 2.505352 18 H 5.328998 4.034561 4.584510 3.283560 2.517570 19 H 5.544328 4.185434 4.628447 4.190151 3.618404 16 17 18 19 16 H 0.000000 17 H 2.493902 0.000000 18 H 3.060058 1.779308 0.000000 19 H 2.435986 1.767423 1.778068 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141734 1.514432 -0.060849 2 6 0 -0.744792 0.067752 0.252992 3 6 0 -1.892168 -0.942940 0.329745 4 1 0 -1.539017 -1.955691 0.548299 5 1 0 -2.568512 -0.645248 1.138113 6 1 0 -2.457167 -0.962249 -0.606979 7 6 0 0.290971 -0.431845 -0.980569 8 6 0 1.285571 -0.657842 -0.003646 9 6 0 2.361313 0.276387 0.354910 10 1 0 2.538939 0.326487 1.434473 11 1 0 3.277381 -0.175987 -0.072688 12 1 0 2.247352 1.269542 -0.084896 13 1 0 1.245924 -1.601645 0.543961 14 1 0 -0.155215 -1.308000 -1.446492 15 1 0 0.459546 0.393462 -1.669749 16 1 0 -0.244042 0.073921 1.236332 17 1 0 -0.279860 2.188219 -0.085792 18 1 0 -1.665588 1.576065 -1.019045 19 1 0 -1.814714 1.865455 0.728965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2424974 2.2343608 1.8893978 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.8547991673 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000458 0.000004 0.000534 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -236.168911354 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0103 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 -0.000048942 -0.000029920 0.000024140 2 6 0.000001095 0.000034868 -0.000008164 3 6 0.000042945 -0.000046730 0.000054840 4 1 0.000000540 -0.000000467 -0.000004540 5 1 0.000003067 0.000012681 0.000009243 6 1 -0.000012175 -0.000017251 -0.000006552 7 6 0.000134278 0.000185580 -0.000017665 8 6 0.000016840 -0.000171579 -0.000009551 9 6 -0.000078265 0.000134297 -0.000043341 10 1 -0.000011895 0.000006618 0.000013478 11 1 -0.000001663 -0.000059456 -0.000018898 12 1 0.000012909 -0.000043772 0.000001368 13 1 -0.000024357 0.000007544 0.000021543 14 1 -0.000018642 -0.000020881 0.000001493 15 1 0.000003060 -0.000009620 0.000025047 16 1 0.000010735 0.000006571 -0.000013838 17 1 -0.000015580 0.000021086 -0.000010812 18 1 -0.000020751 -0.000009295 0.000001679 19 1 0.000006801 -0.000000272 -0.000019468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185580 RMS 0.000048244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144330 RMS 0.000030783 Search for a local minimum. Step number 32 out of a maximum of 100 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 23 24 25 26 27 28 29 30 31 32 DE= -1.45D-06 DEPred=-1.26D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 6.5424D-01 3.7646D-02 Trust test= 1.15D+00 RLast= 1.25D-02 DXMaxT set to 3.89D-01 ITU= 1 0 0 1 1 -1 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00121 0.00264 0.00292 0.00319 0.01735 Eigenvalues --- 0.01855 0.02338 0.04190 0.04234 0.04914 Eigenvalues --- 0.05250 0.05359 0.05730 0.05746 0.06120 Eigenvalues --- 0.06198 0.06932 0.07579 0.10523 0.12411 Eigenvalues --- 0.13168 0.13947 0.15218 0.15777 0.16010 Eigenvalues --- 0.16113 0.16232 0.16337 0.16423 0.16630 Eigenvalues --- 0.17145 0.18122 0.19762 0.21313 0.28695 Eigenvalues --- 0.29320 0.30232 0.31591 0.31798 0.31966 Eigenvalues --- 0.32005 0.32139 0.32169 0.32179 0.32247 Eigenvalues --- 0.32286 0.32550 0.33158 0.34126 0.34666 Eigenvalues --- 0.39421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.37004504D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97853 -0.79412 0.64972 -0.78701 -0.06247 RFO-DIIS coefs: 0.01113 -0.00525 0.00946 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00457081 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89624 -0.00002 -0.00026 0.00014 -0.00012 2.89612 R2 2.06788 0.00003 0.00009 -0.00003 0.00006 2.06794 R3 2.06695 -0.00002 0.00017 -0.00016 0.00001 2.06696 R4 2.07003 0.00001 -0.00010 0.00004 -0.00006 2.06997 R5 2.89311 0.00008 0.00013 0.00015 0.00027 2.89338 R6 3.18691 0.00001 -0.00240 0.00129 -0.00111 3.18580 R7 2.08534 -0.00001 0.00038 -0.00016 0.00022 2.08556 R8 2.06849 -0.00000 -0.00002 -0.00001 -0.00003 2.06847 R9 2.06968 -0.00001 0.00010 -0.00009 0.00000 2.06968 R10 2.06754 -0.00002 0.00009 -0.00010 -0.00001 2.06753 R11 2.66892 0.00012 -0.00001 0.00036 0.00036 2.66928 R12 2.05608 -0.00001 0.00001 -0.00008 -0.00007 2.05601 R13 2.05669 -0.00002 0.00017 -0.00016 0.00002 2.05671 R14 2.77640 0.00009 -0.00019 0.00034 0.00015 2.77655 R15 2.06336 0.00002 -0.00006 0.00006 -0.00000 2.06336 R16 2.06968 0.00000 -0.00015 0.00004 -0.00010 2.06957 R17 2.09296 -0.00005 0.00021 -0.00023 -0.00002 2.09294 R18 2.06385 -0.00001 0.00006 -0.00006 0.00000 2.06385 A1 1.96263 -0.00001 -0.00020 0.00018 -0.00002 1.96261 A2 1.93544 -0.00001 -0.00042 0.00017 -0.00025 1.93519 A3 1.89015 0.00003 0.00048 -0.00002 0.00045 1.89060 A4 1.89923 -0.00000 -0.00026 0.00007 -0.00019 1.89903 A5 1.87864 -0.00001 0.00018 -0.00021 -0.00003 1.87861 A6 1.89583 -0.00001 0.00027 -0.00022 0.00005 1.89588 A7 2.02563 0.00004 -0.00032 0.00041 0.00008 2.02571 A8 1.86389 -0.00003 0.00105 -0.00025 0.00080 1.86469 A9 1.86996 -0.00002 0.00080 -0.00081 -0.00001 1.86995 A10 1.87695 0.00002 -0.00028 0.00017 -0.00012 1.87683 A11 1.87454 -0.00001 -0.00073 -0.00019 -0.00092 1.87363 A12 1.95493 0.00000 -0.00055 0.00074 0.00019 1.95512 A13 1.95953 -0.00000 -0.00022 0.00011 -0.00011 1.95943 A14 1.89692 0.00001 -0.00020 0.00015 -0.00006 1.89686 A15 1.93451 0.00000 -0.00003 -0.00010 -0.00013 1.93438 A16 1.87900 -0.00000 0.00016 -0.00006 0.00010 1.87910 A17 1.89782 0.00000 0.00013 -0.00003 0.00010 1.89792 A18 1.89422 -0.00001 0.00018 -0.00007 0.00011 1.89433 A19 1.54476 -0.00014 -0.00032 -0.00057 -0.00089 1.54387 A20 1.87541 0.00004 0.00111 -0.00002 0.00109 1.87650 A21 1.91099 0.00004 -0.00047 0.00038 -0.00008 1.91090 A22 2.04445 0.00003 0.00001 -0.00015 -0.00014 2.04432 A23 2.03787 0.00002 -0.00013 0.00026 0.00013 2.03800 A24 1.98558 -0.00002 -0.00012 0.00000 -0.00011 1.98547 A25 2.19283 -0.00001 -0.00014 0.00000 -0.00014 2.19269 A26 2.04840 0.00002 -0.00016 0.00022 0.00007 2.04847 A27 2.04185 -0.00001 0.00030 -0.00022 0.00008 2.04193 A28 1.96968 -0.00001 0.00020 -0.00006 0.00014 1.96983 A29 1.82520 0.00004 -0.00070 0.00049 -0.00021 1.82499 A30 1.98620 -0.00001 -0.00004 -0.00012 -0.00016 1.98604 A31 1.83910 -0.00003 0.00116 -0.00074 0.00043 1.83953 A32 1.95225 -0.00000 0.00035 -0.00023 0.00011 1.95236 A33 1.87786 0.00002 -0.00103 0.00071 -0.00032 1.87754 D1 3.12561 -0.00000 0.00057 -0.00013 0.00044 3.12606 D2 -1.06546 0.00003 0.00077 0.00016 0.00094 -1.06452 D3 1.03209 0.00000 0.00111 0.00047 0.00158 1.03367 D4 -1.02664 -0.00001 -0.00021 0.00022 0.00000 -1.02664 D5 1.06547 0.00001 -0.00001 0.00050 0.00049 1.06596 D6 -3.12017 -0.00001 0.00033 0.00081 0.00113 -3.11903 D7 1.05194 -0.00001 0.00016 0.00004 0.00020 1.05214 D8 -3.13913 0.00002 0.00036 0.00033 0.00069 -3.13844 D9 -1.04159 -0.00001 0.00070 0.00063 0.00133 -1.04025 D10 3.13321 0.00000 0.00191 -0.00019 0.00171 3.13493 D11 -1.07330 0.00000 0.00184 -0.00011 0.00173 -1.07157 D12 1.00697 -0.00000 0.00192 -0.00016 0.00176 1.00872 D13 1.04818 0.00000 0.00098 -0.00026 0.00072 1.04890 D14 3.12485 0.00000 0.00091 -0.00017 0.00074 3.12559 D15 -1.07807 -0.00000 0.00099 -0.00023 0.00076 -1.07730 D16 -1.05892 -0.00001 0.00219 -0.00112 0.00107 -1.05786 D17 1.01774 -0.00000 0.00212 -0.00104 0.00109 1.01883 D18 3.09801 -0.00001 0.00220 -0.00109 0.00111 3.09912 D19 2.09933 -0.00005 -0.00559 -0.00055 -0.00614 2.09319 D20 -2.12362 -0.00006 -0.00554 -0.00090 -0.00644 -2.13006 D21 0.04084 -0.00002 -0.00526 -0.00067 -0.00593 0.03491 D22 -1.99844 -0.00001 -0.00553 -0.00011 -0.00563 -2.00408 D23 0.06179 -0.00001 -0.00547 -0.00046 -0.00593 0.05586 D24 2.22625 0.00002 -0.00519 -0.00023 -0.00542 2.22083 D25 0.05724 -0.00001 -0.00690 0.00018 -0.00672 0.05052 D26 2.11748 -0.00001 -0.00685 -0.00017 -0.00702 2.11046 D27 -2.00125 0.00002 -0.00656 0.00006 -0.00651 -2.00775 D28 -1.69169 0.00000 0.00227 -0.00060 0.00168 -1.69001 D29 1.43395 0.00002 0.00266 -0.00027 0.00240 1.43635 D30 2.69096 0.00003 0.00118 -0.00025 0.00094 2.69190 D31 -0.46658 0.00004 0.00157 0.00008 0.00165 -0.46492 D32 0.24811 -0.00002 0.00156 -0.00042 0.00114 0.24924 D33 -2.90943 -0.00001 0.00194 -0.00009 0.00185 -2.90758 D34 2.42033 0.00001 0.00081 0.00047 0.00128 2.42161 D35 -1.87306 -0.00001 0.00187 -0.00015 0.00173 -1.87133 D36 0.17127 0.00004 0.00017 0.00096 0.00113 0.17240 D37 -0.70537 0.00000 0.00043 0.00013 0.00056 -0.70481 D38 1.28443 -0.00002 0.00149 -0.00048 0.00101 1.28544 D39 -2.95442 0.00002 -0.00021 0.00063 0.00041 -2.95401 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.013730 0.001800 NO RMS Displacement 0.004572 0.001200 NO Predicted change in Energy=-6.632039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387158 0.451653 -0.203141 2 6 0 -0.124121 0.268235 1.229931 3 6 0 0.863029 -0.352594 2.222105 4 1 0 0.437086 -0.448673 3.225827 5 1 0 1.124494 -1.357718 1.874420 6 1 0 1.778634 0.243086 2.284297 7 6 0 -0.525883 1.801179 1.805059 8 6 0 -1.850846 1.345212 1.983342 9 6 0 -2.957965 1.540756 1.037377 10 1 0 -3.588014 0.651424 0.930027 11 1 0 -3.603312 2.302122 1.517474 12 1 0 -2.645173 1.936878 0.068862 13 1 0 -2.071232 0.787389 2.895739 14 1 0 0.062720 1.978779 2.702689 15 1 0 -0.362297 2.537649 1.020592 16 1 0 -1.002518 -0.397978 1.179108 17 1 0 -0.369520 0.884604 -0.864578 18 1 0 1.276820 1.087696 -0.221203 19 1 0 0.652908 -0.533049 -0.602635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532561 0.000000 3 C 2.599054 1.531112 0.000000 4 H 3.545546 2.193743 1.094585 0.000000 5 H 2.851973 2.148983 1.095228 1.767822 0.000000 6 H 2.857805 2.175498 1.094090 1.778977 1.777209 7 C 2.586064 1.685854 2.596486 2.829792 3.564714 8 C 3.253893 2.170044 3.210089 3.161712 4.021237 9 C 3.730265 3.112405 4.425874 4.502612 5.076246 10 H 4.138353 3.497904 4.742289 4.762598 5.209247 11 H 4.723198 4.040315 5.243303 5.177852 5.989490 12 H 3.387464 3.238543 4.710162 5.015736 5.322105 13 H 3.969818 2.614513 3.219198 2.815753 3.982115 14 H 3.298670 2.264926 2.511326 2.511244 3.598001 15 H 2.531912 2.291460 3.361333 3.797392 4.255990 16 H 2.136278 1.103632 2.137795 2.502815 2.434900 17 H 1.094307 2.197066 3.546470 4.377174 3.842161 18 H 1.093789 2.177140 2.866254 3.866212 3.224111 19 H 1.095380 2.145723 2.838286 3.835468 2.652974 6 7 8 9 10 6 H 0.000000 7 C 2.822786 0.000000 8 C 3.805046 1.412522 0.000000 9 C 5.066964 2.563627 1.469286 0.000000 10 H 5.549927 3.385892 2.146757 1.095170 0.000000 11 H 5.813173 3.131169 2.050328 1.107539 1.752179 12 H 5.229451 2.743025 2.155518 1.092141 1.811890 13 H 3.935936 2.146033 1.091881 2.192571 2.486591 14 H 2.476296 1.087996 2.140235 3.477021 4.269902 15 H 3.383127 1.088364 2.136486 2.780571 3.737820 16 H 3.060589 2.335655 2.098848 2.757273 2.801442 17 H 3.865427 2.826928 3.243014 3.278417 3.692382 18 H 2.691229 2.804377 3.835183 4.441024 5.018194 19 H 3.194373 3.554597 4.060041 4.475346 4.662344 11 12 13 14 15 11 H 0.000000 12 H 1.774798 0.000000 13 H 2.557596 3.105152 0.000000 14 H 3.866404 3.777763 2.451619 0.000000 15 H 3.287331 2.545239 3.082214 1.822752 0.000000 16 H 3.764194 3.063090 2.343942 3.017450 3.008806 17 H 4.259218 2.675293 4.128590 3.756254 2.507284 18 H 5.321044 4.023342 4.584208 3.288953 2.516172 19 H 5.536106 4.174781 4.626350 4.193182 3.618659 16 17 18 19 16 H 0.000000 17 H 2.494465 0.000000 18 H 3.059980 1.779217 0.000000 19 H 2.435834 1.767404 1.778081 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133789 1.516241 -0.063874 2 6 0 -0.744212 0.068155 0.252388 3 6 0 -1.896712 -0.936791 0.330672 4 1 0 -1.548677 -1.950555 0.552644 5 1 0 -2.572575 -0.633364 1.137310 6 1 0 -2.460513 -0.956030 -0.606766 7 6 0 0.289558 -0.439465 -0.978767 8 6 0 1.284250 -0.660197 -0.000461 9 6 0 2.359574 0.276417 0.353423 10 1 0 2.538060 0.331258 1.432558 11 1 0 3.275477 -0.176945 -0.073455 12 1 0 2.244428 1.267544 -0.090627 13 1 0 1.245361 -1.601532 0.551429 14 1 0 -0.156763 -1.318194 -1.439601 15 1 0 0.458304 0.381726 -1.672818 16 1 0 -0.244573 0.073262 1.236430 17 1 0 -0.268432 2.185546 -0.090237 18 1 0 -1.657175 1.578670 -1.022282 19 1 0 -1.804946 1.872454 0.725124 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2431758 2.2368537 1.8905902 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.8942980546 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001729 0.000102 0.001102 Ang= 0.24 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) = -236.168912194 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0103 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 -0.000045673 0.000002742 0.000022952 2 6 0.000007184 -0.000040051 -0.000028772 3 6 0.000049809 -0.000031813 0.000065870 4 1 0.000001070 0.000006610 -0.000003300 5 1 -0.000001487 0.000019233 0.000005991 6 1 -0.000009981 -0.000018448 -0.000003642 7 6 0.000029440 0.000184192 -0.000013220 8 6 0.000061366 -0.000121844 -0.000010588 9 6 -0.000028252 0.000169974 -0.000019700 10 1 -0.000027979 -0.000001078 0.000012963 11 1 -0.000018203 -0.000071157 -0.000014424 12 1 0.000003995 -0.000052594 -0.000005364 13 1 -0.000013789 -0.000004266 0.000013854 14 1 -0.000012676 -0.000030908 0.000019300 15 1 0.000006529 -0.000020263 0.000018361 16 1 0.000006708 0.000023168 -0.000025336 17 1 -0.000001285 0.000008487 -0.000009702 18 1 -0.000013712 -0.000017365 -0.000010689 19 1 0.000006936 -0.000004617 -0.000014555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184192 RMS 0.000044316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089788 RMS 0.000023756 Search for a local minimum. Step number 33 out of a maximum of 100 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 23 24 25 26 27 28 29 30 31 32 33 DE= -8.40D-07 DEPred=-6.63D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.00D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 0 1 1 -1 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00111 0.00251 0.00295 0.00322 0.01727 Eigenvalues --- 0.01913 0.02408 0.03951 0.04168 0.04958 Eigenvalues --- 0.05250 0.05365 0.05734 0.05742 0.06034 Eigenvalues --- 0.06160 0.07064 0.07616 0.10511 0.11033 Eigenvalues --- 0.13247 0.14027 0.15195 0.15780 0.16006 Eigenvalues --- 0.16120 0.16236 0.16397 0.16469 0.16621 Eigenvalues --- 0.17095 0.18308 0.20072 0.21547 0.28680 Eigenvalues --- 0.29353 0.30202 0.31612 0.31780 0.31979 Eigenvalues --- 0.32084 0.32139 0.32169 0.32181 0.32269 Eigenvalues --- 0.32348 0.32554 0.32905 0.34315 0.34651 Eigenvalues --- 0.39557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.41561262D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01142 -1.04690 -0.47449 0.42934 0.15403 RFO-DIIS coefs: -0.07061 -0.00278 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00342647 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89612 -0.00001 -0.00014 -0.00003 -0.00016 2.89596 R2 2.06794 0.00001 0.00007 -0.00002 0.00004 2.06798 R3 2.06696 -0.00002 -0.00003 0.00001 -0.00003 2.06693 R4 2.06997 0.00001 0.00002 -0.00001 0.00001 2.06997 R5 2.89338 0.00008 0.00020 0.00008 0.00029 2.89367 R6 3.18580 0.00005 0.00040 -0.00013 0.00027 3.18607 R7 2.08556 -0.00002 0.00001 0.00011 0.00011 2.08567 R8 2.06847 -0.00000 -0.00003 -0.00000 -0.00003 2.06843 R9 2.06968 -0.00002 0.00002 -0.00006 -0.00003 2.06965 R10 2.06753 -0.00002 -0.00003 -0.00001 -0.00005 2.06748 R11 2.66928 0.00004 0.00035 -0.00040 -0.00005 2.66923 R12 2.05601 0.00000 -0.00012 0.00008 -0.00004 2.05598 R13 2.05671 -0.00003 -0.00005 -0.00003 -0.00008 2.05663 R14 2.77655 0.00008 0.00038 -0.00007 0.00031 2.77686 R15 2.06336 0.00002 0.00001 -0.00000 0.00001 2.06337 R16 2.06957 0.00002 -0.00008 0.00009 0.00000 2.06958 R17 2.09294 -0.00004 -0.00010 -0.00006 -0.00015 2.09279 R18 2.06385 -0.00001 -0.00005 0.00001 -0.00004 2.06381 A1 1.96261 0.00000 -0.00012 0.00011 -0.00001 1.96261 A2 1.93519 0.00001 -0.00017 0.00017 0.00000 1.93520 A3 1.89060 0.00001 0.00050 -0.00016 0.00033 1.89094 A4 1.89903 -0.00001 -0.00014 -0.00003 -0.00017 1.89886 A5 1.87861 -0.00001 -0.00003 -0.00005 -0.00008 1.87853 A6 1.89588 -0.00001 -0.00003 -0.00005 -0.00008 1.89580 A7 2.02571 0.00004 0.00031 0.00018 0.00049 2.02619 A8 1.86469 0.00000 0.00048 0.00001 0.00049 1.86518 A9 1.86995 -0.00003 -0.00009 -0.00011 -0.00020 1.86975 A10 1.87683 -0.00002 -0.00007 -0.00024 -0.00031 1.87652 A11 1.87363 0.00001 -0.00055 0.00014 -0.00041 1.87322 A12 1.95512 -0.00000 -0.00008 0.00003 -0.00005 1.95507 A13 1.95943 -0.00000 -0.00000 -0.00011 -0.00011 1.95931 A14 1.89686 0.00000 -0.00011 0.00000 -0.00010 1.89676 A15 1.93438 0.00001 0.00001 -0.00007 -0.00006 1.93432 A16 1.87910 0.00000 -0.00003 0.00015 0.00012 1.87923 A17 1.89792 -0.00000 0.00011 -0.00001 0.00010 1.89802 A18 1.89433 -0.00001 0.00001 0.00005 0.00006 1.89439 A19 1.54387 -0.00009 -0.00094 -0.00051 -0.00144 1.54243 A20 1.87650 0.00001 0.00066 -0.00034 0.00032 1.87682 A21 1.91090 0.00003 -0.00013 0.00005 -0.00008 1.91083 A22 2.04432 0.00001 -0.00010 -0.00010 -0.00020 2.04412 A23 2.03800 0.00003 0.00028 0.00029 0.00057 2.03857 A24 1.98547 -0.00000 0.00006 0.00031 0.00038 1.98584 A25 2.19269 0.00002 -0.00016 0.00016 0.00000 2.19270 A26 2.04847 0.00000 0.00016 -0.00013 0.00003 2.04850 A27 2.04193 -0.00002 0.00001 -0.00004 -0.00002 2.04191 A28 1.96983 -0.00001 0.00010 -0.00027 -0.00016 1.96966 A29 1.82499 0.00004 -0.00008 0.00031 0.00023 1.82522 A30 1.98604 0.00000 -0.00012 0.00011 -0.00001 1.98603 A31 1.83953 -0.00005 0.00019 -0.00029 -0.00010 1.83943 A32 1.95236 -0.00001 0.00001 -0.00016 -0.00015 1.95221 A33 1.87754 0.00003 -0.00009 0.00033 0.00024 1.87778 D1 3.12606 0.00001 0.00053 0.00018 0.00070 3.12676 D2 -1.06452 0.00001 0.00099 -0.00001 0.00097 -1.06355 D3 1.03367 -0.00001 0.00110 -0.00003 0.00107 1.03473 D4 -1.02664 0.00000 0.00014 0.00034 0.00048 -1.02616 D5 1.06596 0.00001 0.00060 0.00015 0.00075 1.06671 D6 -3.11903 -0.00001 0.00072 0.00013 0.00084 -3.11819 D7 1.05214 0.00000 0.00031 0.00028 0.00059 1.05273 D8 -3.13844 0.00001 0.00077 0.00009 0.00086 -3.13758 D9 -1.04025 -0.00001 0.00089 0.00007 0.00095 -1.03930 D10 3.13493 0.00000 0.00088 -0.00019 0.00069 3.13562 D11 -1.07157 0.00001 0.00078 -0.00007 0.00071 -1.07086 D12 1.00872 0.00000 0.00073 -0.00005 0.00068 1.00940 D13 1.04890 -0.00001 0.00012 -0.00014 -0.00002 1.04888 D14 3.12559 -0.00001 0.00001 -0.00001 -0.00000 3.12559 D15 -1.07730 -0.00001 -0.00003 0.00001 -0.00003 -1.07733 D16 -1.05786 -0.00000 0.00056 -0.00012 0.00044 -1.05742 D17 1.01883 -0.00000 0.00045 0.00001 0.00046 1.01929 D18 3.09912 -0.00000 0.00040 0.00003 0.00043 3.09955 D19 2.09319 -0.00002 -0.00469 0.00003 -0.00465 2.08853 D20 -2.13006 -0.00005 -0.00502 -0.00029 -0.00531 -2.13537 D21 0.03491 -0.00002 -0.00460 -0.00009 -0.00469 0.03022 D22 -2.00408 0.00001 -0.00407 0.00011 -0.00396 -2.00803 D23 0.05586 -0.00001 -0.00440 -0.00022 -0.00462 0.05124 D24 2.22083 0.00001 -0.00398 -0.00002 -0.00400 2.21683 D25 0.05052 0.00001 -0.00482 0.00015 -0.00468 0.04585 D26 2.11046 -0.00001 -0.00516 -0.00018 -0.00534 2.10513 D27 -2.00775 0.00001 -0.00474 0.00002 -0.00472 -2.01247 D28 -1.69001 -0.00001 0.00104 -0.00034 0.00069 -1.68932 D29 1.43635 -0.00000 0.00198 -0.00039 0.00159 1.43794 D30 2.69190 0.00002 0.00080 0.00033 0.00113 2.69303 D31 -0.46492 0.00003 0.00174 0.00028 0.00202 -0.46290 D32 0.24924 -0.00002 0.00043 -0.00050 -0.00007 0.24917 D33 -2.90758 -0.00001 0.00138 -0.00055 0.00083 -2.90675 D34 2.42161 0.00001 0.00159 0.00001 0.00160 2.42321 D35 -1.87133 -0.00002 0.00181 -0.00027 0.00154 -1.86979 D36 0.17240 0.00004 0.00160 0.00038 0.00197 0.17438 D37 -0.70481 0.00000 0.00065 0.00006 0.00071 -0.70410 D38 1.28544 -0.00003 0.00087 -0.00022 0.00065 1.28609 D39 -2.95401 0.00003 0.00065 0.00043 0.00108 -2.95293 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010475 0.001800 NO RMS Displacement 0.003428 0.001200 NO Predicted change in Energy=-2.818977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383171 0.451593 -0.202751 2 6 0 -0.124345 0.268480 1.231605 3 6 0 0.865038 -0.351981 2.222016 4 1 0 0.440912 -0.448236 3.226472 5 1 0 1.126262 -1.356938 1.873720 6 1 0 1.780440 0.244144 2.282469 7 6 0 -0.525487 1.801267 1.808003 8 6 0 -1.850647 1.344629 1.982875 9 6 0 -2.955826 1.540603 1.034479 10 1 0 -3.586120 0.651550 0.926236 11 1 0 -3.601816 2.302416 1.512809 12 1 0 -2.640748 1.935870 0.066378 13 1 0 -2.073112 0.786639 2.894672 14 1 0 0.061187 1.977201 2.707197 15 1 0 -0.359810 2.538439 1.024691 16 1 0 -1.002579 -0.398215 1.183042 17 1 0 -0.375063 0.884939 -0.862182 18 1 0 1.272973 1.087342 -0.223227 19 1 0 0.647542 -0.533091 -0.603212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532475 0.000000 3 C 2.599504 1.531263 0.000000 4 H 3.545786 2.193785 1.094569 0.000000 5 H 2.852139 2.149026 1.095211 1.767875 0.000000 6 H 2.858620 2.175572 1.094066 1.779008 1.777214 7 C 2.586582 1.685997 2.596429 2.829531 3.564667 8 C 3.250295 2.168553 3.211016 3.164197 4.021488 9 C 3.723652 3.110376 4.426186 4.505347 5.075777 10 H 4.131570 3.496266 4.743304 4.766299 5.209442 11 H 4.716864 4.038412 5.244195 5.181348 5.989645 12 H 3.379290 3.235774 4.708671 5.016652 5.319722 13 H 3.967318 2.613804 3.222057 2.820519 3.984126 14 H 3.301356 2.265286 2.511308 2.509300 3.597993 15 H 2.532501 2.291500 3.359817 3.795949 4.254788 16 H 2.136094 1.103692 2.137663 2.502355 2.434780 17 H 1.094330 2.197004 3.546844 4.377244 3.842545 18 H 1.093775 2.177056 2.866579 3.866620 3.223852 19 H 1.095383 2.145899 2.839370 3.836194 2.653882 6 7 8 9 10 6 H 0.000000 7 C 2.822596 0.000000 8 C 3.805998 1.412497 0.000000 9 C 5.066607 2.563754 1.469450 0.000000 10 H 5.550254 3.386272 2.146791 1.095173 0.000000 11 H 5.813565 3.130828 2.050587 1.107457 1.752048 12 H 5.226845 2.743302 2.155641 1.092122 1.811785 13 H 3.939411 2.146035 1.091887 2.192707 2.486399 14 H 2.477844 1.087976 2.140070 3.477208 4.269898 15 H 3.380305 1.088324 2.136795 2.781200 3.738866 16 H 3.060484 2.335789 2.096773 2.756131 2.800471 17 H 3.865959 2.827043 3.237749 3.269183 3.682907 18 H 2.692029 2.805359 3.832765 4.435089 5.012182 19 H 3.196046 3.555163 4.056431 4.468390 4.654727 11 12 13 14 15 11 H 0.000000 12 H 1.774872 0.000000 13 H 2.558136 3.105188 0.000000 14 H 3.866512 3.778372 2.451086 0.000000 15 H 3.287030 2.546396 3.082375 1.822925 0.000000 16 H 3.762736 3.062432 2.340854 3.016165 3.010342 17 H 4.249913 2.664585 4.123953 3.758168 2.508901 18 H 5.315429 4.015107 4.583449 3.293579 2.515742 19 H 5.529438 4.166171 4.623726 4.195735 3.619271 16 17 18 19 16 H 0.000000 17 H 2.494635 0.000000 18 H 3.059838 1.779116 0.000000 19 H 2.435528 1.767370 1.778020 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127478 1.517781 -0.066185 2 6 0 -0.743761 0.068634 0.251958 3 6 0 -1.899914 -0.932239 0.331518 4 1 0 -1.555418 -1.946744 0.555531 5 1 0 -2.575047 -0.624876 1.137254 6 1 0 -2.463268 -0.951186 -0.606167 7 6 0 0.288633 -0.445324 -0.977917 8 6 0 1.282680 -0.661879 0.001940 9 6 0 2.358055 0.276229 0.352378 10 1 0 2.536846 0.334490 1.431286 11 1 0 3.273967 -0.178109 -0.073230 12 1 0 2.242298 1.265974 -0.094539 13 1 0 1.243845 -1.601130 0.557383 14 1 0 -0.158179 -1.326135 -1.434231 15 1 0 0.457353 0.372649 -1.675701 16 1 0 -0.244579 0.073164 1.236302 17 1 0 -0.259347 2.183464 -0.093969 18 1 0 -1.650901 1.581022 -1.024502 19 1 0 -1.796852 1.878205 0.722420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2421537 2.2391461 1.8918138 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.9255022064 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001309 0.000077 0.000869 Ang= 0.18 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) = -236.168912657 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0103 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 -0.000013008 0.000012490 0.000009821 2 6 -0.000015188 -0.000022364 -0.000022346 3 6 0.000023402 -0.000013245 0.000025113 4 1 -0.000000039 0.000005969 -0.000002455 5 1 -0.000000932 0.000010756 0.000002907 6 1 -0.000004798 -0.000006986 -0.000001967 7 6 0.000029546 0.000067870 0.000015909 8 6 -0.000000114 -0.000051369 -0.000009947 9 6 -0.000017935 0.000069018 0.000009344 10 1 -0.000012488 -0.000001387 -0.000002083 11 1 -0.000007234 -0.000029245 -0.000007698 12 1 -0.000000701 -0.000020384 -0.000003375 13 1 -0.000006015 0.000006580 0.000006580 14 1 0.000001112 -0.000006970 0.000003727 15 1 0.000006397 -0.000009476 0.000005533 16 1 0.000014282 0.000003542 -0.000016984 17 1 0.000006013 -0.000002881 -0.000003949 18 1 -0.000002780 -0.000011041 -0.000008505 19 1 0.000000480 -0.000000879 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069018 RMS 0.000018526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049634 RMS 0.000010947 Search for a local minimum. Step number 34 out of a maximum of 100 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 23 24 25 26 27 28 29 30 31 32 33 34 DE= -4.63D-07 DEPred=-2.82D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.52D-02 DXMaxT set to 3.89D-01 ITU= 0 0 1 0 0 1 1 -1 1 1 -1 0 -1 1 -1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00111 0.00255 0.00296 0.00324 0.01705 Eigenvalues --- 0.01869 0.02368 0.03831 0.04192 0.04978 Eigenvalues --- 0.05286 0.05366 0.05609 0.05737 0.05750 Eigenvalues --- 0.06166 0.06336 0.07456 0.10483 0.10931 Eigenvalues --- 0.12939 0.14160 0.15186 0.15809 0.16028 Eigenvalues --- 0.16123 0.16246 0.16313 0.16413 0.16663 Eigenvalues --- 0.17193 0.18276 0.19928 0.21521 0.28566 Eigenvalues --- 0.29216 0.29813 0.31446 0.31708 0.31960 Eigenvalues --- 0.32044 0.32125 0.32169 0.32180 0.32191 Eigenvalues --- 0.32275 0.32538 0.32816 0.34267 0.34684 Eigenvalues --- 0.38377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.52027742D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31767 -0.42717 0.00256 0.12806 -0.02113 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044606 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89596 -0.00000 -0.00003 -0.00003 -0.00006 2.89589 R2 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 R3 2.06693 -0.00001 -0.00001 -0.00001 -0.00002 2.06692 R4 2.06997 0.00000 0.00001 -0.00000 0.00001 2.06998 R5 2.89367 0.00003 0.00010 -0.00001 0.00008 2.89375 R6 3.18607 0.00003 0.00028 0.00008 0.00035 3.18643 R7 2.08567 -0.00001 -0.00001 -0.00003 -0.00004 2.08563 R8 2.06843 -0.00000 -0.00001 -0.00001 -0.00002 2.06842 R9 2.06965 -0.00001 -0.00001 -0.00001 -0.00002 2.06963 R10 2.06748 -0.00001 -0.00002 -0.00000 -0.00002 2.06746 R11 2.66923 0.00005 -0.00003 0.00008 0.00006 2.66929 R12 2.05598 0.00000 0.00001 -0.00002 -0.00001 2.05597 R13 2.05663 -0.00001 -0.00003 -0.00001 -0.00004 2.05660 R14 2.77686 0.00003 0.00006 0.00007 0.00014 2.77699 R15 2.06337 0.00000 0.00001 -0.00001 0.00000 2.06337 R16 2.06958 0.00001 0.00005 -0.00001 0.00005 2.06962 R17 2.09279 -0.00002 -0.00006 -0.00004 -0.00009 2.09270 R18 2.06381 -0.00000 -0.00002 0.00000 -0.00002 2.06379 A1 1.96261 0.00001 0.00003 0.00002 0.00005 1.96266 A2 1.93520 0.00001 0.00003 0.00008 0.00011 1.93531 A3 1.89094 -0.00001 0.00005 -0.00010 -0.00005 1.89089 A4 1.89886 -0.00001 -0.00004 0.00003 -0.00001 1.89885 A5 1.87853 -0.00000 -0.00003 -0.00002 -0.00005 1.87848 A6 1.89580 -0.00001 -0.00005 -0.00002 -0.00007 1.89574 A7 2.02619 0.00001 0.00011 -0.00002 0.00009 2.02628 A8 1.86518 0.00001 0.00011 -0.00002 0.00009 1.86527 A9 1.86975 -0.00001 -0.00005 -0.00004 -0.00010 1.86965 A10 1.87652 -0.00002 -0.00009 -0.00008 -0.00016 1.87635 A11 1.87322 0.00001 0.00002 0.00002 0.00004 1.87325 A12 1.95507 0.00000 -0.00010 0.00016 0.00006 1.95513 A13 1.95931 -0.00000 -0.00001 -0.00004 -0.00006 1.95926 A14 1.89676 0.00000 -0.00004 0.00005 0.00000 1.89676 A15 1.93432 0.00000 0.00002 -0.00003 -0.00001 1.93430 A16 1.87923 0.00000 0.00003 0.00003 0.00006 1.87928 A17 1.89802 0.00000 0.00002 -0.00000 0.00002 1.89804 A18 1.89439 -0.00000 -0.00001 0.00001 -0.00000 1.89439 A19 1.54243 -0.00000 -0.00018 0.00001 -0.00017 1.54226 A20 1.87682 -0.00001 -0.00010 0.00003 -0.00007 1.87675 A21 1.91083 -0.00000 -0.00001 -0.00009 -0.00010 1.91073 A22 2.04412 -0.00000 -0.00013 0.00009 -0.00004 2.04408 A23 2.03857 0.00001 0.00017 -0.00002 0.00015 2.03872 A24 1.98584 0.00000 0.00014 -0.00003 0.00011 1.98595 A25 2.19270 0.00002 0.00007 0.00004 0.00012 2.19282 A26 2.04850 -0.00001 -0.00002 -0.00003 -0.00004 2.04846 A27 2.04191 -0.00001 -0.00006 -0.00002 -0.00007 2.04183 A28 1.96966 0.00000 -0.00017 0.00006 -0.00011 1.96956 A29 1.82522 0.00002 0.00018 0.00001 0.00019 1.82541 A30 1.98603 0.00000 0.00009 -0.00004 0.00004 1.98607 A31 1.83943 -0.00002 -0.00020 0.00001 -0.00019 1.83924 A32 1.95221 -0.00001 -0.00011 -0.00006 -0.00017 1.95205 A33 1.87778 0.00001 0.00024 0.00002 0.00026 1.87804 D1 3.12676 0.00000 0.00022 0.00013 0.00035 3.12711 D2 -1.06355 -0.00001 0.00026 0.00000 0.00026 -1.06329 D3 1.03473 -0.00000 0.00017 0.00016 0.00032 1.03506 D4 -1.02616 0.00001 0.00021 0.00024 0.00045 -1.02571 D5 1.06671 -0.00000 0.00025 0.00012 0.00036 1.06708 D6 -3.11819 0.00000 0.00016 0.00027 0.00043 -3.11776 D7 1.05273 0.00000 0.00020 0.00021 0.00041 1.05314 D8 -3.13758 -0.00000 0.00024 0.00008 0.00032 -3.13726 D9 -1.03930 0.00000 0.00015 0.00023 0.00038 -1.03892 D10 3.13562 0.00000 -0.00004 -0.00022 -0.00027 3.13535 D11 -1.07086 0.00001 -0.00005 -0.00018 -0.00023 -1.07109 D12 1.00940 0.00000 -0.00007 -0.00017 -0.00024 1.00916 D13 1.04888 -0.00001 -0.00019 -0.00013 -0.00031 1.04857 D14 3.12559 -0.00000 -0.00019 -0.00008 -0.00028 3.12531 D15 -1.07733 -0.00000 -0.00022 -0.00007 -0.00029 -1.07762 D16 -1.05742 -0.00001 -0.00003 -0.00028 -0.00031 -1.05773 D17 1.01929 -0.00000 -0.00003 -0.00024 -0.00027 1.01901 D18 3.09955 -0.00000 -0.00006 -0.00022 -0.00029 3.09927 D19 2.08853 -0.00000 -0.00063 0.00002 -0.00060 2.08793 D20 -2.13537 -0.00001 -0.00084 0.00013 -0.00071 -2.13608 D21 0.03022 -0.00001 -0.00074 0.00006 -0.00068 0.02953 D22 -2.00803 0.00000 -0.00048 -0.00006 -0.00054 -2.00858 D23 0.05124 0.00000 -0.00069 0.00005 -0.00065 0.05059 D24 2.21683 -0.00000 -0.00059 -0.00003 -0.00062 2.21621 D25 0.04585 0.00000 -0.00057 0.00001 -0.00057 0.04528 D26 2.10513 0.00000 -0.00078 0.00011 -0.00068 2.10445 D27 -2.01247 -0.00000 -0.00068 0.00004 -0.00065 -2.01312 D28 -1.68932 -0.00001 -0.00010 0.00013 0.00002 -1.68930 D29 1.43794 0.00000 0.00003 0.00035 0.00039 1.43833 D30 2.69303 -0.00000 0.00012 0.00008 0.00020 2.69322 D31 -0.46290 0.00001 0.00026 0.00030 0.00056 -0.46234 D32 0.24917 -0.00001 -0.00018 0.00002 -0.00015 0.24902 D33 -2.90675 0.00000 -0.00004 0.00025 0.00021 -2.90654 D34 2.42321 0.00000 -0.00008 0.00000 -0.00008 2.42313 D35 -1.86979 -0.00001 -0.00030 0.00006 -0.00024 -1.87003 D36 0.17438 0.00002 0.00015 0.00007 0.00021 0.17459 D37 -0.70410 -0.00000 -0.00022 -0.00022 -0.00044 -0.70454 D38 1.28609 -0.00001 -0.00043 -0.00017 -0.00060 1.28549 D39 -2.95293 0.00001 0.00001 -0.00016 -0.00015 -2.95308 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001515 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-3.553483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R6 R(2,7) 1.686 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1037 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0946 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0941 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4125 -DE/DX = 0.0 ! ! R12 R(7,14) 1.088 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0883 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4694 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0919 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0952 -DE/DX = 0.0 ! ! R17 R(9,11) 1.1075 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0921 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.4491 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8786 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.3426 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.7969 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.6317 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.6216 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0923 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.8669 -DE/DX = 0.0 ! ! A9 A(1,2,16) 107.1286 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.5166 -DE/DX = 0.0 ! ! A11 A(3,2,16) 107.3275 -DE/DX = 0.0 ! ! A12 A(7,2,16) 112.0173 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2604 -DE/DX = 0.0 ! ! A14 A(2,3,5) 108.6764 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.8283 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6718 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.7485 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.5407 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.3745 -DE/DX = 0.0 ! ! A20 A(2,7,14) 107.5338 -DE/DX = 0.0 ! ! A21 A(2,7,15) 109.4822 -DE/DX = 0.0 ! ! A22 A(8,7,14) 117.1196 -DE/DX = 0.0 ! ! A23 A(8,7,15) 116.8015 -DE/DX = 0.0 ! ! A24 A(14,7,15) 113.7805 -DE/DX = 0.0 ! ! A25 A(7,8,9) 125.6323 -DE/DX = 0.0 ! ! A26 A(7,8,13) 117.3703 -DE/DX = 0.0 ! ! A27 A(9,8,13) 116.9927 -DE/DX = 0.0 ! ! A28 A(8,9,10) 112.8535 -DE/DX = 0.0 ! ! A29 A(8,9,11) 104.5773 -DE/DX = 0.0 ! ! A30 A(8,9,12) 113.7911 -DE/DX = 0.0 ! ! A31 A(10,9,11) 105.3913 -DE/DX = 0.0 ! ! A32 A(10,9,12) 111.8535 -DE/DX = 0.0 ! ! A33 A(11,9,12) 107.5891 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 179.1502 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -60.9368 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 59.2857 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -58.7947 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) 61.1182 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) -178.6592 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 60.317 -DE/DX = 0.0 ! ! D8 D(19,1,2,7) -179.77 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -59.5475 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.6577 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -61.3559 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 57.8345 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 60.0966 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 179.083 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -61.7265 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -60.5855 -DE/DX = 0.0 ! ! D17 D(16,2,3,5) 58.4009 -DE/DX = 0.0 ! ! D18 D(16,2,3,6) 177.5914 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 119.6642 -DE/DX = 0.0 ! ! D20 D(1,2,7,14) -122.3479 -DE/DX = 0.0 ! ! D21 D(1,2,7,15) 1.7312 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -115.0519 -DE/DX = 0.0 ! ! D23 D(3,2,7,14) 2.9361 -DE/DX = 0.0 ! ! D24 D(3,2,7,15) 127.0152 -DE/DX = 0.0 ! ! D25 D(16,2,7,8) 2.6268 -DE/DX = 0.0 ! ! D26 D(16,2,7,14) 120.6148 -DE/DX = 0.0 ! ! D27 D(16,2,7,15) -115.3061 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) -96.7909 -DE/DX = 0.0 ! ! D29 D(2,7,8,13) 82.3878 -DE/DX = 0.0 ! ! D30 D(14,7,8,9) 154.299 -DE/DX = 0.0 ! ! D31 D(14,7,8,13) -26.5223 -DE/DX = 0.0 ! ! D32 D(15,7,8,9) 14.2766 -DE/DX = 0.0 ! ! D33 D(15,7,8,13) -166.5446 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) 138.8396 -DE/DX = 0.0 ! ! D35 D(7,8,9,11) -107.1311 -DE/DX = 0.0 ! ! D36 D(7,8,9,12) 9.991 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) -40.3419 -DE/DX = 0.0 ! ! D38 D(13,8,9,11) 73.6874 -DE/DX = 0.0 ! ! D39 D(13,8,9,12) -169.1905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383171 0.451593 -0.202751 2 6 0 -0.124345 0.268480 1.231605 3 6 0 0.865038 -0.351981 2.222016 4 1 0 0.440912 -0.448236 3.226472 5 1 0 1.126262 -1.356938 1.873720 6 1 0 1.780440 0.244144 2.282469 7 6 0 -0.525487 1.801267 1.808003 8 6 0 -1.850647 1.344629 1.982875 9 6 0 -2.955826 1.540603 1.034479 10 1 0 -3.586120 0.651550 0.926236 11 1 0 -3.601816 2.302416 1.512809 12 1 0 -2.640748 1.935870 0.066378 13 1 0 -2.073112 0.786639 2.894672 14 1 0 0.061187 1.977201 2.707197 15 1 0 -0.359810 2.538439 1.024691 16 1 0 -1.002579 -0.398215 1.183042 17 1 0 -0.375063 0.884939 -0.862182 18 1 0 1.272973 1.087342 -0.223227 19 1 0 0.647542 -0.533091 -0.603212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532475 0.000000 3 C 2.599504 1.531263 0.000000 4 H 3.545786 2.193785 1.094569 0.000000 5 H 2.852139 2.149026 1.095211 1.767875 0.000000 6 H 2.858620 2.175572 1.094066 1.779008 1.777214 7 C 2.586582 1.685997 2.596429 2.829531 3.564667 8 C 3.250295 2.168553 3.211016 3.164197 4.021488 9 C 3.723652 3.110376 4.426186 4.505347 5.075777 10 H 4.131570 3.496266 4.743304 4.766299 5.209442 11 H 4.716864 4.038412 5.244195 5.181348 5.989645 12 H 3.379290 3.235774 4.708671 5.016652 5.319722 13 H 3.967318 2.613804 3.222057 2.820519 3.984126 14 H 3.301356 2.265286 2.511308 2.509300 3.597993 15 H 2.532501 2.291500 3.359817 3.795949 4.254788 16 H 2.136094 1.103692 2.137663 2.502355 2.434780 17 H 1.094330 2.197004 3.546844 4.377244 3.842545 18 H 1.093775 2.177056 2.866579 3.866620 3.223852 19 H 1.095383 2.145899 2.839370 3.836194 2.653882 6 7 8 9 10 6 H 0.000000 7 C 2.822596 0.000000 8 C 3.805998 1.412497 0.000000 9 C 5.066607 2.563754 1.469450 0.000000 10 H 5.550254 3.386272 2.146791 1.095173 0.000000 11 H 5.813565 3.130828 2.050587 1.107457 1.752048 12 H 5.226845 2.743302 2.155641 1.092122 1.811785 13 H 3.939411 2.146035 1.091887 2.192707 2.486399 14 H 2.477844 1.087976 2.140070 3.477208 4.269898 15 H 3.380305 1.088324 2.136795 2.781200 3.738866 16 H 3.060484 2.335789 2.096773 2.756131 2.800471 17 H 3.865959 2.827043 3.237749 3.269183 3.682907 18 H 2.692029 2.805359 3.832765 4.435089 5.012182 19 H 3.196046 3.555163 4.056431 4.468390 4.654727 11 12 13 14 15 11 H 0.000000 12 H 1.774872 0.000000 13 H 2.558136 3.105188 0.000000 14 H 3.866512 3.778372 2.451086 0.000000 15 H 3.287030 2.546396 3.082375 1.822925 0.000000 16 H 3.762736 3.062432 2.340854 3.016165 3.010342 17 H 4.249913 2.664585 4.123953 3.758168 2.508901 18 H 5.315429 4.015107 4.583449 3.293579 2.515742 19 H 5.529438 4.166171 4.623726 4.195735 3.619271 16 17 18 19 16 H 0.000000 17 H 2.494635 0.000000 18 H 3.059838 1.779116 0.000000 19 H 2.435528 1.767370 1.778020 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127478 1.517781 -0.066185 2 6 0 -0.743761 0.068634 0.251958 3 6 0 -1.899914 -0.932239 0.331518 4 1 0 -1.555418 -1.946744 0.555531 5 1 0 -2.575047 -0.624876 1.137254 6 1 0 -2.463268 -0.951186 -0.606167 7 6 0 0.288633 -0.445324 -0.977917 8 6 0 1.282680 -0.661879 0.001940 9 6 0 2.358055 0.276229 0.352378 10 1 0 2.536846 0.334490 1.431286 11 1 0 3.273967 -0.178109 -0.073230 12 1 0 2.242298 1.265974 -0.094539 13 1 0 1.243845 -1.601130 0.557383 14 1 0 -0.158179 -1.326135 -1.434231 15 1 0 0.457353 0.372649 -1.675701 16 1 0 -0.244579 0.073164 1.236302 17 1 0 -0.259347 2.183464 -0.093969 18 1 0 -1.650901 1.581022 -1.024502 19 1 0 -1.796852 1.878205 0.722420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2421537 2.2391461 1.8918138 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.48356 -10.42277 -10.40694 -10.38898 -10.35027 Alpha occ. eigenvalues -- -10.34829 -1.05465 -0.96725 -0.90187 -0.86162 Alpha occ. eigenvalues -- -0.78994 -0.75916 -0.69217 -0.65065 -0.63239 Alpha occ. eigenvalues -- -0.62495 -0.59830 -0.59122 -0.58032 -0.56714 Alpha occ. eigenvalues -- -0.54198 -0.52518 -0.51973 -0.50839 Alpha virt. eigenvalues -- -0.28205 -0.09798 -0.07687 -0.07043 -0.05961 Alpha virt. eigenvalues -- -0.03843 -0.03176 -0.01888 -0.01497 0.00318 Alpha virt. eigenvalues -- 0.00864 0.01182 0.03229 0.03951 0.04806 Alpha virt. eigenvalues -- 0.06617 0.07544 0.11301 0.13671 0.28568 Alpha virt. eigenvalues -- 0.29247 0.30749 0.34622 0.35356 0.38452 Alpha virt. eigenvalues -- 0.41922 0.42474 0.44098 0.45307 0.49584 Alpha virt. eigenvalues -- 0.53713 0.54847 0.56346 0.59874 0.61049 Alpha virt. eigenvalues -- 0.62915 0.64738 0.65231 0.69018 0.69954 Alpha virt. eigenvalues -- 0.72475 0.73466 0.73881 0.74752 0.76151 Alpha virt. eigenvalues -- 0.77987 0.78662 0.81217 0.81882 0.84123 Alpha virt. eigenvalues -- 0.91290 0.95734 1.05399 1.14801 1.21755 Alpha virt. eigenvalues -- 1.30087 1.31423 1.39657 1.48315 1.51743 Alpha virt. eigenvalues -- 1.53635 1.55045 1.67733 1.71167 1.71348 Alpha virt. eigenvalues -- 1.76448 1.79771 1.84295 1.86423 1.88417 Alpha virt. eigenvalues -- 1.91089 1.92948 1.98496 2.05877 2.07915 Alpha virt. eigenvalues -- 2.09574 2.11054 2.15317 2.23365 2.25517 Alpha virt. eigenvalues -- 2.27819 2.29378 2.43073 2.48502 2.53667 Alpha virt. eigenvalues -- 2.57676 3.90143 3.98126 4.12536 4.14063 Alpha virt. eigenvalues -- 4.22253 4.37511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095332 0.353608 -0.045938 0.003789 -0.002270 -0.003576 2 C 0.353608 5.107863 0.353179 -0.028841 -0.030380 -0.032272 3 C -0.045938 0.353179 5.096727 0.372248 0.377336 0.380791 4 H 0.003789 -0.028841 0.372248 0.522380 -0.022791 -0.026200 5 H -0.002270 -0.030380 0.377336 -0.022791 0.487842 -0.023129 6 H -0.003576 -0.032272 0.380791 -0.026200 -0.023129 0.502041 7 C -0.027278 0.195888 -0.029372 -0.003134 0.004103 -0.007930 8 C -0.013380 0.041780 -0.012186 -0.000899 0.000441 0.000981 9 C 0.000845 -0.011010 0.000573 0.000045 -0.000004 -0.000023 10 H 0.000133 -0.001555 0.000044 0.000003 -0.000005 0.000000 11 H -0.000024 0.000981 -0.000024 -0.000001 0.000000 0.000001 12 H 0.000700 -0.001277 0.000020 -0.000001 -0.000000 0.000000 13 H 0.000444 -0.004541 0.000749 0.001317 -0.000067 -0.000033 14 H 0.001199 -0.022237 -0.003259 0.001017 0.000248 0.001863 15 H -0.003106 -0.023010 0.001536 -0.000004 -0.000097 0.000291 16 H -0.038269 0.360362 -0.038635 -0.002320 -0.004523 0.004534 17 H 0.370919 -0.028515 0.003787 -0.000136 -0.000011 -0.000014 18 H 0.381164 -0.031615 -0.003566 -0.000015 -0.000293 0.003523 19 H 0.377820 -0.031045 -0.002317 -0.000004 0.002526 -0.000300 7 8 9 10 11 12 1 C -0.027278 -0.013380 0.000845 0.000133 -0.000024 0.000700 2 C 0.195888 0.041780 -0.011010 -0.001555 0.000981 -0.001277 3 C -0.029372 -0.012186 0.000573 0.000044 -0.000024 0.000020 4 H -0.003134 -0.000899 0.000045 0.000003 -0.000001 -0.000001 5 H 0.004103 0.000441 -0.000004 -0.000005 0.000000 -0.000000 6 H -0.007930 0.000981 -0.000023 0.000000 0.000001 0.000000 7 C 5.193254 0.387580 -0.040000 0.002863 -0.000710 -0.003340 8 C 0.387580 4.950969 0.375128 -0.026084 -0.019836 -0.035180 9 C -0.040000 0.375128 5.131307 0.368161 0.348699 0.379120 10 H 0.002863 -0.026084 0.368161 0.453136 -0.017892 -0.020460 11 H -0.000710 -0.019836 0.348699 -0.017892 0.443857 -0.017597 12 H -0.003340 -0.035180 0.379120 -0.020460 -0.017597 0.461783 13 H -0.037628 0.362747 -0.035781 -0.002306 -0.000455 0.003287 14 H 0.373816 -0.025814 0.003064 -0.000074 -0.000189 0.000074 15 H 0.381117 -0.034056 -0.004488 0.000128 0.000036 0.003300 16 H -0.062189 0.021001 -0.003371 0.000418 0.000145 -0.000044 17 H -0.002576 -0.001687 0.000944 0.000038 -0.000019 0.002096 18 H -0.008481 0.001215 -0.000031 0.000000 0.000001 -0.000026 19 H 0.004065 0.000508 -0.000090 -0.000016 0.000001 -0.000015 13 14 15 16 17 18 1 C 0.000444 0.001199 -0.003106 -0.038269 0.370919 0.381164 2 C -0.004541 -0.022237 -0.023010 0.360362 -0.028515 -0.031615 3 C 0.000749 -0.003259 0.001536 -0.038635 0.003787 -0.003566 4 H 0.001317 0.001017 -0.000004 -0.002320 -0.000136 -0.000015 5 H -0.000067 0.000248 -0.000097 -0.004523 -0.000011 -0.000293 6 H -0.000033 0.001863 0.000291 0.004534 -0.000014 0.003523 7 C -0.037628 0.373816 0.381117 -0.062189 -0.002576 -0.008481 8 C 0.362747 -0.025814 -0.034056 0.021001 -0.001687 0.001215 9 C -0.035781 0.003064 -0.004488 -0.003371 0.000944 -0.000031 10 H -0.002306 -0.000074 0.000128 0.000418 0.000038 0.000000 11 H -0.000455 -0.000189 0.000036 0.000145 -0.000019 0.000001 12 H 0.003287 0.000074 0.003300 -0.000044 0.002096 -0.000026 13 H 0.454940 -0.003957 0.003286 -0.001578 0.000004 -0.000017 14 H -0.003957 0.446854 -0.021867 0.002535 -0.000005 0.000359 15 H 0.003286 -0.021867 0.455157 0.002258 0.001193 0.001367 16 H -0.001578 0.002535 0.002258 0.550481 -0.002643 0.004553 17 H 0.000004 -0.000005 0.001193 -0.002643 0.524146 -0.026314 18 H -0.000017 0.000359 0.001367 0.004553 -0.026314 0.500664 19 H 0.000010 -0.000096 0.000236 -0.004496 -0.022944 -0.023195 19 1 C 0.377820 2 C -0.031045 3 C -0.002317 4 H -0.000004 5 H 0.002526 6 H -0.000300 7 C 0.004065 8 C 0.000508 9 C -0.000090 10 H -0.000016 11 H 0.000001 12 H -0.000015 13 H 0.000010 14 H -0.000096 15 H 0.000236 16 H -0.004496 17 H -0.022944 18 H -0.023195 19 H 0.486940 Mulliken charges: 1 1 C -0.452112 2 C -0.167365 3 C -0.451692 4 H 0.183547 5 H 0.211074 6 H 0.199452 7 C -0.320048 8 C 0.026771 9 C -0.513088 10 H 0.243468 11 H 0.263028 12 H 0.227560 13 H 0.259578 14 H 0.246465 15 H 0.236723 16 H 0.211782 17 H 0.181737 18 H 0.200705 19 H 0.212413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.142744 2 C 0.044417 3 C 0.142382 7 C 0.163141 8 C 0.286349 9 C 0.220968 Electronic spatial extent (au): = 732.6431 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5099 Y= -0.9140 Z= 0.1530 Tot= 2.6756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2610 YY= -32.0866 ZZ= -33.8396 XY= -1.0414 XZ= 0.6806 YZ= -0.0973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1347 YY= -2.6908 ZZ= -4.4439 XY= -1.0414 XZ= 0.6806 YZ= -0.0973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.3564 YYY= -1.8163 ZZZ= -0.6553 XYY= 0.6682 XXY= -1.2702 XXZ= 4.7943 XZZ= 0.4562 YZZ= -0.3041 YYZ= -0.1982 XYZ= -0.8582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -487.8366 YYYY= -226.0770 ZZZZ= -112.8627 XXXY= -2.5867 XXXZ= 1.6984 YYYX= -3.0966 YYYZ= -1.2233 ZZZX= 4.8007 ZZZY= 1.0726 XXYY= -127.8372 XXZZ= -107.1653 YYZZ= -57.4035 XXYZ= 1.1468 YYXZ= -0.0439 ZZXY= 0.0604 N-N= 2.499255022064D+02 E-N=-1.034827079386D+03 KE= 2.337509969161D+02 B after Tr= -0.121422 -0.307094 0.126270 Rot= 0.999247 0.035008 -0.003087 0.016443 Ang= 4.45 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,2,D10,0 H,7,B13,2,A12,1,D11,0 H,7,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.53247531 B2=1.53126282 B3=1.09456858 B4=1.09521101 B5=1.09406579 B6=1.68599661 B7=1.41249691 B8=1.46944975 B9=1.09517252 B10=1.10745682 B11=1.09212186 B12=1.09188693 B13=1.08797566 B14=1.08832384 B15=1.10369158 B16=1.09432986 B17=1.09377483 B18=1.09538326 A1=116.09229437 A2=112.26036615 A3=108.67635394 A4=110.82826684 A5=106.86686898 A6=88.37446346 A7=125.63228374 A8=112.85345741 A9=104.5773303 A10=113.79108807 A11=117.37028035 A12=107.53380235 A13=109.48221456 A14=107.12861226 A15=112.44905244 A16=110.87861763 A17=108.34264762 D1=179.65768352 D2=-61.35591357 D3=57.83451232 D4=119.91297436 D5=119.66415154 D6=-96.79094116 D7=138.83963826 D8=-107.13106669 D9=9.99101673 D10=82.38780814 D11=-122.34788915 D12=1.73119977 D13=-119.86449381 D14=179.15018903 D15=-58.79472808 D16=60.31698363 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\25-May-2 021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13(+1) seconda ry cation isomer 2\\1,1\C,0.3831711769,0.4515929255,-0.2027506267\C,-0 .1243454452,0.2684798497,1.2316053423\C,0.8650382809,-0.3519810805,2.2 220163163\H,0.4409117884,-0.4482362591,3.2264724033\H,1.1262616034,-1. 3569383722,1.8737199276\H,1.780440055,0.2441439508,2.2824687387\C,-0.5 254871905,1.8012668771,1.8080026112\C,-1.8506471614,1.3446290501,1.982 8753305\C,-2.9558262609,1.5406031672,1.0344788503\H,-3.5861200809,0.65 15497045,0.9262361196\H,-3.601815623,2.3024156533,1.5128093678\H,-2.64 07483807,1.9358702695,0.0663776157\H,-2.0731123028,0.7866386861,2.8946 719482\H,0.0611872588,1.9772011995,2.707197388\H,-0.3598101683,2.53843 87625,1.024690728\H,-1.0025794991,-0.3982146968,1.1830416102\H,-0.3750 628154,0.8849388507,-0.8621824831\H,1.2729727253,1.0873423155,-0.22322 71426\H,0.6475422442,-0.5330911834,-0.603212387\\Version=ES64L-G16RevC .01\State=1-A\HF=-236.1689127\RMSD=3.032e-09\RMSF=1.853e-05\Dipole=-0. 9206458,0.3606339,0.3611307\Quadrupole=4.0871277,-2.0842413,-2.0028864 ,-3.0371478,-0.7655668,0.2198993\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 1 hours 13 minutes 6.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 12.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 09:05:18 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.chk" ----------------------------------- C6H13(+1) secondary cation isomer 2 ----------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3831711769,0.4515929255,-0.2027506267 C,0,-0.1243454452,0.2684798497,1.2316053423 C,0,0.8650382809,-0.3519810805,2.2220163163 H,0,0.4409117884,-0.4482362591,3.2264724033 H,0,1.1262616034,-1.3569383722,1.8737199276 H,0,1.780440055,0.2441439508,2.2824687387 C,0,-0.5254871905,1.8012668771,1.8080026112 C,0,-1.8506471614,1.3446290501,1.9828753305 C,0,-2.9558262609,1.5406031672,1.0344788503 H,0,-3.5861200809,0.6515497045,0.9262361196 H,0,-3.601815623,2.3024156533,1.5128093678 H,0,-2.6407483807,1.9358702695,0.0663776157 H,0,-2.0731123028,0.7866386861,2.8946719482 H,0,0.0611872588,1.9772011995,2.707197388 H,0,-0.3598101683,2.5384387625,1.024690728 H,0,-1.0025794991,-0.3982146968,1.1830416102 H,0,-0.3750628154,0.8849388507,-0.8621824831 H,0,1.2729727253,1.0873423155,-0.2232271426 H,0,0.6475422442,-0.5330911834,-0.603212387 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5313 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.686 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.1037 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4125 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.088 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0883 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4694 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.0919 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.1075 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0921 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.4491 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.8786 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.3426 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.7969 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.6317 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.6216 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.0923 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 106.8669 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 107.1286 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 107.5166 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 107.3275 calculate D2E/DX2 analytically ! ! A12 A(7,2,16) 112.0173 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2604 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 108.6764 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.8283 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6718 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.7485 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.5407 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.3745 calculate D2E/DX2 analytically ! ! A20 A(2,7,14) 107.5338 calculate D2E/DX2 analytically ! ! A21 A(2,7,15) 109.4822 calculate D2E/DX2 analytically ! ! A22 A(8,7,14) 117.1196 calculate D2E/DX2 analytically ! ! A23 A(8,7,15) 116.8015 calculate D2E/DX2 analytically ! ! A24 A(14,7,15) 113.7805 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 125.6323 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 117.3703 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 116.9927 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 112.8535 calculate D2E/DX2 analytically ! ! A29 A(8,9,11) 104.5773 calculate D2E/DX2 analytically ! ! A30 A(8,9,12) 113.7911 calculate D2E/DX2 analytically ! ! A31 A(10,9,11) 105.3913 calculate D2E/DX2 analytically ! ! A32 A(10,9,12) 111.8535 calculate D2E/DX2 analytically ! ! A33 A(11,9,12) 107.5891 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 179.1502 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -60.9368 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 59.2857 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -58.7947 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,7) 61.1182 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,16) -178.6592 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 60.317 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,7) -179.77 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -59.5475 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.6577 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -61.3559 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 57.8345 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 60.0966 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 179.083 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -61.7265 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,4) -60.5855 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,5) 58.4009 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,6) 177.5914 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 119.6642 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,14) -122.3479 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,15) 1.7312 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,8) -115.0519 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,14) 2.9361 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,15) 127.0152 calculate D2E/DX2 analytically ! ! D25 D(16,2,7,8) 2.6268 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,14) 120.6148 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,15) -115.3061 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,9) -96.7909 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,13) 82.3878 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,9) 154.299 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,13) -26.5223 calculate D2E/DX2 analytically ! ! D32 D(15,7,8,9) 14.2766 calculate D2E/DX2 analytically ! ! D33 D(15,7,8,13) -166.5446 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,10) 138.8396 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,11) -107.1311 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,12) 9.991 calculate D2E/DX2 analytically ! ! D37 D(13,8,9,10) -40.3419 calculate D2E/DX2 analytically ! ! D38 D(13,8,9,11) 73.6874 calculate D2E/DX2 analytically ! ! D39 D(13,8,9,12) -169.1905 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 0.383171 0.451593 -0.202751 2 6 0 -0.124345 0.268480 1.231605 3 6 0 0.865038 -0.351981 2.222016 4 1 0 0.440912 -0.448236 3.226472 5 1 0 1.126262 -1.356938 1.873720 6 1 0 1.780440 0.244144 2.282469 7 6 0 -0.525487 1.801267 1.808003 8 6 0 -1.850647 1.344629 1.982875 9 6 0 -2.955826 1.540603 1.034479 10 1 0 -3.586120 0.651550 0.926236 11 1 0 -3.601816 2.302416 1.512809 12 1 0 -2.640748 1.935870 0.066378 13 1 0 -2.073112 0.786639 2.894672 14 1 0 0.061187 1.977201 2.707197 15 1 0 -0.359810 2.538439 1.024691 16 1 0 -1.002579 -0.398215 1.183042 17 1 0 -0.375063 0.884939 -0.862182 18 1 0 1.272973 1.087342 -0.223227 19 1 0 0.647542 -0.533091 -0.603212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532475 0.000000 3 C 2.599504 1.531263 0.000000 4 H 3.545786 2.193785 1.094569 0.000000 5 H 2.852139 2.149026 1.095211 1.767875 0.000000 6 H 2.858620 2.175572 1.094066 1.779008 1.777214 7 C 2.586582 1.685997 2.596429 2.829531 3.564667 8 C 3.250295 2.168553 3.211016 3.164197 4.021488 9 C 3.723652 3.110376 4.426186 4.505347 5.075777 10 H 4.131570 3.496266 4.743304 4.766299 5.209442 11 H 4.716864 4.038412 5.244195 5.181348 5.989645 12 H 3.379290 3.235774 4.708671 5.016652 5.319722 13 H 3.967318 2.613804 3.222057 2.820519 3.984126 14 H 3.301356 2.265286 2.511308 2.509300 3.597993 15 H 2.532501 2.291500 3.359817 3.795949 4.254788 16 H 2.136094 1.103692 2.137663 2.502355 2.434780 17 H 1.094330 2.197004 3.546844 4.377244 3.842545 18 H 1.093775 2.177056 2.866579 3.866620 3.223852 19 H 1.095383 2.145899 2.839370 3.836194 2.653882 6 7 8 9 10 6 H 0.000000 7 C 2.822596 0.000000 8 C 3.805998 1.412497 0.000000 9 C 5.066607 2.563754 1.469450 0.000000 10 H 5.550254 3.386272 2.146791 1.095173 0.000000 11 H 5.813565 3.130828 2.050587 1.107457 1.752048 12 H 5.226845 2.743302 2.155641 1.092122 1.811785 13 H 3.939411 2.146035 1.091887 2.192707 2.486399 14 H 2.477844 1.087976 2.140070 3.477208 4.269898 15 H 3.380305 1.088324 2.136795 2.781200 3.738866 16 H 3.060484 2.335789 2.096773 2.756131 2.800471 17 H 3.865959 2.827043 3.237749 3.269183 3.682907 18 H 2.692029 2.805359 3.832765 4.435089 5.012182 19 H 3.196046 3.555163 4.056431 4.468390 4.654727 11 12 13 14 15 11 H 0.000000 12 H 1.774872 0.000000 13 H 2.558136 3.105188 0.000000 14 H 3.866512 3.778372 2.451086 0.000000 15 H 3.287030 2.546396 3.082375 1.822925 0.000000 16 H 3.762736 3.062432 2.340854 3.016165 3.010342 17 H 4.249913 2.664585 4.123953 3.758168 2.508901 18 H 5.315429 4.015107 4.583449 3.293579 2.515742 19 H 5.529438 4.166171 4.623726 4.195735 3.619271 16 17 18 19 16 H 0.000000 17 H 2.494635 0.000000 18 H 3.059838 1.779116 0.000000 19 H 2.435528 1.767370 1.778020 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127478 1.517781 -0.066185 2 6 0 -0.743761 0.068634 0.251958 3 6 0 -1.899914 -0.932239 0.331518 4 1 0 -1.555418 -1.946744 0.555531 5 1 0 -2.575047 -0.624876 1.137254 6 1 0 -2.463268 -0.951186 -0.606167 7 6 0 0.288633 -0.445324 -0.977917 8 6 0 1.282680 -0.661879 0.001940 9 6 0 2.358055 0.276229 0.352378 10 1 0 2.536846 0.334490 1.431286 11 1 0 3.273967 -0.178109 -0.073230 12 1 0 2.242298 1.265974 -0.094539 13 1 0 1.243845 -1.601130 0.557383 14 1 0 -0.158179 -1.326135 -1.434231 15 1 0 0.457353 0.372649 -1.675701 16 1 0 -0.244579 0.073164 1.236302 17 1 0 -0.259347 2.183464 -0.093969 18 1 0 -1.650901 1.581022 -1.024502 19 1 0 -1.796852 1.878205 0.722420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2421537 2.2391461 1.8918138 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.9255022064 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611647/Gau-14861.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) = -236.168912657 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 116 NOA= 24 NOB= 24 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=34328762. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.68D-15 1.67D-09 XBig12= 8.09D+01 5.87D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.68D-15 1.67D-09 XBig12= 5.05D+00 4.48D-01. 57 vectors produced by pass 2 Test12= 3.68D-15 1.67D-09 XBig12= 2.04D-02 3.46D-02. 57 vectors produced by pass 3 Test12= 3.68D-15 1.67D-09 XBig12= 2.29D-05 5.82D-04. 57 vectors produced by pass 4 Test12= 3.68D-15 1.67D-09 XBig12= 1.16D-08 1.44D-05. 18 vectors produced by pass 5 Test12= 3.68D-15 1.67D-09 XBig12= 4.68D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 3.68D-15 1.67D-09 XBig12= 1.72D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 306 with 60 vectors. Isotropic polarizability for W= 0.000000 65.74 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.48356 -10.42277 -10.40694 -10.38898 -10.35027 Alpha occ. eigenvalues -- -10.34829 -1.05465 -0.96725 -0.90187 -0.86162 Alpha occ. eigenvalues -- -0.78994 -0.75916 -0.69217 -0.65065 -0.63239 Alpha occ. eigenvalues -- -0.62495 -0.59830 -0.59122 -0.58032 -0.56714 Alpha occ. eigenvalues -- -0.54198 -0.52518 -0.51973 -0.50839 Alpha virt. eigenvalues -- -0.28205 -0.09798 -0.07687 -0.07043 -0.05961 Alpha virt. eigenvalues -- -0.03843 -0.03176 -0.01888 -0.01497 0.00318 Alpha virt. eigenvalues -- 0.00864 0.01182 0.03229 0.03951 0.04806 Alpha virt. eigenvalues -- 0.06617 0.07544 0.11301 0.13671 0.28568 Alpha virt. eigenvalues -- 0.29247 0.30749 0.34622 0.35356 0.38452 Alpha virt. eigenvalues -- 0.41922 0.42474 0.44098 0.45307 0.49584 Alpha virt. eigenvalues -- 0.53713 0.54847 0.56346 0.59874 0.61049 Alpha virt. eigenvalues -- 0.62915 0.64738 0.65231 0.69018 0.69954 Alpha virt. eigenvalues -- 0.72475 0.73466 0.73881 0.74752 0.76151 Alpha virt. eigenvalues -- 0.77987 0.78662 0.81217 0.81882 0.84123 Alpha virt. eigenvalues -- 0.91290 0.95734 1.05399 1.14801 1.21755 Alpha virt. eigenvalues -- 1.30087 1.31423 1.39657 1.48315 1.51743 Alpha virt. eigenvalues -- 1.53635 1.55045 1.67733 1.71167 1.71348 Alpha virt. eigenvalues -- 1.76448 1.79771 1.84295 1.86423 1.88417 Alpha virt. eigenvalues -- 1.91089 1.92948 1.98496 2.05877 2.07915 Alpha virt. eigenvalues -- 2.09574 2.11054 2.15317 2.23365 2.25517 Alpha virt. eigenvalues -- 2.27819 2.29378 2.43073 2.48502 2.53667 Alpha virt. eigenvalues -- 2.57676 3.90143 3.98126 4.12536 4.14063 Alpha virt. eigenvalues -- 4.22253 4.37511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095332 0.353608 -0.045938 0.003789 -0.002270 -0.003576 2 C 0.353608 5.107864 0.353179 -0.028841 -0.030380 -0.032272 3 C -0.045938 0.353179 5.096726 0.372248 0.377336 0.380791 4 H 0.003789 -0.028841 0.372248 0.522380 -0.022791 -0.026200 5 H -0.002270 -0.030380 0.377336 -0.022791 0.487842 -0.023129 6 H -0.003576 -0.032272 0.380791 -0.026200 -0.023129 0.502041 7 C -0.027278 0.195888 -0.029372 -0.003134 0.004103 -0.007930 8 C -0.013380 0.041780 -0.012186 -0.000899 0.000441 0.000981 9 C 0.000845 -0.011010 0.000573 0.000045 -0.000004 -0.000023 10 H 0.000133 -0.001555 0.000044 0.000003 -0.000005 0.000000 11 H -0.000024 0.000981 -0.000024 -0.000001 0.000000 0.000001 12 H 0.000700 -0.001277 0.000020 -0.000001 -0.000000 0.000000 13 H 0.000444 -0.004541 0.000749 0.001317 -0.000067 -0.000033 14 H 0.001199 -0.022237 -0.003259 0.001017 0.000248 0.001863 15 H -0.003106 -0.023010 0.001536 -0.000004 -0.000097 0.000291 16 H -0.038269 0.360362 -0.038635 -0.002320 -0.004523 0.004534 17 H 0.370919 -0.028515 0.003787 -0.000136 -0.000011 -0.000014 18 H 0.381164 -0.031615 -0.003566 -0.000015 -0.000293 0.003523 19 H 0.377820 -0.031045 -0.002317 -0.000004 0.002526 -0.000300 7 8 9 10 11 12 1 C -0.027278 -0.013380 0.000845 0.000133 -0.000024 0.000700 2 C 0.195888 0.041780 -0.011010 -0.001555 0.000981 -0.001277 3 C -0.029372 -0.012186 0.000573 0.000044 -0.000024 0.000020 4 H -0.003134 -0.000899 0.000045 0.000003 -0.000001 -0.000001 5 H 0.004103 0.000441 -0.000004 -0.000005 0.000000 -0.000000 6 H -0.007930 0.000981 -0.000023 0.000000 0.000001 0.000000 7 C 5.193255 0.387580 -0.040000 0.002863 -0.000710 -0.003340 8 C 0.387580 4.950969 0.375128 -0.026084 -0.019836 -0.035180 9 C -0.040000 0.375128 5.131307 0.368161 0.348699 0.379120 10 H 0.002863 -0.026084 0.368161 0.453136 -0.017892 -0.020460 11 H -0.000710 -0.019836 0.348699 -0.017892 0.443857 -0.017597 12 H -0.003340 -0.035180 0.379120 -0.020460 -0.017597 0.461783 13 H -0.037628 0.362747 -0.035781 -0.002306 -0.000455 0.003287 14 H 0.373816 -0.025814 0.003064 -0.000074 -0.000189 0.000074 15 H 0.381117 -0.034056 -0.004488 0.000128 0.000036 0.003300 16 H -0.062189 0.021001 -0.003371 0.000418 0.000145 -0.000044 17 H -0.002576 -0.001687 0.000944 0.000038 -0.000019 0.002096 18 H -0.008481 0.001215 -0.000031 0.000000 0.000001 -0.000026 19 H 0.004065 0.000508 -0.000090 -0.000016 0.000001 -0.000015 13 14 15 16 17 18 1 C 0.000444 0.001199 -0.003106 -0.038269 0.370919 0.381164 2 C -0.004541 -0.022237 -0.023010 0.360362 -0.028515 -0.031615 3 C 0.000749 -0.003259 0.001536 -0.038635 0.003787 -0.003566 4 H 0.001317 0.001017 -0.000004 -0.002320 -0.000136 -0.000015 5 H -0.000067 0.000248 -0.000097 -0.004523 -0.000011 -0.000293 6 H -0.000033 0.001863 0.000291 0.004534 -0.000014 0.003523 7 C -0.037628 0.373816 0.381117 -0.062189 -0.002576 -0.008481 8 C 0.362747 -0.025814 -0.034056 0.021001 -0.001687 0.001215 9 C -0.035781 0.003064 -0.004488 -0.003371 0.000944 -0.000031 10 H -0.002306 -0.000074 0.000128 0.000418 0.000038 0.000000 11 H -0.000455 -0.000189 0.000036 0.000145 -0.000019 0.000001 12 H 0.003287 0.000074 0.003300 -0.000044 0.002096 -0.000026 13 H 0.454940 -0.003957 0.003286 -0.001578 0.000004 -0.000017 14 H -0.003957 0.446854 -0.021867 0.002535 -0.000005 0.000359 15 H 0.003286 -0.021867 0.455157 0.002258 0.001193 0.001367 16 H -0.001578 0.002535 0.002258 0.550481 -0.002643 0.004553 17 H 0.000004 -0.000005 0.001193 -0.002643 0.524146 -0.026314 18 H -0.000017 0.000359 0.001367 0.004553 -0.026314 0.500664 19 H 0.000010 -0.000096 0.000236 -0.004496 -0.022944 -0.023195 19 1 C 0.377820 2 C -0.031045 3 C -0.002317 4 H -0.000004 5 H 0.002526 6 H -0.000300 7 C 0.004065 8 C 0.000508 9 C -0.000090 10 H -0.000016 11 H 0.000001 12 H -0.000015 13 H 0.000010 14 H -0.000096 15 H 0.000236 16 H -0.004496 17 H -0.022944 18 H -0.023195 19 H 0.486940 Mulliken charges: 1 1 C -0.452112 2 C -0.167366 3 C -0.451691 4 H 0.183547 5 H 0.211074 6 H 0.199452 7 C -0.320048 8 C 0.026771 9 C -0.513088 10 H 0.243468 11 H 0.263028 12 H 0.227560 13 H 0.259578 14 H 0.246465 15 H 0.236723 16 H 0.211782 17 H 0.181737 18 H 0.200705 19 H 0.212413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.142744 2 C 0.044416 3 C 0.142382 7 C 0.163140 8 C 0.286349 9 C 0.220968 APT charges: 1 1 C -0.009801 2 C 0.195802 3 C 0.003983 4 H 0.025355 5 H 0.021340 6 H 0.014106 7 C -0.227951 8 C 0.615114 9 C -0.246523 10 H 0.106268 11 H 0.140256 12 H 0.069814 13 H 0.060039 14 H 0.091924 15 H 0.069876 16 H 0.002433 17 H 0.024646 18 H 0.016715 19 H 0.026605 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058164 2 C 0.198236 3 C 0.064785 7 C -0.066151 8 C 0.675153 9 C 0.069815 Electronic spatial extent (au): = 732.6431 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5099 Y= -0.9140 Z= 0.1530 Tot= 2.6756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2610 YY= -32.0866 ZZ= -33.8396 XY= -1.0414 XZ= 0.6806 YZ= -0.0973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1347 YY= -2.6908 ZZ= -4.4439 XY= -1.0414 XZ= 0.6806 YZ= -0.0973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.3564 YYY= -1.8163 ZZZ= -0.6553 XYY= 0.6682 XXY= -1.2702 XXZ= 4.7943 XZZ= 0.4562 YZZ= -0.3041 YYZ= -0.1982 XYZ= -0.8582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -487.8366 YYYY= -226.0770 ZZZZ= -112.8627 XXXY= -2.5867 XXXZ= 1.6984 YYYX= -3.0966 YYYZ= -1.2233 ZZZX= 4.8007 ZZZY= 1.0726 XXYY= -127.8372 XXZZ= -107.1653 YYZZ= -57.4035 XXYZ= 1.1468 YYXZ= -0.0439 ZZXY= 0.0604 N-N= 2.499255022064D+02 E-N=-1.034827079390D+03 KE= 2.337509968036D+02 Exact polarizability: 84.527 -2.102 58.935 1.035 -0.224 53.763 Approx polarizability: 117.003 -7.146 81.336 1.326 0.151 79.418 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 --- -6.3815 -5.8887 -0.0011 -0.0008 -0.0007 5.6568 Low frequencies --- 52.2296 139.6548 184.0049 Diagonal vibrational polarizability: 39.2563455 2.3464479 3.1980081 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 -- 52.2101 139.6544 184.0043 Red. masses -- 2.6116 3.0976 1.0389 Frc consts -- 0.0042 0.0356 0.0207 IR Inten -- 0.1036 13.3711 2.7314 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 0.11 -0.14 -0.00 0.01 -0.01 0.00 0.03 2 6 0.00 -0.08 0.01 -0.12 0.02 0.07 -0.00 0.00 0.01 3 6 -0.12 0.04 -0.10 -0.13 0.02 -0.12 0.01 -0.01 -0.01 4 1 -0.25 -0.00 -0.12 -0.18 0.01 -0.05 0.02 -0.01 -0.03 5 1 -0.14 0.10 -0.14 -0.26 0.02 -0.22 0.01 -0.04 0.01 6 1 -0.06 0.15 -0.14 0.02 0.02 -0.21 0.00 0.00 -0.00 7 6 -0.02 -0.16 0.03 0.02 0.02 0.17 -0.00 0.00 -0.01 8 6 0.03 0.02 0.02 0.15 0.01 0.04 -0.01 0.02 -0.01 9 6 -0.07 0.17 -0.07 0.23 -0.04 -0.13 0.01 -0.00 -0.02 10 1 -0.06 0.27 -0.08 0.38 -0.01 -0.15 -0.37 0.38 0.03 11 1 -0.03 0.24 -0.05 0.14 -0.14 -0.21 0.11 -0.32 0.54 12 1 -0.19 0.12 -0.14 0.25 -0.06 -0.17 0.31 -0.15 -0.42 13 1 0.16 0.05 0.08 0.17 0.03 0.09 -0.03 0.04 0.03 14 1 0.04 -0.25 0.14 0.06 -0.01 0.18 -0.02 0.00 -0.00 15 1 -0.12 -0.22 -0.06 -0.00 -0.00 0.13 -0.01 -0.00 -0.02 16 1 -0.05 -0.22 0.04 -0.20 0.00 0.10 0.00 -0.01 0.00 17 1 0.26 -0.12 0.16 -0.17 0.04 0.13 -0.01 0.01 0.05 18 1 0.20 0.11 0.11 -0.02 -0.02 -0.06 -0.01 0.02 0.03 19 1 0.22 0.02 0.12 -0.26 -0.04 -0.08 -0.01 -0.02 0.04 4 5 6 A A A Frequencies -- 251.1963 258.9264 275.0652 Red. masses -- 1.5263 1.3253 1.0707 Frc consts -- 0.0567 0.0523 0.0477 IR Inten -- 1.4118 0.4142 2.4114 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.00 -0.03 -0.05 0.03 0.02 0.01 2 6 0.02 0.02 -0.04 -0.01 -0.01 0.04 -0.00 0.01 0.01 3 6 0.06 -0.04 -0.03 -0.05 0.04 0.06 0.03 -0.03 0.01 4 1 0.17 -0.09 -0.39 -0.08 -0.03 -0.24 0.05 0.07 0.43 5 1 0.21 -0.30 0.18 0.14 -0.09 0.26 -0.19 0.19 -0.25 6 1 -0.11 0.17 0.06 -0.25 0.29 0.17 0.25 -0.37 -0.11 7 6 -0.01 -0.01 0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.01 8 6 -0.11 0.04 0.13 0.08 -0.04 -0.09 -0.02 -0.01 -0.01 9 6 -0.00 -0.02 -0.06 -0.01 0.02 0.03 -0.03 -0.00 -0.02 10 1 0.21 0.06 -0.11 -0.14 -0.02 0.06 -0.03 0.01 -0.02 11 1 -0.13 -0.13 -0.23 0.09 0.12 0.14 -0.02 0.00 -0.02 12 1 0.01 -0.04 -0.13 -0.05 0.03 0.07 -0.04 -0.01 -0.02 13 1 -0.20 0.12 0.25 0.15 -0.09 -0.16 -0.03 -0.01 -0.02 14 1 -0.01 -0.02 0.03 -0.01 0.01 -0.02 -0.04 0.03 -0.02 15 1 0.08 -0.06 -0.01 -0.04 0.03 0.02 -0.01 0.02 0.01 16 1 0.00 0.02 -0.02 0.00 0.01 0.02 -0.01 0.01 0.02 17 1 -0.00 0.07 0.32 -0.05 0.05 0.33 0.02 0.06 0.41 18 1 0.26 0.12 -0.11 0.35 -0.00 -0.23 0.36 0.12 -0.16 19 1 -0.20 -0.09 -0.12 -0.34 -0.13 -0.28 -0.26 -0.10 -0.17 7 8 9 A A A Frequencies -- 356.2260 363.3629 414.3676 Red. masses -- 2.8198 2.1542 2.2083 Frc consts -- 0.2108 0.1676 0.2234 IR Inten -- 1.1108 5.1330 7.8657 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 -0.06 0.11 0.05 -0.09 -0.02 0.17 0.03 2 6 -0.08 -0.12 -0.07 -0.08 0.05 0.18 -0.10 0.08 -0.11 3 6 -0.14 -0.09 0.10 0.05 -0.12 -0.05 0.03 -0.08 0.01 4 1 -0.15 -0.09 0.16 0.24 -0.09 -0.20 0.29 -0.00 -0.02 5 1 -0.03 0.01 0.15 -0.08 -0.40 -0.04 0.06 -0.23 0.10 6 1 -0.24 -0.16 0.16 0.12 -0.07 -0.09 -0.08 -0.23 0.08 7 6 -0.05 0.12 -0.03 -0.06 0.07 0.09 -0.08 -0.13 0.01 8 6 -0.04 0.19 0.00 0.00 -0.05 -0.04 0.08 0.02 -0.07 9 6 0.12 0.00 0.05 -0.05 0.00 -0.04 0.06 -0.01 0.07 10 1 0.17 -0.12 0.05 -0.10 0.04 -0.03 -0.04 -0.19 0.10 11 1 -0.01 -0.22 -0.01 0.01 0.07 0.03 0.10 0.04 0.11 12 1 0.37 0.06 0.11 -0.11 -0.01 -0.05 0.11 0.06 0.21 13 1 -0.08 0.17 -0.03 0.06 -0.09 -0.10 0.14 0.02 -0.05 14 1 0.13 0.05 -0.08 -0.16 0.15 0.04 0.01 -0.29 0.22 15 1 -0.13 0.15 -0.02 -0.09 0.14 0.16 -0.18 -0.29 -0.20 16 1 -0.07 -0.13 -0.07 -0.13 0.07 0.18 -0.08 0.06 -0.12 17 1 0.30 -0.27 -0.02 0.25 -0.14 -0.25 0.06 0.07 0.12 18 1 0.23 0.04 -0.10 0.12 -0.06 -0.10 -0.03 0.38 0.06 19 1 0.17 0.10 -0.11 0.20 0.37 -0.16 0.05 0.12 0.12 10 11 12 A A A Frequencies -- 455.4671 540.3478 808.3429 Red. masses -- 2.1289 5.7784 1.2261 Frc consts -- 0.2602 0.9940 0.4720 IR Inten -- 12.9913 99.5216 32.9140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.01 -0.03 0.06 0.03 0.01 -0.03 0.00 2 6 0.08 0.02 0.15 -0.19 0.09 0.27 -0.00 0.01 -0.01 3 6 0.07 0.05 -0.06 -0.10 -0.05 0.05 -0.01 -0.01 -0.00 4 1 -0.02 0.01 -0.13 -0.02 -0.03 0.03 -0.03 -0.02 -0.00 5 1 -0.07 -0.00 -0.15 -0.14 -0.16 0.07 -0.02 0.00 -0.01 6 1 0.23 0.20 -0.16 -0.11 -0.04 0.06 0.00 0.01 -0.01 7 6 -0.11 -0.08 -0.04 0.39 -0.15 -0.34 -0.04 0.03 -0.02 8 6 -0.07 0.15 -0.07 -0.07 0.05 -0.01 -0.02 -0.03 -0.00 9 6 0.06 -0.02 0.06 0.03 -0.01 -0.01 0.12 -0.02 -0.02 10 1 0.01 -0.24 0.08 0.08 -0.01 -0.03 -0.23 0.04 0.04 11 1 -0.02 -0.13 0.02 -0.04 0.00 -0.14 0.42 0.51 0.14 12 1 0.27 0.08 0.22 0.04 0.01 0.03 -0.25 0.01 0.11 13 1 -0.08 0.15 -0.05 -0.31 0.17 0.17 -0.42 0.17 0.32 14 1 -0.13 -0.21 0.25 0.11 -0.10 -0.14 -0.23 0.08 0.07 15 1 -0.38 -0.17 -0.21 0.26 -0.06 -0.25 0.07 -0.06 -0.09 16 1 0.09 0.01 0.14 -0.17 0.09 0.21 0.00 0.05 -0.01 17 1 -0.10 0.04 -0.04 0.05 -0.04 0.04 0.02 -0.05 0.03 18 1 0.04 -0.27 -0.05 -0.03 0.09 0.04 0.00 0.01 0.01 19 1 -0.12 -0.06 -0.12 0.01 0.20 0.01 0.03 -0.05 0.02 13 14 15 A A A Frequencies -- 852.1122 935.7355 948.1141 Red. masses -- 2.6704 2.0167 1.2563 Frc consts -- 1.1424 1.0404 0.6654 IR Inten -- 2.8726 9.9551 1.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 -0.02 -0.02 0.01 0.01 -0.09 0.02 -0.03 2 6 0.20 -0.06 0.03 -0.05 -0.01 0.01 -0.02 -0.07 0.01 3 6 -0.13 -0.17 0.04 0.04 0.05 -0.01 0.08 -0.03 0.03 4 1 -0.44 -0.30 -0.05 0.11 0.07 -0.01 -0.39 -0.20 -0.06 5 1 -0.22 -0.05 -0.09 0.02 0.00 -0.01 0.02 0.21 -0.12 6 1 0.04 0.10 -0.07 0.06 0.01 -0.01 0.21 0.36 -0.06 7 6 -0.03 -0.01 -0.03 -0.11 -0.09 -0.10 -0.00 -0.01 0.01 8 6 -0.02 -0.02 0.02 -0.06 -0.09 0.04 0.00 0.00 -0.00 9 6 0.04 0.01 0.01 0.15 0.09 0.10 -0.01 0.00 -0.01 10 1 0.03 0.09 0.01 0.38 0.43 0.05 -0.03 -0.05 -0.00 11 1 0.05 0.06 0.00 0.06 0.08 -0.08 -0.01 -0.02 0.01 12 1 -0.03 -0.01 -0.01 0.04 -0.01 -0.10 0.03 0.02 0.02 13 1 -0.00 -0.05 -0.04 0.10 -0.25 -0.20 0.01 0.03 0.04 14 1 -0.01 0.01 -0.09 -0.14 0.12 -0.49 0.02 0.00 -0.04 15 1 0.00 0.01 -0.01 -0.09 0.20 0.24 -0.00 0.02 0.04 16 1 0.26 -0.08 0.02 0.01 -0.10 -0.01 0.09 0.29 -0.05 17 1 -0.20 0.48 -0.18 0.04 -0.08 -0.02 0.22 -0.36 0.15 18 1 -0.03 -0.11 -0.04 0.04 -0.03 -0.03 0.03 0.42 -0.06 19 1 -0.16 0.14 -0.12 -0.03 0.13 -0.05 0.11 0.21 0.05 16 17 18 A A A Frequencies -- 968.4295 972.2628 1032.9743 Red. masses -- 1.1671 1.2684 1.2854 Frc consts -- 0.6449 0.7064 0.8081 IR Inten -- 2.8121 0.9593 1.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.04 0.06 0.06 0.00 0.02 -0.01 2 6 -0.01 -0.02 0.00 -0.01 -0.05 0.01 -0.03 -0.04 -0.01 3 6 0.03 -0.00 -0.02 0.06 0.01 -0.06 0.01 0.05 0.04 4 1 -0.06 -0.02 0.05 -0.05 0.02 0.15 0.13 0.06 -0.09 5 1 0.13 0.12 0.02 0.36 0.30 0.08 -0.15 -0.14 -0.02 6 1 -0.07 0.00 0.04 -0.22 -0.07 0.11 0.19 0.05 -0.07 7 6 0.03 0.07 -0.01 0.00 -0.03 0.01 0.01 -0.03 0.02 8 6 0.00 0.01 0.01 -0.01 0.02 0.00 -0.05 0.06 0.04 9 6 0.01 -0.05 0.05 -0.00 -0.01 -0.05 0.02 -0.06 -0.07 10 1 0.16 0.33 -0.00 -0.17 -0.18 -0.01 -0.25 -0.07 -0.01 11 1 0.02 0.11 -0.10 0.06 0.02 0.07 0.20 0.18 0.10 12 1 -0.31 -0.21 -0.22 0.05 0.08 0.12 -0.19 -0.02 0.08 13 1 -0.17 -0.17 -0.30 0.03 0.09 0.14 0.03 -0.07 -0.18 14 1 0.18 -0.19 0.36 0.02 0.02 -0.09 0.62 -0.21 -0.25 15 1 -0.29 -0.12 -0.31 0.09 0.03 0.10 -0.20 0.18 0.23 16 1 -0.03 -0.08 0.02 -0.12 -0.38 0.07 0.03 -0.04 -0.02 17 1 0.04 -0.07 -0.03 0.03 -0.04 -0.16 -0.03 0.07 -0.01 18 1 0.06 -0.04 -0.03 0.14 -0.24 -0.07 -0.02 0.00 0.00 19 1 -0.03 0.15 -0.06 -0.15 0.42 -0.20 -0.01 -0.03 -0.00 19 20 21 A A A Frequencies -- 1038.4231 1084.9775 1173.8933 Red. masses -- 1.2808 1.3726 2.2389 Frc consts -- 0.8138 0.9520 1.8178 IR Inten -- 99.1750 12.3619 1.1994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.08 0.01 0.03 -0.02 0.02 -0.10 0.07 2 6 -0.01 0.02 -0.04 -0.00 -0.04 0.02 0.03 0.26 -0.02 3 6 -0.02 0.03 0.07 0.01 0.02 -0.00 -0.03 -0.13 -0.05 4 1 0.12 0.03 -0.15 0.06 0.04 0.00 -0.31 -0.19 0.10 5 1 -0.30 -0.24 -0.07 0.02 -0.02 0.02 0.15 0.25 -0.03 6 1 0.26 0.07 -0.11 0.00 -0.03 0.00 -0.25 0.03 0.08 7 6 -0.03 0.03 -0.03 -0.03 -0.02 -0.00 -0.04 -0.06 0.02 8 6 0.06 -0.02 -0.00 0.12 -0.01 -0.08 0.01 0.05 -0.02 9 6 -0.03 -0.00 0.01 -0.05 -0.03 0.07 -0.00 -0.05 0.02 10 1 0.05 -0.01 0.00 0.15 0.08 0.02 0.00 0.09 0.01 11 1 -0.04 -0.04 -0.01 -0.13 -0.03 -0.14 0.01 0.07 -0.06 12 1 -0.00 -0.03 -0.05 -0.05 -0.15 -0.21 -0.14 -0.11 -0.09 13 1 -0.01 0.08 0.16 -0.38 0.36 0.50 0.04 0.05 -0.01 14 1 0.14 -0.06 -0.05 0.17 -0.01 -0.22 0.31 -0.08 -0.30 15 1 0.27 -0.17 -0.21 -0.36 0.20 0.18 -0.02 0.11 0.22 16 1 0.28 -0.09 -0.17 -0.01 -0.08 0.01 0.12 0.40 -0.07 17 1 0.10 -0.20 -0.12 -0.04 0.10 0.01 0.04 -0.13 -0.02 18 1 0.21 -0.26 -0.07 -0.06 0.07 0.01 0.13 -0.25 0.01 19 1 -0.12 0.38 -0.17 -0.00 -0.04 0.01 -0.01 0.07 -0.03 22 23 24 A A A Frequencies -- 1183.7833 1220.4899 1242.8467 Red. masses -- 1.6807 1.4372 1.5404 Frc consts -- 1.3877 1.2613 1.4019 IR Inten -- 1.1833 15.7783 0.6316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.01 -0.05 -0.00 -0.06 -0.01 0.00 -0.03 2 6 0.17 0.01 -0.01 0.07 -0.01 0.10 0.00 -0.02 0.01 3 6 -0.10 0.03 -0.03 -0.04 0.02 -0.06 0.00 0.01 0.02 4 1 0.27 0.16 0.00 0.13 0.10 0.10 0.03 0.01 -0.02 5 1 -0.06 -0.22 0.10 0.12 -0.03 0.10 -0.03 -0.01 -0.01 6 1 -0.15 -0.31 0.00 -0.17 -0.19 0.03 0.06 0.04 -0.02 7 6 0.06 -0.03 -0.01 -0.08 0.02 0.03 -0.02 -0.05 -0.00 8 6 0.00 0.02 0.03 -0.03 -0.01 -0.05 0.03 0.16 -0.01 9 6 -0.00 -0.02 -0.02 0.01 0.02 0.02 -0.00 -0.12 0.04 10 1 -0.08 -0.03 -0.00 0.07 0.05 0.01 -0.08 0.20 0.03 11 1 0.01 0.00 0.00 -0.00 0.02 -0.01 -0.00 0.08 -0.16 12 1 -0.05 -0.01 0.02 0.05 0.01 -0.01 -0.39 -0.26 -0.15 13 1 0.02 -0.02 -0.04 -0.13 -0.00 -0.04 0.42 0.15 -0.03 14 1 -0.24 0.08 0.07 0.47 -0.17 -0.16 -0.35 0.17 -0.10 15 1 -0.38 0.20 0.17 0.56 -0.23 -0.12 0.39 -0.07 0.06 16 1 0.04 0.11 0.05 0.10 -0.03 0.09 -0.08 -0.25 0.05 17 1 0.18 -0.38 0.06 0.05 -0.12 0.13 -0.00 0.00 0.04 18 1 0.13 0.22 -0.11 -0.04 0.26 -0.04 -0.04 0.12 -0.01 19 1 0.08 0.31 0.01 0.12 -0.03 0.10 0.04 -0.03 0.03 25 26 27 A A A Frequencies -- 1300.9891 1317.3094 1357.7730 Red. masses -- 1.5223 1.4237 1.1244 Frc consts -- 1.5181 1.4556 1.2213 IR Inten -- 6.1352 2.5349 13.7657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.03 0.04 0.06 0.00 -0.00 -0.03 2 6 -0.02 -0.03 0.06 -0.04 -0.14 -0.00 -0.06 0.02 0.04 3 6 -0.00 0.01 -0.05 -0.01 0.04 -0.05 -0.00 -0.01 -0.03 4 1 0.03 0.05 0.09 0.08 0.09 0.05 0.01 0.02 0.08 5 1 0.11 0.02 0.04 0.08 -0.06 0.06 0.05 0.01 0.00 6 1 -0.14 -0.09 0.03 -0.08 -0.13 0.00 -0.09 -0.01 0.02 7 6 -0.06 0.07 -0.11 0.02 -0.03 0.04 0.03 -0.02 0.04 8 6 0.03 -0.03 0.11 -0.02 0.04 -0.05 -0.01 0.02 0.00 9 6 -0.01 -0.04 -0.02 0.01 -0.01 0.02 0.01 0.01 -0.00 10 1 -0.01 -0.04 -0.02 -0.03 0.06 0.02 -0.04 -0.01 0.01 11 1 0.07 -0.00 0.11 -0.03 0.02 -0.08 -0.02 -0.03 -0.01 12 1 -0.11 -0.01 0.07 -0.03 -0.04 -0.05 -0.03 0.01 0.01 13 1 0.64 0.08 0.36 -0.09 0.02 -0.12 -0.11 -0.03 -0.08 14 1 0.09 -0.03 -0.09 -0.10 0.04 0.03 -0.13 0.04 0.11 15 1 -0.26 -0.03 -0.29 0.20 -0.01 0.11 -0.05 0.07 0.13 16 1 0.25 0.27 -0.07 0.17 0.81 -0.12 0.80 -0.30 -0.39 17 1 -0.01 0.04 0.04 -0.01 0.08 -0.13 -0.01 0.01 0.07 18 1 -0.04 0.01 0.02 0.04 -0.21 0.03 -0.07 0.06 0.01 19 1 0.01 -0.06 0.01 -0.13 0.02 -0.07 0.02 -0.03 0.01 28 29 30 A A A Frequencies -- 1394.6170 1427.3147 1433.0487 Red. masses -- 1.1864 1.1762 1.2000 Frc consts -- 1.3596 1.4118 1.4519 IR Inten -- 41.5877 19.2107 29.7803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.02 -0.08 0.01 -0.01 0.03 -0.01 2 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 3 6 -0.00 0.00 -0.00 -0.04 -0.04 0.00 0.06 0.05 -0.01 4 1 0.00 0.00 0.00 0.26 0.07 -0.01 -0.33 -0.08 0.04 5 1 -0.00 -0.01 0.01 0.14 0.22 0.04 -0.15 -0.27 -0.05 6 1 0.00 -0.00 -0.00 0.13 0.16 -0.10 -0.18 -0.20 0.13 7 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 8 6 -0.02 0.03 -0.01 0.04 0.03 0.03 0.07 0.04 0.04 9 6 -0.11 -0.06 -0.01 -0.01 0.01 -0.03 -0.01 0.02 -0.04 10 1 0.57 -0.00 -0.11 0.22 -0.12 -0.05 0.25 -0.17 -0.06 11 1 0.33 0.48 0.33 0.05 -0.17 0.30 0.05 -0.25 0.37 12 1 0.40 -0.04 -0.10 -0.24 0.01 0.05 -0.36 0.01 0.06 13 1 0.08 0.03 -0.02 -0.18 -0.05 -0.12 -0.25 -0.06 -0.16 14 1 -0.05 -0.01 0.06 -0.06 0.07 -0.12 -0.08 0.10 -0.20 15 1 0.04 0.04 0.08 0.02 -0.06 -0.05 0.00 -0.08 -0.08 16 1 0.04 -0.02 -0.02 0.00 0.08 0.00 -0.03 -0.01 0.02 17 1 0.02 -0.02 0.01 -0.27 0.32 -0.04 0.11 -0.12 0.01 18 1 -0.00 -0.03 -0.00 -0.02 0.35 0.06 0.01 -0.14 -0.02 19 1 -0.01 -0.02 0.01 0.03 0.35 -0.17 -0.01 -0.16 0.07 31 32 33 A A A Frequencies -- 1451.4705 1474.1369 1506.0800 Red. masses -- 1.1906 1.1490 1.0445 Frc consts -- 1.4778 1.4711 1.3959 IR Inten -- 1.4234 28.1731 0.1692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.04 2 6 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.00 -0.01 -0.00 3 6 -0.07 -0.06 0.01 0.00 0.00 0.01 0.00 0.01 0.04 4 1 0.39 0.10 -0.02 -0.01 -0.01 -0.01 0.01 -0.10 -0.47 5 1 0.22 0.34 0.09 -0.04 -0.02 -0.02 -0.01 0.29 -0.09 6 1 0.23 0.24 -0.17 -0.01 0.01 0.01 0.00 -0.36 0.03 7 6 0.00 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 -0.00 8 6 0.02 0.01 0.01 -0.06 -0.02 -0.09 -0.01 -0.00 -0.01 9 6 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.01 0.01 0.00 10 1 0.08 -0.04 -0.02 0.26 0.44 -0.07 0.02 -0.06 0.01 11 1 0.00 -0.11 0.12 -0.01 -0.29 0.23 0.01 -0.02 0.03 12 1 -0.13 0.01 0.04 -0.26 0.16 0.46 -0.05 -0.02 -0.05 13 1 -0.08 -0.01 -0.03 0.16 0.15 0.22 0.02 0.01 0.01 14 1 -0.03 0.05 -0.09 0.07 -0.15 0.28 -0.00 -0.02 0.05 15 1 -0.04 -0.04 -0.05 0.08 0.16 0.21 0.03 0.02 0.03 16 1 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.05 -0.01 17 1 0.25 -0.29 0.03 0.00 -0.01 -0.04 -0.03 0.07 0.51 18 1 0.04 -0.34 -0.07 0.03 0.00 -0.01 -0.20 -0.32 0.06 19 1 -0.01 -0.35 0.19 -0.01 -0.00 0.00 0.20 0.27 0.02 34 35 36 A A A Frequencies -- 1510.3077 1516.9969 1522.2501 Red. masses -- 1.0543 1.1298 1.0518 Frc consts -- 1.4170 1.5319 1.4360 IR Inten -- 6.3424 21.2336 9.8169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 -0.01 -0.01 2 6 -0.01 -0.02 0.00 -0.01 -0.00 0.02 -0.02 0.01 -0.01 3 6 0.03 -0.02 0.00 0.01 0.00 0.02 -0.02 0.02 -0.02 4 1 0.22 0.07 0.05 0.09 -0.03 -0.26 -0.25 -0.02 0.18 5 1 -0.28 0.07 -0.29 -0.11 0.21 -0.17 0.27 -0.23 0.32 6 1 -0.32 0.24 0.20 -0.14 -0.14 0.10 0.32 -0.06 -0.21 7 6 -0.00 0.00 -0.01 0.01 -0.01 0.04 0.00 -0.00 0.00 8 6 -0.01 -0.00 -0.00 0.04 0.02 0.02 0.02 0.00 0.01 9 6 0.01 0.01 0.01 -0.04 -0.06 -0.03 -0.01 -0.02 -0.01 10 1 0.02 -0.12 0.01 -0.09 0.45 -0.05 -0.03 0.16 -0.02 11 1 0.01 0.00 0.03 -0.03 0.05 -0.13 -0.02 0.01 -0.05 12 1 -0.04 -0.04 -0.11 0.24 0.17 0.39 0.09 0.06 0.13 13 1 0.02 0.01 0.02 -0.13 -0.04 -0.09 -0.05 -0.01 -0.03 14 1 0.00 -0.03 0.06 -0.04 0.18 -0.30 -0.03 0.04 -0.06 15 1 0.03 0.04 0.04 -0.13 -0.19 -0.22 -0.04 -0.03 -0.04 16 1 0.00 0.03 -0.01 0.05 0.01 -0.01 -0.01 0.00 -0.02 17 1 -0.16 0.18 -0.02 -0.02 0.01 -0.14 -0.17 0.20 0.15 18 1 0.40 -0.11 -0.24 0.10 0.09 -0.05 0.27 -0.19 -0.18 19 1 0.36 0.02 0.32 -0.01 -0.07 0.03 0.37 0.12 0.26 37 38 39 A A A Frequencies -- 1526.7242 1577.9105 2980.5661 Red. masses -- 1.0623 1.7624 1.0773 Frc consts -- 1.4588 2.5854 5.6385 IR Inten -- 11.8459 29.8859 20.7053 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 -0.02 0.01 0.00 -0.02 -0.04 0.00 -0.07 3 6 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.12 0.12 0.39 -0.03 0.01 0.08 -0.01 0.02 -0.00 5 1 -0.14 -0.20 -0.07 -0.03 -0.09 0.01 0.02 -0.01 -0.02 6 1 -0.15 0.40 0.07 -0.00 0.04 0.00 -0.03 -0.00 -0.04 7 6 -0.00 -0.00 0.00 0.10 -0.00 0.15 0.00 -0.00 0.00 8 6 0.03 0.01 0.01 -0.14 -0.02 -0.11 0.00 -0.00 -0.00 9 6 -0.01 -0.02 -0.01 0.04 0.03 0.03 0.01 -0.00 -0.00 10 1 -0.04 0.18 -0.02 0.16 -0.10 0.02 -0.00 -0.00 -0.06 11 1 -0.02 0.01 -0.05 0.04 -0.02 0.11 -0.17 0.08 0.08 12 1 0.09 0.07 0.16 -0.16 -0.08 -0.14 0.01 -0.04 0.02 13 1 -0.08 -0.02 -0.05 0.27 0.14 0.17 -0.00 0.02 -0.01 14 1 -0.02 0.03 -0.07 0.05 0.33 -0.43 -0.01 -0.00 0.00 15 1 -0.01 -0.04 -0.04 -0.32 -0.36 -0.38 -0.00 0.00 0.00 16 1 -0.06 0.03 0.02 0.02 -0.03 -0.03 0.43 0.01 0.87 17 1 0.05 -0.03 0.44 -0.01 0.01 0.05 -0.02 -0.01 0.00 18 1 -0.34 -0.23 0.16 -0.02 -0.02 0.01 -0.02 0.00 -0.04 19 1 0.01 0.23 -0.12 0.01 0.08 -0.02 0.02 -0.01 -0.02 40 41 42 A A A Frequencies -- 2990.8194 3064.0656 3067.1348 Red. masses -- 1.0607 1.0342 1.0349 Frc consts -- 5.5901 5.7206 5.7358 IR Inten -- 43.0429 4.2203 0.5047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.04 -0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.03 -0.02 0.01 -0.02 -0.02 0.00 4 1 -0.00 -0.00 0.00 -0.15 0.42 -0.09 -0.12 0.34 -0.08 5 1 0.00 -0.00 -0.00 0.29 -0.14 -0.35 0.22 -0.11 -0.26 6 1 -0.01 0.00 -0.01 0.22 0.00 0.37 0.17 0.00 0.29 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.06 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.01 0.02 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.78 -0.37 -0.36 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.03 0.17 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 16 1 0.09 0.00 0.19 0.00 0.00 0.00 -0.00 -0.00 -0.01 17 1 -0.00 0.00 0.00 0.28 0.20 -0.01 -0.37 -0.27 0.01 18 1 -0.01 0.00 -0.01 -0.16 0.01 -0.29 0.20 -0.02 0.37 19 1 0.01 -0.00 -0.00 -0.24 0.12 0.28 0.29 -0.15 -0.35 43 44 45 A A A Frequencies -- 3102.3279 3137.7421 3139.2984 Red. masses -- 1.0710 1.1030 1.1022 Frc consts -- 6.0732 6.3983 6.4001 IR Inten -- 2.4715 6.3398 1.2474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 0.04 0.05 0.01 -0.03 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.04 -0.05 -0.03 0.04 -0.05 -0.02 4 1 -0.00 0.00 -0.00 -0.15 0.44 -0.11 -0.17 0.48 -0.11 5 1 0.00 -0.00 -0.00 -0.31 0.14 0.37 -0.29 0.13 0.35 6 1 0.00 0.00 0.00 0.03 -0.01 0.04 -0.02 -0.01 -0.05 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.01 -0.05 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.14 0.04 0.82 0.00 0.00 0.01 -0.00 -0.00 -0.01 11 1 -0.20 0.09 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.05 0.44 -0.21 0.00 -0.01 0.00 -0.00 0.01 -0.00 13 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.08 -0.04 15 1 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.02 0.09 -0.07 16 1 0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 17 1 -0.01 -0.00 -0.00 0.38 0.29 -0.00 -0.39 -0.29 0.01 18 1 -0.00 0.00 -0.01 -0.06 0.00 -0.08 0.02 0.00 0.01 19 1 -0.00 0.00 0.00 0.31 -0.17 -0.37 -0.29 0.16 0.35 46 47 48 A A A Frequencies -- 3147.4406 3149.2989 3153.1710 Red. masses -- 1.0588 1.1051 1.1053 Frc consts -- 6.1799 6.4578 6.4745 IR Inten -- 2.2159 2.1623 8.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.02 0.01 0.03 -0.04 -0.02 -0.07 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 3 6 0.00 -0.00 -0.01 -0.02 0.02 -0.08 -0.01 0.00 -0.04 4 1 -0.01 0.03 -0.01 0.12 -0.34 0.06 0.04 -0.10 0.02 5 1 -0.06 0.03 0.07 -0.21 0.10 0.24 -0.12 0.06 0.13 6 1 0.04 0.00 0.06 0.39 0.01 0.65 0.16 0.01 0.27 7 6 -0.02 -0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 13 1 0.00 0.04 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.01 14 1 0.29 0.55 0.27 -0.03 -0.06 -0.03 -0.01 -0.02 -0.01 15 1 -0.10 -0.54 0.44 0.01 0.05 -0.04 0.00 0.02 -0.01 16 1 0.00 0.00 0.01 0.02 0.00 0.03 0.03 -0.00 0.07 17 1 -0.08 -0.06 0.00 -0.17 -0.13 0.01 0.30 0.22 -0.02 18 1 0.00 -0.00 0.00 -0.15 0.02 -0.28 0.36 -0.04 0.68 19 1 -0.05 0.03 0.06 0.05 -0.02 -0.05 -0.21 0.10 0.22 49 50 51 A A A Frequencies -- 3166.9890 3181.5826 3228.3222 Red. masses -- 1.0993 1.0984 1.1159 Frc consts -- 6.4964 6.5508 6.8524 IR Inten -- 0.3992 3.1230 1.1363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 5 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 6 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.03 -0.09 0.01 8 6 -0.00 -0.05 0.03 -0.00 -0.05 0.03 -0.00 -0.01 0.01 9 6 -0.01 0.04 -0.05 0.01 -0.05 0.05 0.00 -0.00 0.00 10 1 0.05 0.02 0.35 -0.06 -0.02 -0.36 -0.00 0.00 -0.01 11 1 0.03 -0.01 -0.03 -0.05 0.01 0.03 -0.00 0.00 0.00 12 1 0.07 -0.53 0.24 -0.07 0.56 -0.25 -0.00 0.02 -0.01 13 1 0.02 0.62 -0.37 0.03 0.58 -0.35 0.00 0.12 -0.07 14 1 -0.03 -0.07 -0.03 -0.04 -0.08 -0.04 0.30 0.57 0.29 15 1 -0.01 -0.03 0.02 -0.01 -0.04 0.03 0.10 0.52 -0.44 16 1 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 17 1 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 18 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.01 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 85.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 344.274761 805.995282 953.974002 X 0.999872 0.014689 0.006420 Y -0.014561 0.999703 -0.019527 Z -0.006705 0.019431 0.999789 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25158 0.10746 0.09079 Rotational constants (GHZ): 5.24215 2.23915 1.89181 Zero-point vibrational energy 464024.9 (Joules/Mol) 110.90461 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.12 200.93 264.74 361.42 372.54 (Kelvin) 395.76 512.53 522.80 596.18 655.32 777.44 1163.03 1226.00 1346.31 1364.12 1393.35 1398.87 1486.22 1494.06 1561.04 1688.97 1703.20 1756.01 1788.18 1871.83 1895.31 1953.53 2006.54 2053.59 2061.84 2088.34 2120.95 2166.91 2173.00 2182.62 2190.18 2196.62 2270.26 4288.37 4303.12 4408.51 4412.92 4463.56 4514.51 4516.75 4528.46 4531.14 4536.71 4556.59 4577.59 4644.84 Zero-point correction= 0.176738 (Hartree/Particle) Thermal correction to Energy= 0.185073 Thermal correction to Enthalpy= 0.186017 Thermal correction to Gibbs Free Energy= 0.144672 Sum of electronic and zero-point Energies= -235.992175 Sum of electronic and thermal Energies= -235.983840 Sum of electronic and thermal Enthalpies= -235.982896 Sum of electronic and thermal Free Energies= -236.024241 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.135 29.991 87.018 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.237 Rotational 0.889 2.981 27.073 Vibrational 114.357 24.029 20.707 Vibration 1 0.596 1.977 4.732 Vibration 2 0.615 1.914 2.809 Vibration 3 0.631 1.862 2.287 Vibration 4 0.663 1.761 1.722 Vibration 5 0.668 1.748 1.669 Vibration 6 0.677 1.719 1.564 Vibration 7 0.732 1.562 1.139 Vibration 8 0.737 1.548 1.108 Vibration 9 0.778 1.439 0.911 Vibration 10 0.814 1.349 0.779 Vibration 11 0.895 1.161 0.565 Q Log10(Q) Ln(Q) Total Bot 0.285507D-66 -66.544382 -153.224103 Total V=0 0.561387D+15 14.749262 33.961432 Vib (Bot) 0.502370D-79 -79.298977 -182.592642 Vib (Bot) 1 0.395858D+01 0.597539 1.375884 Vib (Bot) 2 0.145613D+01 0.163199 0.375780 Vib (Bot) 3 0.109003D+01 0.037439 0.086206 Vib (Bot) 4 0.776527D+00 -0.109844 -0.252924 Vib (Bot) 5 0.750537D+00 -0.124628 -0.286966 Vib (Bot) 6 0.700774D+00 -0.154422 -0.355570 Vib (Bot) 7 0.515822D+00 -0.287500 -0.661993 Vib (Bot) 8 0.503295D+00 -0.298178 -0.686579 Vib (Bot) 9 0.425569D+00 -0.371030 -0.854328 Vib (Bot) 10 0.374833D+00 -0.426163 -0.981276 Vib (Bot) 11 0.293112D+00 -0.532966 -1.227200 Vib (V=0) 0.987798D+02 1.994668 4.592893 Vib (V=0) 1 0.449003D+01 0.652249 1.501859 Vib (V=0) 2 0.203958D+01 0.309541 0.712744 Vib (V=0) 3 0.169924D+01 0.230254 0.530179 Vib (V=0) 4 0.142358D+01 0.153381 0.353173 Vib (V=0) 5 0.140183D+01 0.146697 0.337782 Vib (V=0) 6 0.136086D+01 0.133814 0.308119 Vib (V=0) 7 0.121838D+01 0.085783 0.197524 Vib (V=0) 8 0.120944D+01 0.082584 0.190158 Vib (V=0) 9 0.115659D+01 0.063179 0.145475 Vib (V=0) 10 0.112490D+01 0.051114 0.117694 Vib (V=0) 11 0.107958D+01 0.033255 0.076574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308575D+08 7.489361 17.244892 Rotational 0.184176D+06 5.265233 12.123646 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013011 0.000012485 0.000009806 2 6 -0.000015169 -0.000022405 -0.000022327 3 6 0.000023407 -0.000013254 0.000025122 4 1 -0.000000039 0.000005973 -0.000002465 5 1 -0.000000938 0.000010768 0.000002907 6 1 -0.000004805 -0.000006984 -0.000001970 7 6 0.000029554 0.000067876 0.000015911 8 6 -0.000000139 -0.000051383 -0.000009944 9 6 -0.000017937 0.000069010 0.000009337 10 1 -0.000012486 -0.000001385 -0.000002082 11 1 -0.000007236 -0.000029240 -0.000007695 12 1 -0.000000699 -0.000020381 -0.000003377 13 1 -0.000006012 0.000006582 0.000006580 14 1 0.000001117 -0.000006965 0.000003734 15 1 0.000006399 -0.000009467 0.000005523 16 1 0.000014281 0.000003557 -0.000016986 17 1 0.000006011 -0.000002879 -0.000003952 18 1 -0.000002778 -0.000011036 -0.000008503 19 1 0.000000478 -0.000000872 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069010 RMS 0.000018527 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049656 RMS 0.000010948 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 --- 0.00116 0.00247 0.00324 0.00359 0.01774 Eigenvalues --- 0.01836 0.02263 0.03668 0.04036 0.04209 Eigenvalues --- 0.04592 0.04649 0.04751 0.04836 0.04902 Eigenvalues --- 0.05062 0.05587 0.06096 0.09448 0.10596 Eigenvalues --- 0.11665 0.12016 0.12469 0.12564 0.12812 Eigenvalues --- 0.13106 0.13482 0.13664 0.14651 0.15064 Eigenvalues --- 0.17414 0.18047 0.18478 0.18518 0.28560 Eigenvalues --- 0.29579 0.31849 0.32303 0.33812 0.34147 Eigenvalues --- 0.34257 0.34317 0.34417 0.34758 0.35025 Eigenvalues --- 0.35083 0.35481 0.35588 0.35777 0.36079 Eigenvalues --- 0.44143 Angle between quadratic step and forces= 69.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042635 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89596 -0.00000 0.00000 -0.00006 -0.00006 2.89590 R2 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06798 R3 2.06693 -0.00001 0.00000 -0.00002 -0.00002 2.06691 R4 2.06997 0.00000 0.00000 0.00001 0.00001 2.06999 R5 2.89367 0.00003 0.00000 0.00011 0.00011 2.89378 R6 3.18607 0.00003 0.00000 0.00045 0.00045 3.18652 R7 2.08567 -0.00001 0.00000 -0.00005 -0.00005 2.08562 R8 2.06843 -0.00000 0.00000 -0.00002 -0.00002 2.06842 R9 2.06965 -0.00001 0.00000 -0.00003 -0.00003 2.06962 R10 2.06748 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.66923 0.00005 0.00000 0.00002 0.00002 2.66926 R12 2.05598 0.00000 0.00000 -0.00001 -0.00001 2.05597 R13 2.05663 -0.00001 0.00000 -0.00004 -0.00004 2.05660 R14 2.77686 0.00003 0.00000 0.00012 0.00012 2.77698 R15 2.06337 0.00000 0.00000 0.00001 0.00001 2.06337 R16 2.06958 0.00001 0.00000 0.00005 0.00005 2.06963 R17 2.09279 -0.00002 0.00000 -0.00010 -0.00010 2.09269 R18 2.06381 -0.00000 0.00000 -0.00002 -0.00002 2.06379 A1 1.96261 0.00001 0.00000 0.00008 0.00008 1.96268 A2 1.93520 0.00001 0.00000 0.00014 0.00014 1.93533 A3 1.89094 -0.00001 0.00000 -0.00008 -0.00008 1.89086 A4 1.89886 -0.00001 0.00000 -0.00000 -0.00000 1.89886 A5 1.87853 -0.00000 0.00000 -0.00006 -0.00006 1.87846 A6 1.89580 -0.00001 0.00000 -0.00009 -0.00009 1.89572 A7 2.02619 0.00001 0.00000 0.00010 0.00010 2.02629 A8 1.86518 0.00001 0.00000 0.00009 0.00009 1.86527 A9 1.86975 -0.00001 0.00000 -0.00011 -0.00011 1.86964 A10 1.87652 -0.00002 0.00000 -0.00022 -0.00022 1.87630 A11 1.87322 0.00001 0.00000 0.00005 0.00005 1.87327 A12 1.95507 0.00000 0.00000 0.00009 0.00009 1.95516 A13 1.95931 -0.00000 0.00000 -0.00005 -0.00005 1.95926 A14 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A15 1.93432 0.00000 0.00000 -0.00003 -0.00003 1.93429 A16 1.87923 0.00000 0.00000 0.00006 0.00006 1.87929 A17 1.89802 0.00000 0.00000 0.00002 0.00002 1.89804 A18 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A19 1.54243 -0.00000 0.00000 -0.00024 -0.00024 1.54218 A20 1.87682 -0.00001 0.00000 -0.00011 -0.00011 1.87671 A21 1.91083 -0.00000 0.00000 -0.00013 -0.00013 1.91070 A22 2.04412 -0.00000 0.00000 -0.00000 -0.00000 2.04412 A23 2.03857 0.00001 0.00000 0.00020 0.00020 2.03877 A24 1.98584 0.00000 0.00000 0.00013 0.00013 1.98597 A25 2.19270 0.00002 0.00000 0.00015 0.00015 2.19284 A26 2.04850 -0.00001 0.00000 -0.00005 -0.00005 2.04844 A27 2.04191 -0.00001 0.00000 -0.00009 -0.00009 2.04182 A28 1.96966 0.00000 0.00000 -0.00012 -0.00012 1.96955 A29 1.82522 0.00002 0.00000 0.00022 0.00022 1.82544 A30 1.98603 0.00000 0.00000 0.00004 0.00004 1.98607 A31 1.83943 -0.00002 0.00000 -0.00020 -0.00020 1.83922 A32 1.95221 -0.00001 0.00000 -0.00019 -0.00019 1.95203 A33 1.87778 0.00001 0.00000 0.00028 0.00028 1.87806 D1 3.12676 0.00000 0.00000 0.00025 0.00025 3.12701 D2 -1.06355 -0.00001 0.00000 0.00010 0.00010 -1.06345 D3 1.03473 -0.00000 0.00000 0.00020 0.00020 1.03493 D4 -1.02616 0.00001 0.00000 0.00040 0.00040 -1.02576 D5 1.06671 -0.00000 0.00000 0.00025 0.00025 1.06697 D6 -3.11819 0.00000 0.00000 0.00035 0.00035 -3.11784 D7 1.05273 0.00000 0.00000 0.00033 0.00033 1.05306 D8 -3.13758 -0.00000 0.00000 0.00018 0.00018 -3.13740 D9 -1.03930 0.00000 0.00000 0.00028 0.00028 -1.03902 D10 3.13562 0.00000 0.00000 -0.00033 -0.00033 3.13529 D11 -1.07086 0.00001 0.00000 -0.00028 -0.00028 -1.07114 D12 1.00940 0.00000 0.00000 -0.00030 -0.00030 1.00910 D13 1.04888 -0.00001 0.00000 -0.00035 -0.00035 1.04853 D14 3.12559 -0.00000 0.00000 -0.00030 -0.00030 3.12528 D15 -1.07733 -0.00000 0.00000 -0.00033 -0.00033 -1.07766 D16 -1.05742 -0.00001 0.00000 -0.00037 -0.00037 -1.05778 D17 1.01929 -0.00000 0.00000 -0.00032 -0.00032 1.01897 D18 3.09955 -0.00000 0.00000 -0.00034 -0.00034 3.09921 D19 2.08853 -0.00000 0.00000 -0.00054 -0.00054 2.08799 D20 -2.13537 -0.00001 0.00000 -0.00065 -0.00065 -2.13602 D21 0.03022 -0.00001 0.00000 -0.00064 -0.00064 0.02957 D22 -2.00803 0.00000 0.00000 -0.00050 -0.00050 -2.00853 D23 0.05124 0.00000 0.00000 -0.00060 -0.00060 0.05064 D24 2.21683 -0.00000 0.00000 -0.00060 -0.00060 2.21624 D25 0.04585 0.00000 0.00000 -0.00052 -0.00052 0.04533 D26 2.10513 0.00000 0.00000 -0.00062 -0.00062 2.10450 D27 -2.01247 -0.00000 0.00000 -0.00062 -0.00062 -2.01309 D28 -1.68932 -0.00001 0.00000 -0.00005 -0.00005 -1.68937 D29 1.43794 0.00000 0.00000 0.00033 0.00033 1.43827 D30 2.69303 -0.00000 0.00000 0.00021 0.00021 2.69323 D31 -0.46290 0.00001 0.00000 0.00058 0.00058 -0.46232 D32 0.24917 -0.00001 0.00000 -0.00029 -0.00029 0.24889 D33 -2.90675 0.00000 0.00000 0.00008 0.00008 -2.90667 D34 2.42321 0.00000 0.00000 -0.00015 -0.00015 2.42306 D35 -1.86979 -0.00001 0.00000 -0.00032 -0.00032 -1.87011 D36 0.17438 0.00002 0.00000 0.00018 0.00018 0.17456 D37 -0.70410 -0.00000 0.00000 -0.00052 -0.00052 -0.70462 D38 1.28609 -0.00001 0.00000 -0.00069 -0.00069 1.28540 D39 -2.95293 0.00001 0.00000 -0.00019 -0.00019 -2.95312 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-4.741261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R6 R(2,7) 1.686 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1037 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0946 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0941 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4125 -DE/DX = 0.0 ! ! R12 R(7,14) 1.088 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0883 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4694 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0919 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0952 -DE/DX = 0.0 ! ! R17 R(9,11) 1.1075 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0921 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.4491 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8786 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.3426 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.7969 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.6317 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.6216 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0923 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.8669 -DE/DX = 0.0 ! ! A9 A(1,2,16) 107.1286 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.5166 -DE/DX = 0.0 ! ! A11 A(3,2,16) 107.3275 -DE/DX = 0.0 ! ! A12 A(7,2,16) 112.0173 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2604 -DE/DX = 0.0 ! ! A14 A(2,3,5) 108.6764 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.8283 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6718 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.7485 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.5407 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.3745 -DE/DX = 0.0 ! ! A20 A(2,7,14) 107.5338 -DE/DX = 0.0 ! ! A21 A(2,7,15) 109.4822 -DE/DX = 0.0 ! ! A22 A(8,7,14) 117.1196 -DE/DX = 0.0 ! ! A23 A(8,7,15) 116.8015 -DE/DX = 0.0 ! ! A24 A(14,7,15) 113.7805 -DE/DX = 0.0 ! ! A25 A(7,8,9) 125.6323 -DE/DX = 0.0 ! ! A26 A(7,8,13) 117.3703 -DE/DX = 0.0 ! ! A27 A(9,8,13) 116.9927 -DE/DX = 0.0 ! ! A28 A(8,9,10) 112.8535 -DE/DX = 0.0 ! ! A29 A(8,9,11) 104.5773 -DE/DX = 0.0 ! ! A30 A(8,9,12) 113.7911 -DE/DX = 0.0 ! ! A31 A(10,9,11) 105.3913 -DE/DX = 0.0 ! ! A32 A(10,9,12) 111.8535 -DE/DX = 0.0 ! ! A33 A(11,9,12) 107.5891 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 179.1502 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -60.9368 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 59.2857 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -58.7947 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) 61.1182 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) -178.6592 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 60.317 -DE/DX = 0.0 ! ! D8 D(19,1,2,7) -179.77 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -59.5475 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.6577 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -61.3559 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 57.8345 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 60.0966 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 179.083 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -61.7265 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -60.5855 -DE/DX = 0.0 ! ! D17 D(16,2,3,5) 58.4009 -DE/DX = 0.0 ! ! D18 D(16,2,3,6) 177.5914 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 119.6642 -DE/DX = 0.0 ! ! D20 D(1,2,7,14) -122.3479 -DE/DX = 0.0 ! ! D21 D(1,2,7,15) 1.7312 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -115.0519 -DE/DX = 0.0 ! ! D23 D(3,2,7,14) 2.9361 -DE/DX = 0.0 ! ! D24 D(3,2,7,15) 127.0152 -DE/DX = 0.0 ! ! D25 D(16,2,7,8) 2.6268 -DE/DX = 0.0 ! ! D26 D(16,2,7,14) 120.6148 -DE/DX = 0.0 ! ! D27 D(16,2,7,15) -115.3061 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) -96.7909 -DE/DX = 0.0 ! ! D29 D(2,7,8,13) 82.3878 -DE/DX = 0.0 ! ! D30 D(14,7,8,9) 154.299 -DE/DX = 0.0 ! ! D31 D(14,7,8,13) -26.5223 -DE/DX = 0.0 ! ! D32 D(15,7,8,9) 14.2766 -DE/DX = 0.0 ! ! D33 D(15,7,8,13) -166.5446 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) 138.8396 -DE/DX = 0.0 ! ! D35 D(7,8,9,11) -107.1311 -DE/DX = 0.0 ! ! D36 D(7,8,9,12) 9.991 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) -40.3419 -DE/DX = 0.0 ! ! D38 D(13,8,9,11) 73.6874 -DE/DX = 0.0 ! ! D39 D(13,8,9,12) -169.1905 -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 0.105264D+01 0.267556D+01 0.892469D+01 x -0.920646D+00 -0.234005D+01 -0.780556D+01 y 0.360633D+00 0.916639D+00 0.305758D+01 z 0.361131D+00 0.917903D+00 0.306179D+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 0.657419D+02 0.974194D+01 0.108394D+02 aniso 0.288215D+02 0.427091D+01 0.475203D+01 xx 0.795502D+02 0.117881D+02 0.131161D+02 yx -0.113548D+02 -0.168261D+01 -0.187216D+01 yy 0.587525D+02 0.870622D+01 0.968697D+01 zx -0.216271D+01 -0.320481D+00 -0.356583D+00 zy 0.524035D+00 0.776539D-01 0.864017D-01 zz 0.589230D+02 0.873149D+01 0.971509D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.16698353 1.07161497 -0.47236647 6 2.04758793 -0.38676890 1.17779107 6 4.22773471 -1.68089168 -0.21702683 1 5.50227087 -2.67600146 1.07283239 1 3.44089297 -3.07839789 -1.52519458 1 5.32360900 -0.30603561 -1.30483350 6 3.32013863 1.71435690 3.20681520 6 2.33868767 0.25495255 5.21472309 6 -0.04517498 0.74099435 6.55334189 1 -1.11160992 -0.98789996 6.94930437 1 0.54108365 1.47277642 8.42432188 1 -1.22226950 2.18226304 5.66086793 1 3.42945716 -1.39144786 5.81227813 1 5.35769743 1.68295596 2.93404138 1 2.47107099 3.56264556 2.90241988 1 0.97184530 -1.87535494 2.16618817 1 -1.35699126 1.92621351 0.63385181 1 1.12498254 2.55640815 -1.54467560 1 -0.69496741 -0.25582876 -1.80643076 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105264D+01 0.267556D+01 0.892469D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105264D+01 0.267556D+01 0.892469D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.657419D+02 0.974194D+01 0.108394D+02 aniso 0.288215D+02 0.427091D+01 0.475203D+01 xx 0.591318D+02 0.876243D+01 0.974952D+01 yx -0.280443D+01 -0.415574D+00 -0.462388D+00 yy 0.551868D+02 0.817785D+01 0.909908D+01 zx -0.570574D+01 -0.845504D+00 -0.940750D+00 zy 0.340604D+01 0.504723D+00 0.561580D+00 zz 0.829070D+02 0.122856D+02 0.136695D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\25-May-2 021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H13(+1) secondary cation isomer 2\\1,1\C,0.3831711769,0.45159 29255,-0.2027506267\C,-0.1243454452,0.2684798497,1.2316053423\C,0.8650 382809,-0.3519810805,2.2220163163\H,0.4409117884,-0.4482362591,3.22647 24033\H,1.1262616034,-1.3569383722,1.8737199276\H,1.780440055,0.244143 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SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 12 minutes 56.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.1 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 09:06:23 2021.