Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611646/Gau-31929.inp" -scrdir="/scratch/webmo-13362/611646/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31930. 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 -------------------------- 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 9 A11 10 D10 0 H 8 B13 9 A12 10 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 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.54 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 120. A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 0. D6 180. D7 180. D8 -60. D9 60. D10 60. D11 -60. D12 180. D13 -120. D14 180. D15 -60. D16 60. 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,16) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.54 estimate D2E/DX2 ! ! R12 R(7,15) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.54 estimate D2E/DX2 ! ! R14 R(8,13) 1.09 estimate D2E/DX2 ! ! R15 R(8,14) 1.09 estimate D2E/DX2 ! ! R16 R(9,10) 1.09 estimate D2E/DX2 ! ! R17 R(9,11) 1.09 estimate D2E/DX2 ! ! R18 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,16) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,15) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,15) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A23 A(7,8,13) 109.4712 estimate D2E/DX2 ! ! A24 A(7,8,14) 109.4712 estimate D2E/DX2 ! ! A25 A(9,8,13) 109.4712 estimate D2E/DX2 ! ! A26 A(9,8,14) 109.4712 estimate D2E/DX2 ! ! A27 A(13,8,14) 109.4712 estimate D2E/DX2 ! ! A28 A(8,9,10) 109.4712 estimate D2E/DX2 ! ! A29 A(8,9,11) 109.4712 estimate D2E/DX2 ! ! A30 A(8,9,12) 109.4712 estimate D2E/DX2 ! ! A31 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A32 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A33 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 60.0 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(18,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(18,1,2,16) -180.0 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(19,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(16,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(16,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(16,2,3,6) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D20 D(1,2,7,15) 180.0 estimate D2E/DX2 ! ! D21 D(3,2,7,8) 120.0 estimate D2E/DX2 ! ! D22 D(3,2,7,15) -60.0 estimate D2E/DX2 ! ! D23 D(16,2,7,8) -120.0 estimate D2E/DX2 ! ! D24 D(16,2,7,15) 60.0 estimate D2E/DX2 ! ! D25 D(2,7,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(2,7,8,13) -60.0 estimate D2E/DX2 ! ! D27 D(2,7,8,14) 60.0 estimate D2E/DX2 ! ! D28 D(15,7,8,9) 0.0 estimate D2E/DX2 ! ! D29 D(15,7,8,13) 120.0 estimate D2E/DX2 ! ! D30 D(15,7,8,14) -120.0 estimate D2E/DX2 ! ! D31 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D32 D(7,8,9,11) -60.0 estimate D2E/DX2 ! ! D33 D(7,8,9,12) 60.0 estimate D2E/DX2 ! ! D34 D(13,8,9,10) 60.0 estimate D2E/DX2 ! ! D35 D(13,8,9,11) 180.0 estimate D2E/DX2 ! ! D36 D(13,8,9,12) -60.0 estimate D2E/DX2 ! ! D37 D(14,8,9,10) -60.0 estimate D2E/DX2 ! ! D38 D(14,8,9,11) 60.0 estimate D2E/DX2 ! ! D39 D(14,8,9,12) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 1.257405 2.053333 8 6 0 -1.311224 2.271107 1.052595 9 6 0 -1.978064 3.426107 1.822595 10 1 0 -2.392307 4.143598 1.114281 11 1 0 -2.777680 3.031121 2.449253 12 1 0 -1.236188 3.921102 2.449253 13 1 0 -0.511608 2.666093 0.425938 14 1 0 -2.053100 1.776112 0.425938 15 1 0 -0.825550 1.429895 3.124981 16 1 0 -0.513831 -0.889981 1.903333 17 1 0 -1.027662 0.000000 -0.363333 18 1 0 0.513831 0.889981 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 3.462461 8 C 2.825808 2.667358 3.714082 4.142959 4.597540 9 C 4.355778 3.966208 4.853481 5.024678 5.848070 10 H 4.912653 4.803517 5.729690 6.005380 6.682896 11 H 4.785608 4.210694 5.218622 5.249668 6.200944 12 H 4.785608 4.210694 4.770508 4.804451 5.828845 13 H 2.747948 2.934438 3.689435 4.283428 4.514516 14 H 2.747948 2.934438 4.253022 4.777449 4.985691 15 H 3.534352 2.288733 2.894811 2.689207 3.902870 16 H 2.163046 1.090000 2.163046 2.488748 2.488748 17 H 1.090000 2.163046 3.462461 4.294772 3.737486 18 H 1.090000 2.163046 2.740870 3.737486 3.080996 19 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 C 2.740870 0.000000 8 C 3.612810 1.540000 0.000000 9 C 4.690761 2.514809 1.540000 0.000000 10 H 5.469021 3.462461 2.163046 1.090000 0.000000 11 H 5.259386 2.740870 2.163046 1.090000 1.779963 12 H 4.473992 2.740870 2.163046 1.090000 1.779963 13 H 3.299964 2.163046 1.090000 2.163046 2.488748 14 H 4.305147 2.163046 1.090000 2.163046 2.488748 15 H 3.184662 1.090000 2.288733 2.647519 3.723147 16 H 3.059760 2.163046 3.369283 4.558412 5.430303 17 H 3.737486 2.740870 2.691317 4.173698 4.605975 18 H 2.514809 2.740870 2.691317 4.173698 4.605975 19 H 3.080996 3.462461 3.915119 5.442099 5.997158 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 2.613684 2.613684 2.985227 2.985227 0.000000 16 H 4.560492 4.895544 3.850762 3.414689 2.640345 17 H 4.490089 4.830028 2.827952 2.197509 3.775419 18 H 4.830028 4.490089 2.197509 2.827952 3.775419 19 H 5.841210 5.841210 3.784196 3.784196 4.398194 16 17 18 19 16 H 0.000000 17 H 2.488748 0.000000 18 H 3.059760 1.779963 0.000000 19 H 2.488748 1.779963 1.779963 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 1.279879 1.368887 0.058100 2 6 0 1.163073 -0.070982 -0.475503 3 6 0 2.036052 -1.007852 0.379940 4 1 0 1.953377 -2.026980 0.002261 5 1 0 3.075578 -0.684202 0.327647 6 1 0 1.697087 -0.975482 1.415390 7 6 0 -0.305617 -0.528249 -0.401621 8 6 0 -1.382360 0.425714 0.148088 9 6 0 -2.754076 -0.273379 0.112534 10 1 0 -3.516187 0.401828 0.501613 11 1 0 -2.997928 -0.543020 -0.915051 12 1 0 -2.719004 -1.173759 0.725874 13 1 0 -1.138509 0.695354 1.175673 14 1 0 -1.417432 1.326093 -0.465253 15 1 0 -0.583033 -1.527106 -0.738406 16 1 0 1.502037 -0.103352 -1.510952 17 1 0 0.661992 2.031996 -0.547377 18 1 0 0.940915 1.401257 1.093549 19 1 0 2.319406 1.692537 0.005806 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4161372 1.8363526 1.5749635 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 244.0488784591 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= 3.14D-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) = -236.144075235 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0105 ********************************************************************** 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 -- -10.52200 -10.41228 -10.40893 -10.36543 -10.34847 Alpha occ. eigenvalues -- -10.34549 -1.03971 -0.96926 -0.87507 -0.86821 Alpha occ. eigenvalues -- -0.80624 -0.76045 -0.68293 -0.65844 -0.64950 Alpha occ. eigenvalues -- -0.62238 -0.58365 -0.57088 -0.55642 -0.54237 Alpha occ. eigenvalues -- -0.53943 -0.53855 -0.52834 -0.51678 Alpha virt. eigenvalues -- -0.34782 -0.08950 -0.08439 -0.05723 -0.05215 Alpha virt. eigenvalues -- -0.03041 -0.01766 -0.01729 -0.00098 0.01123 Alpha virt. eigenvalues -- 0.01610 0.02344 0.03397 0.04101 0.04715 Alpha virt. eigenvalues -- 0.05011 0.07625 0.08680 0.10573 0.31472 Alpha virt. eigenvalues -- 0.32015 0.32559 0.33619 0.34379 0.35995 Alpha virt. eigenvalues -- 0.37836 0.40524 0.43513 0.46217 0.48789 Alpha virt. eigenvalues -- 0.51184 0.53263 0.55570 0.57533 0.60471 Alpha virt. eigenvalues -- 0.62872 0.64684 0.69003 0.71060 0.72588 Alpha virt. eigenvalues -- 0.73518 0.74411 0.75511 0.76163 0.77068 Alpha virt. eigenvalues -- 0.77894 0.79563 0.80603 0.82680 0.82709 Alpha virt. eigenvalues -- 0.88620 0.96545 1.08601 1.17440 1.21877 Alpha virt. eigenvalues -- 1.29859 1.31700 1.38041 1.38366 1.52929 Alpha virt. eigenvalues -- 1.56883 1.59107 1.64203 1.65125 1.70259 Alpha virt. eigenvalues -- 1.72383 1.75200 1.79661 1.84489 1.85974 Alpha virt. eigenvalues -- 1.89615 1.94702 1.98888 2.05370 2.07198 Alpha virt. eigenvalues -- 2.10156 2.10617 2.13172 2.16506 2.25404 Alpha virt. eigenvalues -- 2.27318 2.30870 2.33724 2.46897 2.53109 Alpha virt. eigenvalues -- 2.56448 3.84917 4.01595 4.02121 4.12691 Alpha virt. eigenvalues -- 4.25511 4.37920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122140 0.369315 -0.060590 0.005047 -0.002879 -0.005221 2 C 0.369315 5.066604 0.320252 -0.034887 -0.024029 -0.035144 3 C -0.060590 0.320252 5.119622 0.372942 0.380857 0.381779 4 H 0.005047 -0.034887 0.372942 0.509393 -0.019907 -0.026143 5 H -0.002879 -0.024029 0.380857 -0.019907 0.456045 -0.023299 6 H -0.005221 -0.035144 0.381779 -0.026143 -0.023299 0.513254 7 C -0.059377 0.346133 -0.030421 -0.003554 0.003604 -0.009028 8 C -0.011222 -0.040117 0.001252 0.000002 -0.000072 0.000481 9 C 0.000680 0.003851 -0.000088 -0.000002 0.000002 -0.000037 10 H 0.000011 -0.000124 0.000001 0.000000 -0.000000 0.000000 11 H -0.000011 0.000005 -0.000007 -0.000000 0.000000 0.000001 12 H -0.000007 -0.000002 0.000023 0.000000 -0.000000 -0.000002 13 H -0.000045 -0.002695 -0.000616 0.000008 0.000009 0.000524 14 H 0.000409 -0.003265 0.000321 -0.000006 -0.000004 -0.000017 15 H 0.003519 -0.031895 -0.000299 0.002763 -0.000076 -0.000229 16 H -0.036385 0.361914 -0.023656 -0.003118 -0.005301 0.004413 17 H 0.370996 -0.030036 0.004660 -0.000188 0.000072 0.000029 18 H 0.376899 -0.032176 -0.003891 -0.000004 -0.000577 0.004712 19 H 0.379874 -0.028165 -0.002970 0.000011 0.003101 -0.000317 7 8 9 10 11 12 1 C -0.059377 -0.011222 0.000680 0.000011 -0.000011 -0.000007 2 C 0.346133 -0.040117 0.003851 -0.000124 0.000005 -0.000002 3 C -0.030421 0.001252 -0.000088 0.000001 -0.000007 0.000023 4 H -0.003554 0.000002 -0.000002 0.000000 -0.000000 0.000000 5 H 0.003604 -0.000072 0.000002 -0.000000 0.000000 -0.000000 6 H -0.009028 0.000481 -0.000037 0.000000 0.000001 -0.000002 7 C 5.066333 0.360649 -0.042830 0.004005 -0.005830 -0.005771 8 C 0.360649 5.132191 0.332462 -0.027051 -0.036720 -0.036756 9 C -0.042830 0.332462 5.096220 0.380508 0.385186 0.384621 10 H 0.004005 -0.027051 0.380508 0.476468 -0.021201 -0.021044 11 H -0.005830 -0.036720 0.385186 -0.021201 0.510747 -0.025899 12 H -0.005771 -0.036756 0.384621 -0.021044 -0.025899 0.512250 13 H -0.024597 0.359926 -0.032402 -0.002380 0.003683 -0.002519 14 H -0.023876 0.360654 -0.033085 -0.002126 -0.002554 0.003671 15 H 0.344487 -0.036116 -0.001918 0.000068 0.001731 0.001781 16 H -0.030985 0.002049 -0.000085 0.000002 0.000012 -0.000006 17 H -0.006602 0.001324 0.000082 0.000002 -0.000009 0.000001 18 H -0.010566 0.002369 0.000052 0.000002 0.000001 -0.000009 19 H 0.005039 0.000301 -0.000010 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000045 0.000409 0.003519 -0.036385 0.370996 0.376899 2 C -0.002695 -0.003265 -0.031895 0.361914 -0.030036 -0.032176 3 C -0.000616 0.000321 -0.000299 -0.023656 0.004660 -0.003891 4 H 0.000008 -0.000006 0.002763 -0.003118 -0.000188 -0.000004 5 H 0.000009 -0.000004 -0.000076 -0.005301 0.000072 -0.000577 6 H 0.000524 -0.000017 -0.000229 0.004413 0.000029 0.004712 7 C -0.024597 -0.023876 0.344487 -0.030985 -0.006602 -0.010566 8 C 0.359926 0.360654 -0.036116 0.002049 0.001324 0.002369 9 C -0.032402 -0.033085 -0.001918 -0.000085 0.000082 0.000052 10 H -0.002380 -0.002126 0.000068 0.000002 0.000002 0.000002 11 H 0.003683 -0.002554 0.001731 0.000012 -0.000009 0.000001 12 H -0.002519 0.003671 0.001781 -0.000006 0.000001 -0.000009 13 H 0.446832 -0.013706 0.002310 0.000242 -0.001254 0.005156 14 H -0.013706 0.443766 0.002306 -0.000509 0.005187 -0.001351 15 H 0.002310 0.002306 0.442881 -0.001209 -0.000099 -0.000061 16 H 0.000242 -0.000509 -0.001209 0.480526 -0.001930 0.004330 17 H -0.001254 0.005187 -0.000099 -0.001930 0.526358 -0.028462 18 H 0.005156 -0.001351 -0.000061 0.004330 -0.028462 0.528670 19 H 0.000020 0.000014 -0.000079 -0.002952 -0.020058 -0.022037 19 1 C 0.379874 2 C -0.028165 3 C -0.002970 4 H 0.000011 5 H 0.003101 6 H -0.000317 7 C 0.005039 8 C 0.000301 9 C -0.000010 10 H -0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000020 14 H 0.000014 15 H -0.000079 16 H -0.002952 17 H -0.020058 18 H -0.022037 19 H 0.477796 Mulliken charges: 1 1 C -0.453152 2 C -0.205539 3 C -0.459174 4 H 0.197641 5 H 0.232455 6 H 0.194244 7 C 0.123188 8 C -0.365608 9 C -0.473207 10 H 0.212860 11 H 0.190865 12 H 0.189668 13 H 0.261502 14 H 0.264172 15 H 0.270133 16 H 0.252649 17 H 0.179928 18 H 0.176942 19 H 0.210433 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114151 2 C 0.047110 3 C 0.165166 7 C 0.393321 8 C 0.160066 9 C 0.120186 Electronic spatial extent (au): = 826.4516 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3227 Y= -0.8374 Z= -0.8372 Tot= 1.2273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3078 YY= -32.7685 ZZ= -34.2958 XY= -0.9643 XZ= -0.5603 YZ= 0.7540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1496 YY= -2.3112 ZZ= -3.8385 XY= -0.9643 XZ= -0.5603 YZ= 0.7540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6675 YYY= -2.5871 ZZZ= -1.2375 XYY= -0.3432 XXY= 1.0351 XXZ= 0.5784 XZZ= -0.4445 YZZ= -0.4704 YYZ= -1.9096 XYZ= -1.1591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -667.5697 YYYY= -212.8611 ZZZZ= -83.6537 XXXY= -8.7042 XXXZ= -5.1055 YYYX= -1.9316 YYYZ= 0.7358 ZZZX= -2.2539 ZZZY= 2.2184 XXYY= -153.5288 XXZZ= -137.1268 YYZZ= -50.4720 XXYZ= 0.6528 YYXZ= 0.2102 ZZXY= -0.6954 N-N= 2.440488784591D+02 E-N=-1.023073556446D+03 KE= 2.336808585059D+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 -0.004694110 -0.006055390 0.008984408 2 6 -0.017813896 0.041789531 -0.019174021 3 6 0.001425817 0.006382404 0.017806229 4 1 0.006342033 -0.000985391 0.003238132 5 1 -0.001142243 -0.001798339 -0.001478372 6 1 0.004174685 0.000103438 -0.000095685 7 6 0.005974508 -0.023269078 -0.054298709 8 6 0.002342791 -0.000419396 0.063548172 9 6 0.002805404 -0.004236698 -0.005598990 10 1 -0.001616363 0.002681277 0.001499779 11 1 -0.003575762 0.003253264 0.001742396 12 1 -0.001081258 0.004816254 0.001783721 13 1 0.006827108 -0.005783096 -0.008883111 14 1 0.002357438 -0.009703310 -0.008477834 15 1 0.000187854 0.001371250 0.002672573 16 1 -0.005007876 -0.004212701 0.011160172 17 1 0.000139694 -0.002365063 -0.006921928 18 1 0.002268562 -0.001035556 -0.005062708 19 1 0.000085613 -0.000533400 -0.002444224 ------------------------------------------------------------------- Cartesian Forces: Max 0.063548172 RMS 0.014078583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038887094 RMS 0.008584253 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 --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.04267 0.04356 0.04635 0.05410 Eigenvalues --- 0.05443 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.08669 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.17421 0.21983 0.22000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-3.05475096D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.11465899 RMS(Int)= 0.00483318 Iteration 2 RMS(Cart)= 0.00792373 RMS(Int)= 0.00123334 Iteration 3 RMS(Cart)= 0.00001954 RMS(Int)= 0.00123325 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00123325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00544 0.00000 0.01576 0.01576 2.92594 R2 2.05980 0.00218 0.00000 0.00525 0.00525 2.06505 R3 2.05980 0.00191 0.00000 0.00461 0.00461 2.06441 R4 2.05980 0.00129 0.00000 0.00311 0.00311 2.06292 R5 2.91018 0.01667 0.00000 0.04826 0.04826 2.95843 R6 2.91018 -0.03426 0.00000 -0.09915 -0.09915 2.81103 R7 2.05980 0.00952 0.00000 0.02298 0.02298 2.08278 R8 2.05980 0.00324 0.00000 0.00781 0.00781 2.06762 R9 2.05980 0.00142 0.00000 0.00343 0.00343 2.06324 R10 2.05980 0.00208 0.00000 0.00503 0.00503 2.06483 R11 2.91018 -0.03889 0.00000 -0.11255 -0.11255 2.79763 R12 2.05980 0.00283 0.00000 0.00682 0.00682 2.06662 R13 2.91018 0.00610 0.00000 0.01766 0.01766 2.92784 R14 2.05980 0.00802 0.00000 0.01935 0.01935 2.07916 R15 2.05980 0.00768 0.00000 0.01852 0.01852 2.07833 R16 2.05980 0.00140 0.00000 0.00339 0.00339 2.06319 R17 2.05980 0.00245 0.00000 0.00590 0.00590 2.06570 R18 2.05980 0.00248 0.00000 0.00598 0.00598 2.06578 A1 1.91063 0.00869 0.00000 0.04513 0.04451 1.95514 A2 1.91063 0.00536 0.00000 0.02787 0.02724 1.93787 A3 1.91063 -0.00024 0.00000 -0.00680 -0.00667 1.90397 A4 1.91063 -0.00452 0.00000 -0.01040 -0.01165 1.89899 A5 1.91063 -0.00518 0.00000 -0.02919 -0.02907 1.88156 A6 1.91063 -0.00410 0.00000 -0.02661 -0.02648 1.88416 A7 1.91063 0.00327 0.00000 0.03933 0.03933 1.94996 A8 1.91063 0.01679 0.00000 0.10760 0.10826 2.01889 A9 1.91063 -0.00357 0.00000 -0.00286 -0.00070 1.90993 A10 1.91063 -0.01195 0.00000 -0.04630 -0.05163 1.85901 A11 1.91063 0.00064 0.00000 -0.03500 -0.03768 1.87295 A12 1.91063 -0.00519 0.00000 -0.06277 -0.06556 1.84507 A13 1.91063 0.00960 0.00000 0.05007 0.04967 1.96030 A14 1.91063 -0.00611 0.00000 -0.03481 -0.03447 1.87616 A15 1.91063 0.00431 0.00000 0.02217 0.02157 1.93220 A16 1.91063 -0.00241 0.00000 -0.01452 -0.01400 1.89663 A17 1.91063 -0.00451 0.00000 -0.01065 -0.01184 1.89879 A18 1.91063 -0.00088 0.00000 -0.01226 -0.01213 1.89850 A19 2.09440 0.02772 0.00000 0.10111 0.10103 2.19542 A20 2.09440 -0.01326 0.00000 -0.04766 -0.04775 2.04665 A21 2.09440 -0.01447 0.00000 -0.05346 -0.05354 2.04085 A22 1.91063 0.01752 0.00000 0.07481 0.07408 1.98472 A23 1.91063 -0.00885 0.00000 -0.04493 -0.04754 1.86309 A24 1.91063 -0.00998 0.00000 -0.05286 -0.05547 1.85517 A25 1.91063 0.00133 0.00000 0.03206 0.03270 1.94333 A26 1.91063 0.00225 0.00000 0.03640 0.03726 1.94790 A27 1.91063 -0.00228 0.00000 -0.04547 -0.04823 1.86240 A28 1.91063 0.00228 0.00000 0.00810 0.00804 1.91867 A29 1.91063 0.00486 0.00000 0.02466 0.02436 1.93499 A30 1.91063 0.00507 0.00000 0.02583 0.02552 1.93615 A31 1.91063 -0.00424 0.00000 -0.02335 -0.02340 1.88723 A32 1.91063 -0.00427 0.00000 -0.02317 -0.02323 1.88741 A33 1.91063 -0.00370 0.00000 -0.01207 -0.01260 1.89804 D1 3.14159 -0.00037 0.00000 -0.03082 -0.03288 3.10872 D2 -1.04720 -0.00271 0.00000 0.00244 0.00333 -1.04387 D3 1.04720 -0.00097 0.00000 -0.01030 -0.01019 1.03700 D4 -1.04720 0.00270 0.00000 0.00114 -0.00020 -1.04739 D5 1.04720 0.00035 0.00000 0.03441 0.03601 1.08320 D6 3.14159 0.00210 0.00000 0.02167 0.02249 -3.11911 D7 1.04720 0.00081 0.00000 -0.01854 -0.02024 1.02696 D8 3.14159 -0.00154 0.00000 0.01472 0.01596 -3.12563 D9 -1.04720 0.00021 0.00000 0.00199 0.00244 -1.04476 D10 3.14159 0.00695 0.00000 0.05439 0.05420 -3.08739 D11 -1.04720 0.00614 0.00000 0.04595 0.04521 -1.00199 D12 1.04720 0.00396 0.00000 0.02319 0.02221 1.06941 D13 1.04720 -0.00830 0.00000 -0.07312 -0.07142 0.97578 D14 3.14159 -0.00911 0.00000 -0.08156 -0.08041 3.06119 D15 -1.04720 -0.01129 0.00000 -0.10432 -0.10341 -1.15060 D16 -1.04720 0.00498 0.00000 0.05355 0.05338 -0.99382 D17 1.04720 0.00417 0.00000 0.04511 0.04439 1.09159 D18 3.14159 0.00198 0.00000 0.02235 0.02139 -3.12020 D19 -0.00000 -0.00236 0.00000 -0.04701 -0.04719 -0.04719 D20 3.14159 -0.00144 0.00000 -0.02137 -0.02151 3.12009 D21 2.09440 0.00461 0.00000 0.03869 0.03677 2.13117 D22 -1.04720 0.00553 0.00000 0.06434 0.06246 -0.98474 D23 -2.09440 -0.00510 0.00000 -0.07097 -0.06892 -2.16332 D24 1.04720 -0.00418 0.00000 -0.04532 -0.04324 1.00396 D25 3.14159 0.00053 0.00000 0.01101 0.01087 -3.13072 D26 -1.04720 0.00748 0.00000 0.06857 0.06647 -0.98073 D27 1.04720 -0.00684 0.00000 -0.04700 -0.04481 1.00239 D28 0.00000 -0.00039 0.00000 -0.01463 -0.01474 -0.01474 D29 2.09440 0.00656 0.00000 0.04292 0.04086 2.13525 D30 -2.09440 -0.00777 0.00000 -0.07265 -0.07042 -2.16482 D31 3.14159 0.00032 0.00000 0.00312 0.00309 -3.13850 D32 -1.04720 -0.00050 0.00000 -0.00542 -0.00558 -1.05278 D33 1.04720 0.00105 0.00000 0.01072 0.01080 1.05800 D34 1.04720 -0.00039 0.00000 -0.00730 -0.00800 1.03919 D35 3.14159 -0.00121 0.00000 -0.01584 -0.01667 3.12492 D36 -1.04720 0.00034 0.00000 0.00030 -0.00029 -1.04748 D37 -1.04720 0.00021 0.00000 0.00647 0.00722 -1.03997 D38 1.04720 -0.00061 0.00000 -0.00207 -0.00145 1.04575 D39 3.14159 0.00094 0.00000 0.01407 0.01494 -3.12665 Item Value Threshold Converged? Maximum Force 0.038887 0.000450 NO RMS Force 0.008584 0.000300 NO Maximum Displacement 0.353231 0.001800 NO RMS Displacement 0.115012 0.001200 NO Predicted change in Energy=-1.735232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033754 -0.118464 -0.087918 2 6 0 -0.018985 0.042146 1.451165 3 6 0 1.414447 0.076597 2.079646 4 1 0 1.387919 0.135204 3.171888 5 1 0 1.921511 -0.846365 1.791391 6 1 0 1.984503 0.925852 1.695314 7 6 0 -0.728110 1.251287 1.949036 8 6 0 -1.321774 2.314743 1.107415 9 6 0 -1.981822 3.456872 1.920032 10 1 0 -2.400602 4.202593 1.241402 11 1 0 -2.792215 3.072258 2.544735 12 1 0 -1.249203 3.953710 2.561458 13 1 0 -0.515710 2.695946 0.462839 14 1 0 -2.046313 1.816833 0.446586 15 1 0 -0.798881 1.379877 3.032752 16 1 0 -0.549615 -0.817641 1.891563 17 1 0 -0.964688 -0.176218 -0.528309 18 1 0 0.575148 0.710127 -0.550255 19 1 0 0.560484 -1.042799 -0.332572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548339 0.000000 3 C 2.577343 1.565536 0.000000 4 H 3.538990 2.224618 1.094135 0.000000 5 H 2.761389 2.161188 1.091817 1.775943 0.000000 6 H 2.841819 2.203296 1.092662 1.778007 1.775937 7 C 2.570182 1.487533 2.446938 2.686743 3.383118 8 C 3.030969 2.641992 3.666257 4.044116 4.580320 9 C 4.569184 3.966475 4.794411 4.894464 5.811231 10 H 5.134658 4.798481 5.681645 5.884158 6.668967 11 H 5.009757 4.250680 5.185200 5.147147 6.175949 12 H 5.024716 4.248120 4.728549 4.680601 5.804063 13 H 2.919957 2.875096 3.633258 4.185708 4.500341 14 H 2.890977 2.875544 4.203828 4.695647 4.964348 15 H 3.560462 2.213409 2.739666 2.520052 3.727957 16 H 2.178879 1.102158 2.166236 2.510216 2.473322 17 H 1.092779 2.204621 3.539157 4.395817 3.763011 18 H 1.092441 2.192003 2.832343 3.852984 3.117478 19 H 1.091648 2.166704 2.793044 3.788612 2.530256 6 7 8 9 10 6 H 0.000000 7 C 2.743821 0.000000 8 C 3.634021 1.480440 0.000000 9 C 4.710445 2.537172 1.549344 0.000000 10 H 5.492923 3.465282 2.178485 1.091794 0.000000 11 H 5.305244 2.816260 2.191327 1.093124 1.769094 12 H 4.513866 2.819519 2.192195 1.093163 1.769239 13 H 3.302013 2.083491 1.100242 2.202703 2.535539 14 H 4.312847 2.077223 1.099803 2.205658 2.539508 15 H 3.121235 1.093611 2.203251 2.636552 3.707043 16 H 3.082213 2.077409 3.320083 4.508159 5.389955 17 H 3.854450 2.868968 3.001332 4.497586 4.936366 18 H 2.659962 2.870155 2.986800 4.492775 4.925692 19 H 3.164765 3.482677 4.109690 5.637782 6.225718 11 12 13 14 15 11 H 0.000000 12 H 1.777111 0.000000 13 H 3.107792 2.554247 0.000000 14 H 2.556304 3.110355 1.765176 0.000000 15 H 2.660018 2.655094 2.901150 2.904354 0.000000 16 H 4.537313 4.868673 3.793112 3.356862 2.488681 17 H 4.830740 5.165647 3.071365 2.468317 3.889740 18 H 5.147598 4.850963 2.481896 3.015054 3.895441 19 H 6.037647 6.051072 3.971031 3.947148 4.363787 16 17 18 19 16 H 0.000000 17 H 2.537616 0.000000 18 H 3.092191 1.776847 0.000000 19 H 2.495955 1.765057 1.766452 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 1.485668 1.366859 0.081950 2 6 0 1.129544 -0.045777 -0.442446 3 6 0 1.897865 -1.164378 0.338143 4 1 0 1.695033 -2.163076 -0.060094 5 1 0 2.965673 -0.959080 0.239640 6 1 0 1.632795 -1.147544 1.398032 7 6 0 -0.312270 -0.408014 -0.390368 8 6 0 -1.397011 0.433919 0.162975 9 6 0 -2.797088 -0.225433 0.088779 10 1 0 -3.547847 0.446902 0.508707 11 1 0 -3.072735 -0.438462 -0.947347 12 1 0 -2.819888 -1.158763 0.657446 13 1 0 -1.118784 0.667259 1.201567 14 1 0 -1.365932 1.382138 -0.393336 15 1 0 -0.595691 -1.392279 -0.773617 16 1 0 1.419709 -0.127256 -1.502596 17 1 0 0.977200 2.153231 -0.481294 18 1 0 1.229271 1.468838 1.138968 19 1 0 2.560947 1.525038 -0.020269 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1989215 1.8147973 1.5378928 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 242.9804656200 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= 3.26D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999470 -0.020699 -0.000111 0.025114 Ang= -3.73 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) = -236.161901979 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0107 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 -0.001859854 0.000177339 0.009420119 2 6 -0.010589026 0.020108220 -0.013259568 3 6 0.002422477 0.001577037 0.007819739 4 1 0.000511868 -0.000850121 -0.000111362 5 1 -0.000277146 -0.000888569 -0.000581089 6 1 0.000262041 -0.000250914 -0.000932133 7 6 0.003328170 -0.009400705 -0.019860945 8 6 0.000117541 0.001113807 0.032386624 9 6 0.002626378 -0.004494016 -0.005623086 10 1 -0.000232376 0.000356588 -0.000052664 11 1 -0.000723578 0.000163290 0.000052880 12 1 0.000257674 0.000682391 0.000027262 13 1 0.001275993 -0.002467408 -0.007423341 14 1 0.001560854 -0.002204400 -0.007361912 15 1 0.000645734 -0.002388417 0.001398218 16 1 0.000266472 -0.001475680 0.006212447 17 1 -0.001022184 -0.000061094 -0.000507069 18 1 0.001053974 0.000836868 -0.001299339 19 1 0.000374987 -0.000534216 -0.000304780 ------------------------------------------------------------------- Cartesian Forces: Max 0.032386624 RMS 0.006805333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021533652 RMS 0.003412679 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= -1.78D-02 DEPred=-1.74D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 5.0454D-01 1.1870D+00 Trust test= 1.03D+00 RLast= 3.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.03766 0.03804 0.04430 0.04826 Eigenvalues --- 0.05324 0.05378 0.05453 0.05585 0.05658 Eigenvalues --- 0.05825 0.05947 0.09251 0.12902 0.15711 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16197 0.17615 Eigenvalues --- 0.17973 0.20414 0.22553 0.25139 0.28519 Eigenvalues --- 0.28519 0.28519 0.31599 0.34569 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34962 RFO step: Lambda=-4.98898125D-03 EMin= 2.36540591D-03 Quartic linear search produced a step of 0.42308. Iteration 1 RMS(Cart)= 0.05884748 RMS(Int)= 0.00243290 Iteration 2 RMS(Cart)= 0.00311914 RMS(Int)= 0.00103318 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00103318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92594 -0.00736 0.00667 -0.04109 -0.03442 2.89151 R2 2.06505 0.00114 0.00222 0.00286 0.00508 2.07013 R3 2.06441 0.00171 0.00195 0.00533 0.00728 2.07169 R4 2.06292 0.00070 0.00132 0.00179 0.00311 2.06603 R5 2.95843 0.00515 0.02042 0.00905 0.02947 2.98790 R6 2.81103 -0.02153 -0.04195 -0.07195 -0.11389 2.69714 R7 2.08278 0.00351 0.00972 0.00653 0.01625 2.09903 R8 2.06762 -0.00017 0.00331 -0.00323 0.00008 2.06769 R9 2.06324 0.00078 0.00145 0.00199 0.00344 2.06667 R10 2.06483 0.00027 0.00213 -0.00056 0.00157 2.06640 R11 2.79763 -0.01370 -0.04762 -0.02934 -0.07696 2.72067 R12 2.06662 0.00106 0.00289 0.00203 0.00491 2.07154 R13 2.92784 -0.00618 0.00747 -0.03600 -0.02853 2.89931 R14 2.07916 0.00443 0.00819 0.01141 0.01960 2.09876 R15 2.07833 0.00439 0.00784 0.01154 0.01938 2.09770 R16 2.06319 0.00037 0.00143 0.00036 0.00179 2.06498 R17 2.06570 0.00051 0.00250 0.00011 0.00261 2.06831 R18 2.06578 0.00050 0.00253 0.00005 0.00257 2.06835 A1 1.95514 -0.00009 0.01883 -0.01719 0.00137 1.95652 A2 1.93787 0.00096 0.01152 -0.00158 0.00967 1.94755 A3 1.90397 -0.00000 -0.00282 0.00297 0.00020 1.90417 A4 1.89899 -0.00030 -0.00493 0.00129 -0.00417 1.89481 A5 1.88156 -0.00007 -0.01230 0.00979 -0.00245 1.87911 A6 1.88416 -0.00054 -0.01120 0.00587 -0.00528 1.87888 A7 1.94996 0.00281 0.01664 0.02000 0.03660 1.98656 A8 2.01889 0.00075 0.04580 -0.01671 0.02931 2.04820 A9 1.90993 0.00109 -0.00030 0.03033 0.03193 1.94185 A10 1.85901 -0.00165 -0.02184 0.00411 -0.02136 1.83765 A11 1.87295 -0.00259 -0.01594 -0.03596 -0.05416 1.81879 A12 1.84507 -0.00092 -0.02774 -0.00603 -0.03653 1.80854 A13 1.96030 0.00118 0.02101 -0.00527 0.01554 1.97584 A14 1.87616 -0.00150 -0.01458 -0.00418 -0.01861 1.85755 A15 1.93220 -0.00022 0.00912 -0.00831 0.00044 1.93264 A16 1.89663 -0.00007 -0.00592 0.00188 -0.00374 1.89289 A17 1.89879 0.00029 -0.00501 0.01400 0.00837 1.90716 A18 1.89850 0.00028 -0.00513 0.00196 -0.00320 1.89530 A19 2.19542 0.00224 0.04274 -0.02048 0.02222 2.21764 A20 2.04665 -0.00376 -0.02020 -0.01333 -0.03357 2.01308 A21 2.04085 0.00151 -0.02265 0.03389 0.01120 2.05205 A22 1.98472 0.00678 0.03134 0.03652 0.06573 2.05044 A23 1.86309 -0.00317 -0.02011 -0.00083 -0.02404 1.83905 A24 1.85517 -0.00312 -0.02347 0.00292 -0.02366 1.83151 A25 1.94333 0.00099 0.01383 0.01328 0.02715 1.97048 A26 1.94790 0.00096 0.01577 0.01166 0.02752 1.97542 A27 1.86240 -0.00335 -0.02041 -0.07115 -0.09320 1.76920 A28 1.91867 0.00007 0.00340 -0.00355 -0.00017 1.91850 A29 1.93499 0.00039 0.01031 -0.00465 0.00551 1.94050 A30 1.93615 0.00030 0.01080 -0.00585 0.00480 1.94095 A31 1.88723 -0.00040 -0.00990 0.00379 -0.00613 1.88110 A32 1.88741 -0.00036 -0.00983 0.00389 -0.00595 1.88145 A33 1.89804 -0.00004 -0.00533 0.00691 0.00133 1.89937 D1 3.10872 -0.00053 -0.01391 0.00723 -0.00776 3.10096 D2 -1.04387 0.00012 0.00141 0.01624 0.01832 -1.02555 D3 1.03700 0.00024 -0.00431 0.01987 0.01551 1.05252 D4 -1.04739 -0.00030 -0.00008 -0.00434 -0.00520 -1.05259 D5 1.08320 0.00034 0.01523 0.00467 0.02087 1.10408 D6 -3.11911 0.00046 0.00951 0.00830 0.01807 -3.10104 D7 1.02696 -0.00039 -0.00856 0.00380 -0.00569 1.02127 D8 -3.12563 0.00026 0.00675 0.01281 0.02038 -3.10525 D9 -1.04476 0.00038 0.00103 0.01644 0.01758 -1.02718 D10 -3.08739 0.00055 0.02293 -0.00835 0.01465 -3.07274 D11 -1.00199 0.00019 0.01913 -0.01188 0.00699 -0.99499 D12 1.06941 -0.00050 0.00940 -0.01674 -0.00766 1.06175 D13 0.97578 -0.00111 -0.03021 -0.00360 -0.03243 0.94335 D14 3.06119 -0.00146 -0.03402 -0.00713 -0.04009 3.02110 D15 -1.15060 -0.00215 -0.04375 -0.01199 -0.05474 -1.20534 D16 -0.99382 0.00189 0.02258 0.01766 0.03951 -0.95431 D17 1.09159 0.00153 0.01878 0.01414 0.03185 1.12344 D18 -3.12020 0.00084 0.00905 0.00928 0.01720 -3.10301 D19 -0.04719 -0.00122 -0.01997 -0.08104 -0.10103 -0.14822 D20 3.12009 -0.00105 -0.00910 -0.08545 -0.09462 3.02546 D21 2.13117 0.00168 0.01556 -0.06322 -0.04895 2.08221 D22 -0.98474 0.00185 0.02642 -0.06763 -0.04255 -1.02729 D23 -2.16332 -0.00239 -0.02916 -0.10482 -0.13259 -2.29591 D24 1.00396 -0.00223 -0.01829 -0.10923 -0.12619 0.87778 D25 -3.13072 0.00013 0.00460 0.00821 0.01280 -3.11792 D26 -0.98073 0.00349 0.02812 0.04810 0.07445 -0.90628 D27 1.00239 -0.00317 -0.01896 -0.03187 -0.04897 0.95342 D28 -0.01474 -0.00010 -0.00624 0.01199 0.00569 -0.00905 D29 2.13525 0.00326 0.01728 0.05188 0.06735 2.20260 D30 -2.16482 -0.00340 -0.02979 -0.02809 -0.05608 -2.22089 D31 -3.13850 -0.00001 0.00131 -0.00037 0.00092 -3.13758 D32 -1.05278 -0.00021 -0.00236 -0.00089 -0.00333 -1.05611 D33 1.05800 0.00021 0.00457 0.00078 0.00540 1.06340 D34 1.03919 -0.00145 -0.00339 -0.03523 -0.03965 0.99955 D35 3.12492 -0.00166 -0.00705 -0.03575 -0.04390 3.08102 D36 -1.04748 -0.00124 -0.00012 -0.03408 -0.03517 -1.08265 D37 -1.03997 0.00148 0.00306 0.03815 0.04225 -0.99773 D38 1.04575 0.00127 -0.00061 0.03763 0.03800 1.08375 D39 -3.12665 0.00169 0.00632 0.03930 0.04673 -3.07993 Item Value Threshold Converged? Maximum Force 0.021534 0.000450 NO RMS Force 0.003413 0.000300 NO Maximum Displacement 0.224494 0.001800 NO RMS Displacement 0.059465 0.001200 NO Predicted change in Energy=-4.226143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007981 -0.122717 -0.096280 2 6 0 -0.034342 0.073243 1.421013 3 6 0 1.400734 0.138223 2.081547 4 1 0 1.370196 0.209575 3.172966 5 1 0 1.908858 -0.791196 1.809459 6 1 0 1.973621 0.979001 1.680782 7 6 0 -0.731684 1.212872 1.923047 8 6 0 -1.278135 2.302589 1.157091 9 6 0 -1.962046 3.438073 1.929659 10 1 0 -2.332943 4.192655 1.231717 11 1 0 -2.815798 3.066705 2.505101 12 1 0 -1.262422 3.929516 2.613030 13 1 0 -0.444791 2.657750 0.514548 14 1 0 -1.941903 1.821625 0.408550 15 1 0 -0.827793 1.261080 3.013973 16 1 0 -0.529833 -0.781323 1.928940 17 1 0 -1.015348 -0.204604 -0.518833 18 1 0 0.516117 0.697979 -0.599905 19 1 0 0.525344 -1.048487 -0.328239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530122 0.000000 3 C 2.606817 1.581129 0.000000 4 H 3.563392 2.249589 1.094176 0.000000 5 H 2.784417 2.161983 1.093636 1.775064 0.000000 6 H 2.880708 2.218060 1.093490 1.784027 1.776049 7 C 2.526901 1.427263 2.393156 2.643255 3.316874 8 C 3.011036 2.566449 3.565871 3.931681 4.489322 9 C 4.538945 3.911118 4.713849 4.803420 5.734550 10 H 5.078530 4.721119 5.576825 5.774653 6.570041 11 H 4.982312 4.227595 5.151170 5.111925 6.139193 12 H 5.033347 4.218996 4.663559 4.591532 5.743506 13 H 2.880089 2.769445 3.494204 4.044122 4.371691 14 H 2.788436 2.778617 4.099510 4.605508 4.859809 15 H 3.501523 2.139636 2.663937 2.441740 3.626561 16 H 2.192626 1.110759 2.143815 2.477820 2.441636 17 H 1.095466 2.191478 3.566084 4.414946 3.783651 18 H 1.096293 2.185728 2.878551 3.899044 3.156328 19 H 1.093294 2.152071 2.825182 3.815093 2.559309 6 7 8 9 10 6 H 0.000000 7 C 2.726180 0.000000 8 C 3.549655 1.439715 0.000000 9 C 4.647413 2.542706 1.534249 0.000000 10 H 5.392191 3.452691 2.165766 1.092741 0.000000 11 H 5.289285 2.849389 2.182983 1.094504 1.767037 12 H 4.477343 2.852703 2.183323 1.094525 1.767281 13 H 3.166546 2.038099 1.110614 2.216643 2.536806 14 H 4.202370 2.031973 1.110057 2.219703 2.540138 15 H 3.115266 1.096212 2.176134 2.683573 3.746471 16 H 3.070441 2.004394 3.265918 4.455843 5.336459 17 H 3.895274 2.837690 3.027176 4.490039 4.912878 18 H 2.721180 2.861364 2.980125 4.477510 4.866697 19 H 3.200684 3.429600 4.085150 5.604858 6.170319 11 12 13 14 15 11 H 0.000000 12 H 1.780188 0.000000 13 H 3.122694 2.586414 0.000000 14 H 2.590259 3.124841 1.718047 0.000000 15 H 2.733386 2.733168 2.888685 2.888543 0.000000 16 H 4.512751 4.816293 3.719538 3.328794 2.331842 17 H 4.804920 5.192356 3.096205 2.413327 3.829377 18 H 5.133574 4.891726 2.450724 2.884688 3.896574 19 H 6.010479 6.052081 3.922709 3.855867 4.281993 16 17 18 19 16 H 0.000000 17 H 2.561235 0.000000 18 H 3.110853 1.779498 0.000000 19 H 2.505920 1.766974 1.767493 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 1.485504 1.368825 0.081855 2 6 0 1.101601 -0.023350 -0.423853 3 6 0 1.827171 -1.202621 0.339585 4 1 0 1.598485 -2.189351 -0.074283 5 1 0 2.901087 -1.023975 0.235518 6 1 0 1.573000 -1.189549 1.403045 7 6 0 -0.284051 -0.365348 -0.414677 8 6 0 -1.359883 0.388275 0.174745 9 6 0 -2.772405 -0.203510 0.082576 10 1 0 -3.489137 0.467115 0.562826 11 1 0 -3.080580 -0.330903 -0.959891 12 1 0 -2.829631 -1.172295 0.588706 13 1 0 -1.041905 0.586919 1.220160 14 1 0 -1.279912 1.400289 -0.274319 15 1 0 -0.534296 -1.322163 -0.887502 16 1 0 1.398322 -0.162315 -1.485187 17 1 0 0.998760 2.164639 -0.492433 18 1 0 1.232023 1.497403 1.140662 19 1 0 2.566165 1.500559 -0.018686 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1588719 1.8715144 1.5779264 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 245.3079985551 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= 2.88D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999943 -0.009314 0.000651 0.005112 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) = -236.165191036 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0101 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 0.003028577 -0.001712746 0.001279761 2 6 -0.001770027 -0.009337081 -0.007731006 3 6 0.005639407 -0.001224174 0.001444671 4 1 -0.001133369 -0.000180486 -0.000899017 5 1 -0.000501365 0.000097994 -0.000111866 6 1 -0.000891970 -0.000091932 -0.000305806 7 6 -0.003235931 0.006026080 0.012461977 8 6 -0.003524719 0.006966848 0.000814363 9 6 0.000592643 -0.000767193 -0.002225505 10 1 0.000076038 -0.000173402 0.000105674 11 1 0.000442615 -0.000031828 -0.000051420 12 1 -0.000215015 -0.000373564 -0.000104172 13 1 -0.001275250 0.000204816 -0.002158405 14 1 0.000251027 0.001745915 -0.001863726 15 1 -0.000593818 0.000029090 -0.000280725 16 1 0.003151164 -0.001051568 -0.000157279 17 1 0.000171115 0.000158539 0.000717589 18 1 -0.000087222 -0.000653719 -0.000000533 19 1 -0.000123900 0.000368411 -0.000934576 ------------------------------------------------------------------- Cartesian Forces: Max 0.012461977 RMS 0.002958750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016892273 RMS 0.002222803 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 2 3 DE= -3.29D-03 DEPred=-4.23D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 8.4853D-01 1.1349D+00 Trust test= 7.78D-01 RLast= 3.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00242 0.03235 0.03341 0.03871 0.04438 Eigenvalues --- 0.05230 0.05314 0.05393 0.05577 0.05631 Eigenvalues --- 0.05936 0.06245 0.10081 0.13391 0.15692 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.16292 0.17713 Eigenvalues --- 0.18722 0.21078 0.22854 0.27328 0.28519 Eigenvalues --- 0.28519 0.31262 0.34372 0.34735 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34935 Eigenvalues --- 0.36546 RFO step: Lambda=-1.41930963D-03 EMin= 2.36145026D-03 Quartic linear search produced a step of -0.18257. Iteration 1 RMS(Cart)= 0.04763764 RMS(Int)= 0.00098131 Iteration 2 RMS(Cart)= 0.00194731 RMS(Int)= 0.00013634 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00013634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89151 -0.00077 0.00628 -0.01039 -0.00410 2.88741 R2 2.07013 -0.00045 -0.00093 0.00008 -0.00085 2.06928 R3 2.07169 -0.00053 -0.00133 0.00041 -0.00092 2.07077 R4 2.06603 -0.00017 -0.00057 0.00028 -0.00029 2.06574 R5 2.98790 0.00282 -0.00538 0.01422 0.00884 2.99674 R6 2.69714 0.01689 0.02079 0.02212 0.04292 2.74005 R7 2.09903 -0.00067 -0.00297 0.00192 -0.00104 2.09799 R8 2.06769 -0.00088 -0.00001 -0.00211 -0.00212 2.06557 R9 2.06667 -0.00029 -0.00063 0.00009 -0.00054 2.06613 R10 2.06640 -0.00043 -0.00029 -0.00069 -0.00097 2.06542 R11 2.72067 0.01003 0.01405 0.01163 0.02568 2.74635 R12 2.07154 -0.00023 -0.00090 0.00053 -0.00037 2.07117 R13 2.89931 -0.00254 0.00521 -0.01402 -0.00882 2.89049 R14 2.09876 0.00036 -0.00358 0.00512 0.00154 2.10029 R15 2.09770 0.00035 -0.00354 0.00506 0.00152 2.09923 R16 2.06498 -0.00021 -0.00033 -0.00012 -0.00045 2.06453 R17 2.06831 -0.00036 -0.00048 -0.00031 -0.00078 2.06753 R18 2.06835 -0.00037 -0.00047 -0.00034 -0.00081 2.06755 A1 1.95652 -0.00119 -0.00025 -0.00635 -0.00659 1.94993 A2 1.94755 0.00036 -0.00177 0.00391 0.00214 1.94968 A3 1.90417 0.00154 -0.00004 0.00823 0.00819 1.91236 A4 1.89481 0.00025 0.00076 -0.00055 0.00021 1.89503 A5 1.87911 -0.00017 0.00045 -0.00115 -0.00068 1.87842 A6 1.87888 -0.00081 0.00096 -0.00425 -0.00331 1.87557 A7 1.98656 -0.00202 -0.00668 -0.00439 -0.01120 1.97536 A8 2.04820 0.00174 -0.00535 0.02104 0.01567 2.06386 A9 1.94185 0.00003 -0.00583 0.00457 -0.00188 1.93997 A10 1.83765 0.00029 0.00390 -0.00003 0.00422 1.84187 A11 1.81879 -0.00048 0.00989 -0.03390 -0.02392 1.79487 A12 1.80854 0.00041 0.00667 0.00725 0.01418 1.82272 A13 1.97584 -0.00142 -0.00284 -0.00395 -0.00679 1.96905 A14 1.85755 -0.00020 0.00340 -0.00523 -0.00184 1.85571 A15 1.93264 -0.00081 -0.00008 -0.00374 -0.00381 1.92883 A16 1.89289 0.00074 0.00068 0.00232 0.00298 1.89587 A17 1.90716 0.00113 -0.00153 0.00768 0.00616 1.91332 A18 1.89530 0.00063 0.00058 0.00298 0.00358 1.89888 A19 2.21764 -0.00009 -0.00406 0.00374 -0.00037 2.21727 A20 2.01308 0.00040 0.00613 -0.00575 0.00032 2.01340 A21 2.05205 -0.00030 -0.00204 0.00146 -0.00063 2.05142 A22 2.05044 0.00018 -0.01200 0.02114 0.00938 2.05983 A23 1.83905 0.00072 0.00439 0.00497 0.00971 1.84876 A24 1.83151 0.00115 0.00432 0.00777 0.01246 1.84396 A25 1.97048 -0.00028 -0.00496 0.00258 -0.00249 1.96800 A26 1.97542 -0.00074 -0.00503 -0.00002 -0.00516 1.97026 A27 1.76920 -0.00106 0.01702 -0.04518 -0.02817 1.74103 A28 1.91850 0.00006 0.00003 0.00068 0.00071 1.91921 A29 1.94050 -0.00018 -0.00101 -0.00001 -0.00101 1.93949 A30 1.94095 -0.00015 -0.00088 0.00004 -0.00084 1.94012 A31 1.88110 0.00014 0.00112 -0.00020 0.00092 1.88202 A32 1.88145 0.00013 0.00109 -0.00010 0.00099 1.88244 A33 1.89937 0.00001 -0.00024 -0.00043 -0.00067 1.89870 D1 3.10096 -0.00053 0.00142 -0.00190 -0.00043 3.10053 D2 -1.02555 -0.00044 -0.00334 0.01241 0.00898 -1.01657 D3 1.05252 0.00141 -0.00283 0.04125 0.03843 1.09094 D4 -1.05259 -0.00080 0.00095 -0.00435 -0.00334 -1.05594 D5 1.10408 -0.00071 -0.00381 0.00996 0.00607 1.11014 D6 -3.10104 0.00114 -0.00330 0.03880 0.03551 -3.06553 D7 1.02127 -0.00059 0.00104 -0.00193 -0.00083 1.02044 D8 -3.10525 -0.00050 -0.00372 0.01237 0.00859 -3.09666 D9 -1.02718 0.00135 -0.00321 0.04121 0.03803 -0.98915 D10 -3.07274 0.00080 -0.00268 0.01897 0.01616 -3.05658 D11 -0.99499 0.00077 -0.00128 0.01612 0.01474 -0.98025 D12 1.06175 0.00097 0.00140 0.01463 0.01591 1.07766 D13 0.94335 -0.00025 0.00592 -0.00542 0.00038 0.94374 D14 3.02110 -0.00028 0.00732 -0.00826 -0.00104 3.02006 D15 -1.20534 -0.00008 0.00999 -0.00975 0.00013 -1.20521 D16 -0.95431 -0.00062 -0.00721 -0.00067 -0.00766 -0.96197 D17 1.12344 -0.00066 -0.00581 -0.00351 -0.00909 1.11435 D18 -3.10301 -0.00046 -0.00314 -0.00500 -0.00791 -3.11092 D19 -0.14822 0.00069 0.01844 -0.11288 -0.09443 -0.24265 D20 3.02546 0.00071 0.01728 -0.09184 -0.07454 2.95093 D21 2.08221 -0.00049 0.00894 -0.10313 -0.09407 1.98814 D22 -1.02729 -0.00047 0.00777 -0.08208 -0.07418 -1.10147 D23 -2.29591 -0.00076 0.02421 -0.13754 -0.11349 -2.40940 D24 0.87778 -0.00074 0.02304 -0.11650 -0.09360 0.78418 D25 -3.11792 0.00008 -0.00234 0.04951 0.04717 -3.07075 D26 -0.90628 0.00044 -0.01359 0.07267 0.05928 -0.84700 D27 0.95342 -0.00003 0.00894 0.02771 0.03642 0.98984 D28 -0.00905 0.00007 -0.00104 0.02794 0.02691 0.01787 D29 2.20260 0.00044 -0.01230 0.05110 0.03903 2.24162 D30 -2.22089 -0.00004 0.01024 0.00614 0.01617 -2.20473 D31 -3.13758 -0.00006 -0.00017 0.00162 0.00146 -3.13612 D32 -1.05611 0.00005 0.00061 0.00181 0.00243 -1.05368 D33 1.06340 -0.00017 -0.00099 0.00129 0.00031 1.06371 D34 0.99955 -0.00097 0.00724 -0.02545 -0.01804 0.98151 D35 3.08102 -0.00086 0.00801 -0.02526 -0.01707 3.06395 D36 -1.08265 -0.00108 0.00642 -0.02579 -0.01919 -1.10185 D37 -0.99773 0.00105 -0.00771 0.03031 0.02241 -0.97531 D38 1.08375 0.00115 -0.00694 0.03050 0.02338 1.10713 D39 -3.07993 0.00094 -0.00853 0.02997 0.02126 -3.05867 Item Value Threshold Converged? Maximum Force 0.016892 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.188616 0.001800 NO RMS Displacement 0.047868 0.001200 NO Predicted change in Energy=-8.594455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005716 -0.165178 -0.094202 2 6 0 -0.037270 0.054215 1.417588 3 6 0 1.407254 0.161928 2.062982 4 1 0 1.380098 0.233665 3.153340 5 1 0 1.936499 -0.753931 1.786369 6 1 0 1.947440 1.018634 1.652068 7 6 0 -0.777562 1.190390 1.930907 8 6 0 -1.277812 2.324469 1.172152 9 6 0 -1.954723 3.460737 1.940469 10 1 0 -2.283318 4.237008 1.245490 11 1 0 -2.834952 3.101177 2.481713 12 1 0 -1.265103 3.920138 2.654910 13 1 0 -0.426337 2.674140 0.549261 14 1 0 -1.925726 1.892632 0.379852 15 1 0 -0.927604 1.201200 3.016551 16 1 0 -0.476379 -0.821252 1.940368 17 1 0 -1.013085 -0.277301 -0.508568 18 1 0 0.495391 0.659696 -0.613107 19 1 0 0.548754 -1.079808 -0.319973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527952 0.000000 3 C 2.599409 1.585808 0.000000 4 H 3.553320 2.248103 1.093052 0.000000 5 H 2.766836 2.164455 1.093350 1.775820 0.000000 6 H 2.875011 2.219045 1.092975 1.786580 1.777679 7 C 2.556243 1.449974 2.418388 2.658037 3.341767 8 C 3.069238 2.598699 3.560862 3.919318 4.492840 9 C 4.591925 3.943910 4.711692 4.796466 5.738362 10 H 5.134343 4.750801 5.558317 5.752152 6.558116 11 H 5.030804 4.271225 5.177918 5.142018 6.173501 12 H 5.082664 4.240743 4.649302 4.564603 5.731627 13 H 2.941546 2.787360 3.458990 4.000044 4.343398 14 H 2.854075 2.832479 4.115461 4.623081 4.888698 15 H 3.520461 2.159850 2.727809 2.506057 3.679535 16 H 2.188934 1.110206 2.128322 2.455740 2.418725 17 H 1.095017 2.184535 3.558628 4.404313 3.767487 18 H 1.095805 2.184962 2.870666 3.892343 3.135701 19 H 1.093141 2.156049 2.820888 3.805292 2.543366 6 7 8 9 10 6 H 0.000000 7 C 2.744611 0.000000 8 C 3.512517 1.453304 0.000000 9 C 4.612366 2.557396 1.529584 0.000000 10 H 5.331280 3.466839 2.161996 1.092504 0.000000 11 H 5.281720 2.861354 2.177823 1.094090 1.767105 12 H 4.443518 2.865902 2.178277 1.094099 1.767380 13 H 3.097047 2.057624 1.111428 2.211371 2.525009 14 H 4.169391 2.053581 1.110862 2.212537 2.524539 15 H 3.187636 1.096016 2.187735 2.705261 3.767060 16 H 3.056665 2.034086 3.335868 4.530004 5.416076 17 H 3.887480 2.856681 3.108714 4.566989 5.006914 18 H 2.714462 2.893796 3.017096 4.513274 4.896199 19 H 3.201363 3.461123 4.141483 5.656284 6.224133 11 12 13 14 15 11 H 0.000000 12 H 1.779079 0.000000 13 H 3.117396 2.586464 0.000000 14 H 2.589419 3.118187 1.699300 0.000000 15 H 2.744802 2.763569 2.916906 2.902845 0.000000 16 H 4.608836 4.859366 3.762373 3.449780 2.334970 17 H 4.865705 5.262090 3.189714 2.516110 3.823576 18 H 5.160419 4.940623 2.501733 2.892733 3.936059 19 H 6.064614 6.094215 3.974732 3.930420 4.302908 16 17 18 19 16 H 0.000000 17 H 2.565390 0.000000 18 H 3.107697 1.778873 0.000000 19 H 2.495374 1.766048 1.764837 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 1.537247 1.352170 0.084092 2 6 0 1.117330 -0.024521 -0.428771 3 6 0 1.800122 -1.219211 0.359453 4 1 0 1.562657 -2.197912 -0.065420 5 1 0 2.879165 -1.059046 0.285764 6 1 0 1.511931 -1.196886 1.413513 7 6 0 -0.297143 -0.341365 -0.464843 8 6 0 -1.373972 0.385457 0.186512 9 6 0 -2.789100 -0.186815 0.088819 10 1 0 -3.491364 0.462745 0.616513 11 1 0 -3.115231 -0.256380 -0.953213 12 1 0 -2.845405 -1.180705 0.542761 13 1 0 -1.044942 0.541729 1.236556 14 1 0 -1.302602 1.428049 -0.190214 15 1 0 -0.559568 -1.256113 -1.008553 16 1 0 1.463900 -0.186609 -1.470968 17 1 0 1.084795 2.158526 -0.502543 18 1 0 1.267009 1.492301 1.136766 19 1 0 2.622744 1.456010 0.007468 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1231035 1.8403119 1.5635349 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 244.1546123308 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= 3.16D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 -0.005028 0.001189 0.005702 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) = -236.165920775 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 0.001269764 0.001677606 0.000036524 2 6 -0.007723814 -0.004717455 -0.000065180 3 6 0.003368379 0.002239167 0.001484042 4 1 -0.000239205 0.000057524 -0.000187518 5 1 -0.001028655 -0.000213779 -0.000229283 6 1 -0.000273464 0.000069225 0.000086264 7 6 0.003037260 0.001704889 0.000672801 8 6 0.000919909 -0.000398656 -0.000116855 9 6 0.000073927 -0.000719296 -0.000063871 10 1 0.000072642 -0.000152373 -0.000070164 11 1 0.000030418 0.000210177 0.000200285 12 1 -0.000202120 -0.000010751 0.000099031 13 1 -0.000129254 -0.000428870 -0.000243038 14 1 -0.000375884 -0.000227137 -0.000069774 15 1 -0.000184305 -0.000011107 -0.000491746 16 1 0.001512241 0.000803360 -0.001215363 17 1 -0.000068362 0.000247262 0.000239307 18 1 -0.000076765 -0.000231933 -0.000288092 19 1 0.000017288 0.000102147 0.000222630 ------------------------------------------------------------------- Cartesian Forces: Max 0.007723814 RMS 0.001486863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279157 RMS 0.000623244 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -7.30D-04 DEPred=-8.59D-04 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.4270D+00 8.1129D-01 Trust test= 8.49D-01 RLast= 2.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00314 0.02749 0.03137 0.04050 0.04558 Eigenvalues --- 0.05281 0.05341 0.05406 0.05574 0.05586 Eigenvalues --- 0.05971 0.06271 0.10236 0.13474 0.15410 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16100 0.16334 0.17711 Eigenvalues --- 0.19056 0.21220 0.22920 0.26655 0.28508 Eigenvalues --- 0.28519 0.31181 0.34262 0.34570 0.34803 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34888 Eigenvalues --- 0.39933 RFO step: Lambda=-4.71162827D-04 EMin= 2.22469092D-03 Quartic linear search produced a step of -0.11457. Iteration 1 RMS(Cart)= 0.05712839 RMS(Int)= 0.00186065 Iteration 2 RMS(Cart)= 0.00220709 RMS(Int)= 0.00014013 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00014012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88741 -0.00044 0.00047 -0.00477 -0.00430 2.88311 R2 2.06928 -0.00005 0.00010 -0.00007 0.00003 2.06931 R3 2.07077 -0.00007 0.00011 -0.00005 0.00006 2.07083 R4 2.06574 -0.00012 0.00003 -0.00016 -0.00013 2.06561 R5 2.99674 0.00228 -0.00101 0.01424 0.01323 3.00997 R6 2.74005 -0.00171 -0.00492 0.00527 0.00035 2.74040 R7 2.09799 -0.00180 0.00012 -0.00330 -0.00319 2.09480 R8 2.06557 -0.00018 0.00024 -0.00119 -0.00095 2.06462 R9 2.06613 -0.00026 0.00006 -0.00059 -0.00053 2.06560 R10 2.06542 -0.00011 0.00011 -0.00049 -0.00038 2.06504 R11 2.74635 -0.00134 -0.00294 0.00003 -0.00292 2.74343 R12 2.07117 -0.00046 0.00004 -0.00082 -0.00078 2.07039 R13 2.89049 -0.00041 0.00101 -0.00647 -0.00546 2.88503 R14 2.10029 -0.00010 -0.00018 0.00222 0.00204 2.10234 R15 2.09923 0.00036 -0.00017 0.00330 0.00312 2.10235 R16 2.06453 -0.00009 0.00005 -0.00021 -0.00016 2.06437 R17 2.06753 0.00001 0.00009 -0.00002 0.00007 2.06760 R18 2.06755 -0.00007 0.00009 -0.00021 -0.00012 2.06743 A1 1.94993 -0.00046 0.00076 -0.00427 -0.00352 1.94641 A2 1.94968 0.00065 -0.00025 0.00612 0.00588 1.95556 A3 1.91236 -0.00030 -0.00094 0.00197 0.00103 1.91339 A4 1.89503 -0.00011 -0.00002 -0.00110 -0.00112 1.89391 A5 1.87842 0.00034 0.00008 -0.00002 0.00005 1.87848 A6 1.87557 -0.00011 0.00038 -0.00288 -0.00251 1.87306 A7 1.97536 0.00046 0.00128 -0.00932 -0.00806 1.96730 A8 2.06386 -0.00003 -0.00179 0.00585 0.00375 2.06762 A9 1.93997 -0.00001 0.00022 0.01150 0.01158 1.95156 A10 1.84187 -0.00151 -0.00048 -0.01804 -0.01854 1.82333 A11 1.79487 0.00011 0.00274 -0.01181 -0.00890 1.78597 A12 1.82272 0.00099 -0.00162 0.02066 0.01884 1.84156 A13 1.96905 -0.00013 0.00078 -0.00162 -0.00085 1.96820 A14 1.85571 -0.00140 0.00021 -0.01108 -0.01088 1.84483 A15 1.92883 0.00004 0.00044 -0.00021 0.00023 1.92906 A16 1.89587 0.00062 -0.00034 0.00271 0.00235 1.89821 A17 1.91332 0.00014 -0.00071 0.00454 0.00383 1.91716 A18 1.89888 0.00074 -0.00041 0.00557 0.00516 1.90404 A19 2.21727 -0.00175 0.00004 -0.00181 -0.00248 2.21479 A20 2.01340 0.00098 -0.00004 0.00198 0.00123 2.01463 A21 2.05142 0.00078 0.00007 0.00281 0.00217 2.05359 A22 2.05983 -0.00036 -0.00108 0.00867 0.00755 2.06738 A23 1.84876 -0.00000 -0.00111 0.00268 0.00149 1.85025 A24 1.84396 0.00004 -0.00143 -0.00003 -0.00145 1.84251 A25 1.96800 0.00045 0.00029 0.00595 0.00620 1.97419 A26 1.97026 0.00001 0.00059 -0.00162 -0.00100 1.96926 A27 1.74103 -0.00012 0.00323 -0.02037 -0.01712 1.72391 A28 1.91921 -0.00031 -0.00008 -0.00112 -0.00120 1.91801 A29 1.93949 0.00036 0.00012 0.00261 0.00272 1.94221 A30 1.94012 0.00020 0.00010 0.00173 0.00182 1.94194 A31 1.88202 -0.00001 -0.00011 -0.00063 -0.00074 1.88129 A32 1.88244 0.00005 -0.00011 -0.00046 -0.00057 1.88187 A33 1.89870 -0.00031 0.00008 -0.00230 -0.00223 1.89647 D1 3.10053 0.00075 0.00005 0.02260 0.02266 3.12319 D2 -1.01657 -0.00101 -0.00103 -0.00691 -0.00798 -1.02455 D3 1.09094 0.00032 -0.00440 0.03576 0.03140 1.12234 D4 -1.05594 0.00074 0.00038 0.02250 0.02289 -1.03305 D5 1.11014 -0.00102 -0.00070 -0.00701 -0.00775 1.10239 D6 -3.06553 0.00032 -0.00407 0.03567 0.03163 -3.03390 D7 1.02044 0.00081 0.00009 0.02403 0.02414 1.04458 D8 -3.09666 -0.00095 -0.00098 -0.00548 -0.00651 -3.10317 D9 -0.98915 0.00039 -0.00436 0.03720 0.03287 -0.95627 D10 -3.05658 -0.00032 -0.00185 -0.00985 -0.01163 -3.06821 D11 -0.98025 -0.00053 -0.00169 -0.01457 -0.01618 -0.99643 D12 1.07766 -0.00044 -0.00182 -0.01444 -0.01619 1.06147 D13 0.94374 0.00059 -0.00004 0.00386 0.00376 0.94750 D14 3.02006 0.00038 0.00012 -0.00086 -0.00078 3.01927 D15 -1.20521 0.00047 -0.00002 -0.00074 -0.00079 -1.20601 D16 -0.96197 -0.00002 0.00088 -0.00818 -0.00734 -0.96931 D17 1.11435 -0.00024 0.00104 -0.01290 -0.01188 1.10247 D18 -3.11092 -0.00015 0.00091 -0.01277 -0.01189 -3.12281 D19 -0.24265 0.00093 0.01082 0.10385 0.11471 -0.12794 D20 2.95093 0.00066 0.00854 0.03347 0.04208 2.99300 D21 1.98814 0.00019 0.01078 0.07942 0.09024 2.07838 D22 -1.10147 -0.00008 0.00850 0.00904 0.01760 -1.08387 D23 -2.40940 0.00014 0.01300 0.06769 0.08058 -2.32882 D24 0.78418 -0.00013 0.01072 -0.00269 0.00794 0.79212 D25 -3.07075 -0.00019 -0.00540 0.01590 0.01049 -3.06027 D26 -0.84700 0.00014 -0.00679 0.03306 0.02625 -0.82074 D27 0.98984 0.00003 -0.00417 0.01156 0.00739 0.99723 D28 0.01787 0.00008 -0.00308 0.08760 0.08452 0.10239 D29 2.24162 0.00042 -0.00447 0.10476 0.10029 2.34191 D30 -2.20473 0.00031 -0.00185 0.08326 0.08142 -2.12330 D31 -3.13612 0.00011 -0.00017 0.00507 0.00491 -3.13121 D32 -1.05368 0.00012 -0.00028 0.00521 0.00495 -1.04873 D33 1.06371 0.00012 -0.00004 0.00526 0.00525 1.06896 D34 0.98151 0.00001 0.00207 -0.01177 -0.00973 0.97178 D35 3.06395 0.00002 0.00196 -0.01163 -0.00970 3.05425 D36 -1.10185 0.00002 0.00220 -0.01157 -0.00940 -1.11124 D37 -0.97531 -0.00014 -0.00257 0.01102 0.00846 -0.96685 D38 1.10713 -0.00012 -0.00268 0.01117 0.00850 1.11562 D39 -3.05867 -0.00012 -0.00244 0.01122 0.00880 -3.04987 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.174283 0.001800 NO RMS Displacement 0.057342 0.001200 NO Predicted change in Energy=-2.609071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025714 -0.131515 -0.101647 2 6 0 -0.041129 0.053853 1.411250 3 6 0 1.399728 0.143522 2.084248 4 1 0 1.354358 0.202671 3.174253 5 1 0 1.915285 -0.778498 1.803390 6 1 0 1.954689 0.997959 1.689142 7 6 0 -0.758173 1.199824 1.936189 8 6 0 -1.315844 2.302776 1.174539 9 6 0 -1.942578 3.468627 1.935321 10 1 0 -2.324920 4.210102 1.230050 11 1 0 -2.779776 3.134057 2.555221 12 1 0 -1.208104 3.964341 2.576983 13 1 0 -0.518563 2.621213 0.466998 14 1 0 -2.014946 1.838128 0.444438 15 1 0 -0.900471 1.208522 3.022478 16 1 0 -0.483277 -0.828897 1.915309 17 1 0 -0.974122 -0.209275 -0.541389 18 1 0 0.559238 0.689649 -0.593477 19 1 0 0.562738 -1.054499 -0.335129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525676 0.000000 3 C 2.596478 1.592808 0.000000 4 H 3.550845 2.253378 1.092551 0.000000 5 H 2.760114 2.161975 1.093069 1.776682 0.000000 6 H 2.864190 2.225275 1.092774 1.788417 1.780563 7 C 2.557287 1.450159 2.407121 2.643843 3.328478 8 C 3.058464 2.595878 3.586681 3.941989 4.508868 9 C 4.580878 3.943456 4.716940 4.803250 5.739215 10 H 5.113564 4.745834 5.580299 5.777242 6.572228 11 H 5.059019 4.277442 5.160752 5.105613 6.157672 12 H 5.047118 4.244134 4.652121 4.590545 5.731363 13 H 2.863059 2.776850 3.526230 4.084901 4.389487 14 H 2.888251 2.830956 4.149779 4.634525 4.913267 15 H 3.523305 2.160506 2.702853 2.473667 3.655531 16 H 2.193975 1.108521 2.125993 2.454787 2.401700 17 H 1.095031 2.180026 3.557191 4.404262 3.764396 18 H 1.095836 2.187146 2.859177 3.881386 3.120783 19 H 1.093072 2.154748 2.826516 3.810893 2.545353 6 7 8 9 10 6 H 0.000000 7 C 2.731557 0.000000 8 C 3.558616 1.451761 0.000000 9 C 4.620985 2.559353 1.526694 0.000000 10 H 5.370632 3.466281 2.158520 1.092418 0.000000 11 H 5.265754 2.865542 2.177247 1.094126 1.766591 12 H 4.426166 2.873257 2.176983 1.094036 1.766892 13 H 3.200870 2.058224 1.112508 2.214024 2.523835 14 H 4.244193 2.052372 1.112515 2.210542 2.517843 15 H 3.158174 1.095604 2.187419 2.715874 3.775094 16 H 3.054871 2.047367 3.324046 4.538576 5.408580 17 H 3.874355 2.858424 3.061305 4.538609 4.949095 18 H 2.693082 2.897424 3.040394 4.514048 4.902776 19 H 3.201216 3.462031 4.132730 5.647143 6.205189 11 12 13 14 15 11 H 0.000000 12 H 1.777638 0.000000 13 H 3.120379 2.594513 0.000000 14 H 2.592258 3.117615 1.689051 0.000000 15 H 2.730897 2.808494 2.944831 2.878324 0.000000 16 H 4.624759 4.892679 3.741940 3.409178 2.356046 17 H 4.901759 5.215176 3.039086 2.499406 3.836239 18 H 5.199850 4.888653 2.452999 3.003780 3.933842 19 H 6.088556 6.066715 3.914521 3.952147 4.305319 16 17 18 19 16 H 0.000000 17 H 2.580742 0.000000 18 H 3.112367 1.778194 0.000000 19 H 2.491890 1.766037 1.763181 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 1.523197 1.353913 0.097041 2 6 0 1.115804 -0.017994 -0.431722 3 6 0 1.814775 -1.213139 0.355744 4 1 0 1.581318 -2.192605 -0.068301 5 1 0 2.889947 -1.038139 0.265310 6 1 0 1.536534 -1.190417 1.412257 7 6 0 -0.292228 -0.364863 -0.441252 8 6 0 -1.381982 0.398739 0.139229 9 6 0 -2.785769 -0.200769 0.111567 10 1 0 -3.494538 0.490946 0.572603 11 1 0 -3.118391 -0.385827 -0.914215 12 1 0 -2.826318 -1.141939 0.667867 13 1 0 -1.047904 0.681387 1.162056 14 1 0 -1.331542 1.401943 -0.339024 15 1 0 -0.543941 -1.295645 -0.961477 16 1 0 1.468252 -0.180581 -1.470069 17 1 0 1.046366 2.160599 -0.469511 18 1 0 1.272324 1.477451 1.156596 19 1 0 2.605116 1.477513 0.002269 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1307747 1.8429753 1.5608320 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 244.2033437797 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= 3.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999968 0.007498 -0.000379 -0.002595 Ang= 0.91 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) = -236.165946874 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000682273 0.000120282 -0.000352379 2 6 -0.000561832 0.000884044 0.001807890 3 6 0.002073391 0.000767229 -0.000054845 4 1 -0.000196344 0.000052083 -0.000003631 5 1 0.000104435 0.000174638 -0.000055147 6 1 0.000017240 -0.000194947 0.000208708 7 6 -0.006355321 -0.004986230 -0.000823375 8 6 0.006462272 0.001656954 -0.002840421 9 6 -0.000625949 0.000158805 0.000693193 10 1 0.000028975 -0.000033878 -0.000053673 11 1 0.000014404 0.000003601 0.000167294 12 1 -0.000032746 -0.000059942 -0.000031977 13 1 -0.000891509 0.000638664 0.000647149 14 1 -0.000515077 -0.001482419 0.001362081 15 1 0.001416662 0.000873602 -0.000183258 16 1 -0.000021847 0.001303344 -0.000745023 17 1 -0.000003049 0.000007293 -0.000341695 18 1 -0.000155908 0.000164741 0.000356431 19 1 -0.000075523 -0.000047865 0.000242679 ------------------------------------------------------------------- Cartesian Forces: Max 0.006462272 RMS 0.001571841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002691673 RMS 0.000631658 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.61D-05 DEPred=-2.61D-04 R= 1.00D-01 Trust test= 1.00D-01 RLast= 2.51D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00151 0.00237 0.00237 0.00237 0.00273 Eigenvalues --- 0.00649 0.02094 0.03777 0.04380 0.04731 Eigenvalues --- 0.05278 0.05333 0.05389 0.05572 0.05581 Eigenvalues --- 0.06034 0.06371 0.10318 0.14051 0.15156 Eigenvalues --- 0.15945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16069 0.16200 0.16296 0.17490 Eigenvalues --- 0.18868 0.21209 0.22684 0.25130 0.28516 Eigenvalues --- 0.28603 0.31273 0.34007 0.34529 0.34795 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34845 0.34895 Eigenvalues --- 0.42688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.98723433D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70542 0.29458 Iteration 1 RMS(Cart)= 0.06522310 RMS(Int)= 0.00172752 Iteration 2 RMS(Cart)= 0.00341393 RMS(Int)= 0.00051501 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00051501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88311 0.00002 0.00127 -0.01017 -0.00891 2.87420 R2 2.06931 0.00014 -0.00001 0.00019 0.00018 2.06949 R3 2.07083 -0.00011 -0.00002 0.00005 0.00003 2.07086 R4 2.06561 -0.00005 0.00004 -0.00019 -0.00015 2.06545 R5 3.00997 0.00189 -0.00390 0.02599 0.02209 3.03206 R6 2.74040 -0.00269 -0.00010 0.00423 0.00412 2.74453 R7 2.09480 -0.00137 0.00094 -0.00605 -0.00512 2.08968 R8 2.06462 0.00001 0.00028 -0.00219 -0.00191 2.06271 R9 2.06560 -0.00008 0.00016 -0.00088 -0.00072 2.06488 R10 2.06504 -0.00022 0.00011 -0.00114 -0.00103 2.06401 R11 2.74343 -0.00101 0.00086 -0.00054 0.00032 2.74375 R12 2.07039 -0.00036 0.00023 -0.00151 -0.00128 2.06911 R13 2.88503 0.00069 0.00161 -0.01193 -0.01032 2.87471 R14 2.10234 -0.00087 -0.00060 0.00326 0.00266 2.10500 R15 2.10235 0.00005 -0.00092 0.00602 0.00510 2.10745 R16 2.06437 0.00000 0.00005 -0.00032 -0.00027 2.06410 R17 2.06760 0.00008 -0.00002 0.00002 -0.00000 2.06759 R18 2.06743 -0.00007 0.00003 -0.00046 -0.00043 2.06700 A1 1.94641 0.00059 0.00104 -0.00619 -0.00515 1.94126 A2 1.95556 -0.00057 -0.00173 0.00746 0.00573 1.96129 A3 1.91339 -0.00030 -0.00030 0.00347 0.00317 1.91656 A4 1.89391 -0.00004 0.00033 -0.00181 -0.00147 1.89244 A5 1.87848 -0.00006 -0.00002 0.00044 0.00043 1.87891 A6 1.87306 0.00040 0.00074 -0.00358 -0.00285 1.87021 A7 1.96730 0.00004 0.00238 -0.01356 -0.01118 1.95612 A8 2.06762 -0.00053 -0.00111 0.00735 0.00587 2.07348 A9 1.95156 -0.00003 -0.00341 0.01787 0.01413 1.96569 A10 1.82333 0.00016 0.00546 -0.02618 -0.02069 1.80264 A11 1.78597 0.00043 0.00262 -0.01886 -0.01605 1.76992 A12 1.84156 0.00007 -0.00555 0.02952 0.02365 1.86521 A13 1.96820 -0.00037 0.00025 -0.00447 -0.00424 1.96395 A14 1.84483 0.00019 0.00321 -0.01615 -0.01297 1.83185 A15 1.92906 0.00029 -0.00007 -0.00061 -0.00068 1.92838 A16 1.89821 0.00010 -0.00069 0.00479 0.00405 1.90226 A17 1.91716 -0.00002 -0.00113 0.00797 0.00684 1.92400 A18 1.90404 -0.00018 -0.00152 0.00819 0.00666 1.91070 A19 2.21479 -0.00124 0.00073 -0.00641 -0.00845 2.20635 A20 2.01463 0.00070 -0.00036 0.00235 -0.00078 2.01385 A21 2.05359 0.00056 -0.00064 0.00620 0.00277 2.05635 A22 2.06738 -0.00059 -0.00222 0.01433 0.01193 2.07931 A23 1.85025 0.00132 -0.00044 0.01195 0.01123 1.86149 A24 1.84251 -0.00118 0.00043 -0.00831 -0.00782 1.83469 A25 1.97419 -0.00054 -0.00183 0.01108 0.00898 1.98317 A26 1.96926 0.00067 0.00029 -0.00390 -0.00355 1.96571 A27 1.72391 0.00050 0.00504 -0.03375 -0.02865 1.69526 A28 1.91801 -0.00009 0.00035 -0.00184 -0.00148 1.91653 A29 1.94221 0.00010 -0.00080 0.00382 0.00301 1.94523 A30 1.94194 -0.00006 -0.00054 0.00190 0.00136 1.94330 A31 1.88129 0.00005 0.00022 -0.00035 -0.00013 1.88116 A32 1.88187 0.00006 0.00017 -0.00036 -0.00020 1.88167 A33 1.89647 -0.00006 0.00066 -0.00338 -0.00272 1.89375 D1 3.12319 0.00028 -0.00667 0.02999 0.02333 -3.13667 D2 -1.02455 0.00010 0.00235 -0.01314 -0.01084 -1.03539 D3 1.12234 -0.00027 -0.00925 0.05072 0.04153 1.16387 D4 -1.03305 0.00024 -0.00674 0.02853 0.02179 -1.01126 D5 1.10239 0.00006 0.00228 -0.01460 -0.01238 1.09001 D6 -3.03390 -0.00030 -0.00932 0.04926 0.03999 -2.99391 D7 1.04458 0.00018 -0.00711 0.03107 0.02397 1.06855 D8 -3.10317 -0.00000 0.00192 -0.01206 -0.01020 -3.11336 D9 -0.95627 -0.00036 -0.00968 0.05180 0.04217 -0.91410 D10 -3.06821 -0.00027 0.00343 -0.00773 -0.00427 -3.07248 D11 -0.99643 -0.00023 0.00477 -0.01458 -0.00975 -1.00618 D12 1.06147 -0.00019 0.00477 -0.01442 -0.00960 1.05187 D13 0.94750 0.00026 -0.00111 0.01209 0.01093 0.95843 D14 3.01927 0.00030 0.00023 0.00524 0.00545 3.02472 D15 -1.20601 0.00034 0.00023 0.00540 0.00560 -1.20041 D16 -0.96931 -0.00002 0.00216 -0.00470 -0.00257 -0.97187 D17 1.10247 0.00002 0.00350 -0.01155 -0.00805 1.09442 D18 -3.12281 0.00006 0.00350 -0.01140 -0.00790 -3.13071 D19 -0.12794 -0.00111 -0.03379 -0.04500 -0.07857 -0.20651 D20 2.99300 0.00028 -0.01239 0.08152 0.06909 3.06209 D21 2.07838 -0.00130 -0.02658 -0.08057 -0.10697 1.97141 D22 -1.08387 0.00009 -0.00518 0.04594 0.04069 -1.04317 D23 -2.32882 -0.00074 -0.02374 -0.10045 -0.12422 -2.45304 D24 0.79212 0.00064 -0.00234 0.02606 0.02344 0.81556 D25 -3.06027 0.00056 -0.00309 0.13069 0.12756 -2.93271 D26 -0.82074 0.00055 -0.00773 0.16840 0.16077 -0.65997 D27 0.99723 0.00115 -0.00218 0.13251 0.13035 1.12758 D28 0.10239 -0.00086 -0.02490 0.00173 -0.02326 0.07913 D29 2.34191 -0.00087 -0.02954 0.03945 0.00995 2.35186 D30 -2.12330 -0.00027 -0.02399 0.00355 -0.02047 -2.14378 D31 -3.13121 0.00081 -0.00145 0.01977 0.01837 -3.11283 D32 -1.04873 0.00087 -0.00146 0.02057 0.01916 -1.02957 D33 1.06896 0.00083 -0.00155 0.02022 0.01872 1.08767 D34 0.97178 -0.00006 0.00287 -0.02105 -0.01823 0.95355 D35 3.05425 0.00001 0.00286 -0.02026 -0.01745 3.03681 D36 -1.11124 -0.00004 0.00277 -0.02061 -0.01789 -1.12913 D37 -0.96685 -0.00077 -0.00249 0.01671 0.01421 -0.95264 D38 1.11562 -0.00070 -0.00250 0.01750 0.01500 1.13062 D39 -3.04987 -0.00075 -0.00259 0.01715 0.01456 -3.03532 Item Value Threshold Converged? Maximum Force 0.002692 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.189244 0.001800 NO RMS Displacement 0.066119 0.001200 NO Predicted change in Energy=-3.873338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036998 -0.138065 -0.109116 2 6 0 -0.070854 0.021050 1.399651 3 6 0 1.365822 0.199143 2.091501 4 1 0 1.302879 0.244788 3.180267 5 1 0 1.929267 -0.692133 1.804942 6 1 0 1.868918 1.088032 1.704550 7 6 0 -0.838160 1.132880 1.932915 8 6 0 -1.336043 2.273677 1.185385 9 6 0 -1.880866 3.475034 1.943047 10 1 0 -2.238632 4.227169 1.236394 11 1 0 -2.720253 3.195186 2.586647 12 1 0 -1.107960 3.938891 2.562621 13 1 0 -0.550279 2.534664 0.440220 14 1 0 -2.074469 1.849711 0.465192 15 1 0 -0.944154 1.150260 3.022561 16 1 0 -0.441975 -0.893456 1.898420 17 1 0 -0.950971 -0.253516 -0.567255 18 1 0 0.541542 0.711424 -0.583139 19 1 0 0.619038 -1.032181 -0.346637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520963 0.000000 3 C 2.592720 1.604497 0.000000 4 H 3.545289 2.260043 1.091538 0.000000 5 H 2.747962 2.161799 1.092685 1.778118 0.000000 6 H 2.854581 2.234755 1.092228 1.791425 1.784015 7 C 2.559511 1.452341 2.398864 2.632231 3.317485 8 C 3.062266 2.592477 3.524884 3.880702 4.454451 9 C 4.576468 3.937185 4.614594 4.701216 5.648139 10 H 5.103347 4.734696 5.472502 5.672768 6.472570 11 H 5.097071 4.301559 5.090918 5.024223 6.110675 12 H 5.007064 4.216345 4.508577 4.454215 5.589742 13 H 2.791083 2.732876 3.442794 4.023131 4.292184 14 H 2.956244 2.869092 4.147874 4.621027 4.928063 15 H 3.525599 2.161390 2.665987 2.427737 3.624026 16 H 2.197779 1.105813 2.121128 2.446067 2.381608 17 H 1.095127 2.172260 3.555477 4.401371 3.757057 18 H 1.095852 2.187030 2.845271 3.867894 3.098175 19 H 1.092991 2.152851 2.831672 3.812787 2.541973 6 7 8 9 10 6 H 0.000000 7 C 2.717064 0.000000 8 C 3.456452 1.451932 0.000000 9 C 4.451465 2.563791 1.521231 0.000000 10 H 5.190887 3.467143 2.152533 1.092274 0.000000 11 H 5.126274 2.867533 2.174570 1.094124 1.766390 12 H 4.210165 2.888429 2.172957 1.093809 1.766466 13 H 3.089303 2.067852 1.113916 2.216584 2.519722 14 H 4.203150 2.048540 1.115212 2.205270 2.504797 15 H 3.107153 1.094927 2.188803 2.728984 3.785951 16 H 3.050264 2.064992 3.367270 4.599577 5.466905 17 H 3.861687 2.861062 3.099473 4.590034 4.998776 18 H 2.671570 2.900298 3.015565 4.459508 4.837409 19 H 3.203884 3.465152 4.134988 5.639784 6.191367 11 12 13 14 15 11 H 0.000000 12 H 1.775715 0.000000 13 H 3.122855 2.605274 0.000000 14 H 2.593822 3.114165 1.671209 0.000000 15 H 2.743404 2.831049 2.956382 2.882183 0.000000 16 H 4.730877 4.923036 3.726940 3.499163 2.385928 17 H 4.997100 5.234220 2.991573 2.598415 3.854532 18 H 5.182270 4.799293 2.358716 3.039442 3.924403 19 H 6.133975 6.013141 3.835209 4.027325 4.307913 16 17 18 19 16 H 0.000000 17 H 2.597721 0.000000 18 H 3.114655 1.777345 0.000000 19 H 2.487021 1.766329 1.761277 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 1.557152 1.326719 0.132042 2 6 0 1.127879 -0.011529 -0.449461 3 6 0 1.726848 -1.248704 0.378213 4 1 0 1.480565 -2.211833 -0.072545 5 1 0 2.810213 -1.109239 0.349389 6 1 0 1.383142 -1.217626 1.414487 7 6 0 -0.289607 -0.317800 -0.528361 8 6 0 -1.367172 0.418300 0.108126 9 6 0 -2.759505 -0.193243 0.147740 10 1 0 -3.453436 0.497270 0.632212 11 1 0 -3.136946 -0.394571 -0.859292 12 1 0 -2.767534 -1.128492 0.714893 13 1 0 -0.990400 0.735742 1.107167 14 1 0 -1.354304 1.425241 -0.371043 15 1 0 -0.539146 -1.260491 -1.026286 16 1 0 1.552125 -0.194563 -1.454119 17 1 0 1.136905 2.160692 -0.439959 18 1 0 1.259284 1.440789 1.180448 19 1 0 2.645968 1.414619 0.094852 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0121528 1.8697968 1.5880832 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 244.6024722011 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= 3.10D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999953 -0.004798 0.002595 0.007987 Ang= -1.11 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) = -236.165717329 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.002370177 -0.000930261 -0.002440165 2 6 -0.001548706 -0.000068432 0.005449694 3 6 -0.001220986 0.002141225 -0.000755593 4 1 0.000397636 0.000087583 0.000489242 5 1 0.000319665 0.000098778 -0.000192146 6 1 0.000387327 -0.000103265 0.000377491 7 6 0.008923558 0.002064533 -0.000875700 8 6 0.003983845 -0.003383129 -0.008426367 9 6 -0.001636747 0.001683597 0.002334810 10 1 -0.000058379 0.000133835 -0.000022093 11 1 -0.000098418 -0.000032098 0.000103523 12 1 0.000238263 -0.000045073 -0.000017185 13 1 -0.000450541 0.000610398 0.003323846 14 1 -0.001682041 -0.001310516 0.002614091 15 1 -0.003951988 -0.001756099 -0.000484824 16 1 -0.001051702 0.000781674 -0.001767986 17 1 0.000189818 -0.000142237 -0.000819154 18 1 -0.000173382 0.000398313 0.000739121 19 1 -0.000197045 -0.000228824 0.000369394 ------------------------------------------------------------------- Cartesian Forces: Max 0.008923558 RMS 0.002273276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004872737 RMS 0.001058980 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 DE= 2.30D-04 DEPred=-3.87D-04 R=-5.93D-01 Trust test=-5.93D-01 RLast= 3.38D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00237 0.00237 0.00237 0.00280 Eigenvalues --- 0.02097 0.02137 0.03372 0.04297 0.04612 Eigenvalues --- 0.05284 0.05340 0.05383 0.05560 0.05570 Eigenvalues --- 0.06118 0.06484 0.10510 0.13755 0.15185 Eigenvalues --- 0.15810 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16040 0.16072 0.16167 0.17298 Eigenvalues --- 0.18962 0.21110 0.22472 0.25249 0.28490 Eigenvalues --- 0.28520 0.31569 0.33967 0.34556 0.34791 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34861 0.34974 Eigenvalues --- 0.41770 RFO step: Lambda=-6.73995541D-04 EMin= 1.74252231D-03 Quartic linear search produced a step of -0.62122. Iteration 1 RMS(Cart)= 0.07326443 RMS(Int)= 0.00268462 Iteration 2 RMS(Cart)= 0.00359010 RMS(Int)= 0.00023768 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00023764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87420 0.00205 0.00553 0.00006 0.00559 2.87979 R2 2.06949 0.00019 -0.00011 0.00025 0.00014 2.06963 R3 2.07086 -0.00009 -0.00002 -0.00057 -0.00059 2.07027 R4 2.06545 0.00000 0.00010 -0.00027 -0.00018 2.06528 R5 3.03206 0.00011 -0.01372 0.01312 -0.00060 3.03146 R6 2.74453 -0.00487 -0.00256 -0.00311 -0.00567 2.73886 R7 2.08968 -0.00109 0.00318 -0.00616 -0.00298 2.08671 R8 2.06271 0.00047 0.00119 -0.00041 0.00078 2.06348 R9 2.06488 0.00013 0.00045 -0.00048 -0.00003 2.06484 R10 2.06401 -0.00004 0.00064 -0.00090 -0.00026 2.06375 R11 2.74375 -0.00190 -0.00020 -0.00058 -0.00078 2.74298 R12 2.06911 -0.00013 0.00079 -0.00145 -0.00065 2.06846 R13 2.87471 0.00313 0.00641 0.00150 0.00791 2.88262 R14 2.10500 -0.00240 -0.00165 -0.00318 -0.00483 2.10016 R15 2.10745 -0.00008 -0.00317 0.00168 -0.00149 2.10596 R16 2.06410 0.00013 0.00017 -0.00007 0.00010 2.06420 R17 2.06759 0.00015 0.00000 0.00017 0.00017 2.06776 R18 2.06700 0.00014 0.00027 -0.00025 0.00001 2.06701 A1 1.94126 0.00149 0.00320 0.00314 0.00634 1.94760 A2 1.96129 -0.00132 -0.00356 -0.00252 -0.00607 1.95522 A3 1.91656 -0.00054 -0.00197 -0.00050 -0.00247 1.91408 A4 1.89244 -0.00008 0.00091 -0.00091 0.00001 1.89244 A5 1.87891 -0.00035 -0.00027 -0.00011 -0.00038 1.87853 A6 1.87021 0.00081 0.00177 0.00090 0.00266 1.87287 A7 1.95612 0.00142 0.00695 -0.00444 0.00252 1.95863 A8 2.07348 -0.00024 -0.00365 -0.00373 -0.00712 2.06636 A9 1.96569 -0.00122 -0.00878 0.00131 -0.00732 1.95837 A10 1.80264 -0.00149 0.01285 -0.01309 -0.00024 1.80240 A11 1.76992 0.00118 0.00997 0.00852 0.01836 1.78828 A12 1.86521 0.00056 -0.01469 0.01264 -0.00190 1.86331 A13 1.96395 0.00048 0.00263 -0.00250 0.00014 1.96410 A14 1.83185 0.00008 0.00806 -0.00486 0.00322 1.83507 A15 1.92838 0.00062 0.00042 0.00184 0.00227 1.93064 A16 1.90226 -0.00020 -0.00251 0.00225 -0.00023 1.90203 A17 1.92400 -0.00057 -0.00425 0.00145 -0.00280 1.92120 A18 1.91070 -0.00042 -0.00414 0.00168 -0.00245 1.90825 A19 2.20635 -0.00022 0.00525 -0.00772 -0.00124 2.20510 A20 2.01385 0.00073 0.00048 0.00428 0.00600 2.01985 A21 2.05635 -0.00030 -0.00172 0.00094 0.00046 2.05681 A22 2.07931 -0.00135 -0.00741 -0.00406 -0.01149 2.06782 A23 1.86149 0.00100 -0.00698 0.01712 0.01038 1.87187 A24 1.83469 -0.00044 0.00486 -0.01877 -0.01417 1.82052 A25 1.98317 -0.00029 -0.00558 0.00640 0.00104 1.98422 A26 1.96571 0.00011 0.00221 -0.00703 -0.00513 1.96057 A27 1.69526 0.00156 0.01780 0.00758 0.02540 1.72066 A28 1.91653 0.00016 0.00092 -0.00040 0.00052 1.91705 A29 1.94523 0.00005 -0.00187 0.00188 0.00001 1.94523 A30 1.94330 -0.00032 -0.00085 -0.00052 -0.00136 1.94194 A31 1.88116 -0.00005 0.00008 0.00058 0.00066 1.88182 A32 1.88167 0.00005 0.00012 0.00013 0.00025 1.88192 A33 1.89375 0.00011 0.00169 -0.00170 -0.00001 1.89374 D1 -3.13667 0.00091 -0.01449 0.01682 0.00231 -3.13436 D2 -1.03539 -0.00010 0.00673 -0.00821 -0.00145 -1.03685 D3 1.16387 -0.00071 -0.02580 0.00815 -0.01766 1.14621 D4 -1.01126 0.00095 -0.01353 0.01612 0.00257 -1.00869 D5 1.09001 -0.00007 0.00769 -0.00891 -0.00119 1.08882 D6 -2.99391 -0.00067 -0.02484 0.00745 -0.01740 -3.01131 D7 1.06855 0.00076 -0.01489 0.01530 0.00039 1.06894 D8 -3.11336 -0.00026 0.00633 -0.00973 -0.00337 -3.11673 D9 -0.91410 -0.00086 -0.02620 0.00663 -0.01958 -0.93368 D10 -3.07248 -0.00005 0.00265 0.00719 0.00979 -3.06269 D11 -1.00618 0.00001 0.00606 0.00559 0.01157 -0.99461 D12 1.05187 -0.00012 0.00596 0.00575 0.01164 1.06351 D13 0.95843 0.00041 -0.00679 0.02401 0.01727 0.97570 D14 3.02472 0.00047 -0.00338 0.02241 0.01905 3.04377 D15 -1.20041 0.00034 -0.00348 0.02257 0.01913 -1.18128 D16 -0.97187 -0.00012 0.00159 0.01166 0.01329 -0.95858 D17 1.09442 -0.00006 0.00500 0.01005 0.01507 1.10949 D18 -3.13071 -0.00019 0.00491 0.01021 0.01515 -3.11556 D19 -0.20651 -0.00029 0.04881 -0.14647 -0.09774 -0.30424 D20 3.06209 -0.00230 -0.04292 -0.12282 -0.16580 2.89629 D21 1.97141 0.00019 0.06645 -0.16575 -0.09935 1.87206 D22 -1.04317 -0.00182 -0.02528 -0.14210 -0.16742 -1.21059 D23 -2.45304 0.00110 0.07717 -0.15720 -0.07992 -2.53296 D24 0.81556 -0.00091 -0.01456 -0.13355 -0.14799 0.66757 D25 -2.93271 -0.00135 -0.07924 0.01894 -0.06017 -2.99287 D26 -0.65997 -0.00195 -0.09987 0.04144 -0.05846 -0.71843 D27 1.12758 -0.00006 -0.08098 0.04877 -0.03229 1.09529 D28 0.07913 0.00076 0.01445 -0.00503 0.00954 0.08866 D29 2.35186 0.00017 -0.00618 0.01747 0.01124 2.36311 D30 -2.14378 0.00206 0.01272 0.02480 0.03741 -2.10636 D31 -3.11283 0.00051 -0.01141 0.02809 0.01661 -3.09622 D32 -1.02957 0.00059 -0.01190 0.02974 0.01778 -1.01180 D33 1.08767 0.00055 -0.01163 0.02851 0.01682 1.10449 D34 0.95355 0.00062 0.01133 -0.00023 0.01113 0.96468 D35 3.03681 0.00070 0.01084 0.00142 0.01230 3.04910 D36 -1.12913 0.00066 0.01111 0.00020 0.01134 -1.11779 D37 -0.95264 -0.00121 -0.00883 -0.00917 -0.01797 -0.97061 D38 1.13062 -0.00113 -0.00932 -0.00752 -0.01681 1.11381 D39 -3.03532 -0.00117 -0.00904 -0.00875 -0.01776 -3.05308 Item Value Threshold Converged? Maximum Force 0.004873 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.244741 0.001800 NO RMS Displacement 0.073303 0.001200 NO Predicted change in Energy=-5.154320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006011 -0.176831 -0.096982 2 6 0 -0.072135 0.016912 1.413126 3 6 0 1.379563 0.230240 2.061551 4 1 0 1.346334 0.290834 3.151311 5 1 0 1.954027 -0.653017 1.772118 6 1 0 1.856838 1.122538 1.650851 7 6 0 -0.835650 1.134303 1.931846 8 6 0 -1.265377 2.302820 1.185644 9 6 0 -1.890309 3.465103 1.950794 10 1 0 -2.201963 4.244341 1.251626 11 1 0 -2.773752 3.145899 2.511989 12 1 0 -1.176304 3.909054 2.650465 13 1 0 -0.420768 2.603372 0.528817 14 1 0 -1.947086 1.895089 0.403998 15 1 0 -1.056333 1.102364 3.003474 16 1 0 -0.435469 -0.886283 1.934247 17 1 0 -1.002694 -0.314182 -0.529669 18 1 0 0.475914 0.669271 -0.599042 19 1 0 0.581025 -1.069268 -0.327996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523921 0.000000 3 C 2.597073 1.604179 0.000000 4 H 3.549500 2.260171 1.091949 0.000000 5 H 2.749915 2.164027 1.092668 1.778291 0.000000 6 H 2.865918 2.236036 1.092091 1.789896 1.782343 7 C 2.554118 1.449340 2.396105 2.638103 3.316975 8 C 3.062646 2.588619 3.472536 3.838355 4.409703 9 C 4.583411 3.935081 4.600942 4.689678 5.636467 10 H 5.117393 4.736391 5.440249 5.641757 6.444166 11 H 5.050510 4.277474 5.094505 5.053239 6.109915 12 H 5.060880 4.230716 4.518069 4.439151 5.602049 13 H 2.879788 2.755598 3.349958 3.917647 4.217762 14 H 2.882986 2.839248 4.072566 4.579080 4.856262 15 H 3.514590 2.162419 2.753436 2.540324 3.695926 16 H 2.194002 1.104238 2.134753 2.457982 2.406323 17 H 1.095199 2.179454 3.561736 4.408355 3.762344 18 H 1.095539 2.185120 2.843956 3.868590 3.091223 19 H 1.092896 2.153582 2.834841 3.813287 2.543399 6 7 8 9 10 6 H 0.000000 7 C 2.707136 0.000000 8 C 3.370120 1.451521 0.000000 9 C 4.429298 2.558377 1.525417 0.000000 10 H 5.136039 3.464367 2.156629 1.092326 0.000000 11 H 5.126198 2.852949 2.178341 1.094213 1.766927 12 H 4.238378 2.886468 2.175689 1.093816 1.766676 13 H 2.939272 2.073350 1.111358 2.219043 2.527427 14 H 4.076924 2.036763 1.114424 2.204710 2.510462 15 H 3.211941 1.094581 2.188447 2.717753 3.775375 16 H 3.061103 2.059835 3.379280 4.588180 5.468983 17 H 3.872435 2.860956 3.140063 4.606903 5.038987 18 H 2.678510 2.888226 2.980886 4.462886 4.834990 19 H 3.216761 3.459709 4.131741 5.644546 6.202796 11 12 13 14 15 11 H 0.000000 12 H 1.775788 0.000000 13 H 3.124715 2.603273 0.000000 14 H 2.586799 3.113964 1.687273 0.000000 15 H 2.714243 2.831345 2.963258 2.859918 0.000000 16 H 4.696791 4.904800 3.762067 3.516060 2.341674 17 H 4.935635 5.289529 3.157713 2.577690 3.806912 18 H 5.135419 4.877019 2.411815 2.894762 3.938715 19 H 6.089965 6.061611 3.902052 3.964161 4.300654 16 17 18 19 16 H 0.000000 17 H 2.592282 0.000000 18 H 3.109328 1.777153 0.000000 19 H 2.486863 1.766067 1.762678 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 1.571715 1.322318 0.114239 2 6 0 1.128457 -0.018938 -0.457507 3 6 0 1.700451 -1.257198 0.386841 4 1 0 1.451948 -2.220741 -0.062807 5 1 0 2.785760 -1.130829 0.379187 6 1 0 1.339344 -1.219877 1.416827 7 6 0 -0.291386 -0.298561 -0.537779 8 6 0 -1.346556 0.395252 0.177872 9 6 0 -2.761911 -0.170112 0.114372 10 1 0 -3.446765 0.482871 0.660049 11 1 0 -3.118356 -0.241664 -0.917679 12 1 0 -2.812978 -1.163688 0.568940 13 1 0 -0.982134 0.571346 1.212910 14 1 0 -1.291744 1.442832 -0.198310 15 1 0 -0.573045 -1.151831 -1.162843 16 1 0 1.546520 -0.202698 -1.462891 17 1 0 1.169694 2.160112 -0.465365 18 1 0 1.265175 1.445146 1.158821 19 1 0 2.661964 1.392456 0.084933 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0100903 1.8730223 1.5982449 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 244.7540541206 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= 3.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999822 -0.014206 0.003292 0.012005 Ang= -2.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009385 0.000653 0.004063 Ang= -1.17 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.166408487 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 0.000653779 0.000960822 -0.002103911 2 6 -0.003725170 -0.003180565 0.003051037 3 6 -0.001212248 0.003049071 0.000711704 4 1 0.000370311 0.000023205 0.000256096 5 1 -0.000432794 -0.000531972 -0.000249971 6 1 0.000143650 0.000088142 0.000044503 7 6 0.004802015 -0.000229338 -0.000318293 8 6 0.002227671 -0.001058962 -0.004315511 9 6 -0.000394951 0.001047608 0.001012129 10 1 -0.000049487 0.000098920 0.000018049 11 1 -0.000001627 -0.000204066 -0.000098245 12 1 0.000206300 0.000066835 -0.000005230 13 1 -0.000864957 0.000243662 0.001811181 14 1 -0.001258779 -0.000678193 0.001240088 15 1 -0.000668770 0.000045199 0.000098124 16 1 0.000270541 0.000420650 -0.001664155 17 1 -0.000090563 0.000054760 0.000301694 18 1 -0.000044172 -0.000023658 -0.000125343 19 1 0.000069252 -0.000192119 0.000336054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004802015 RMS 0.001407071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002855164 RMS 0.000717528 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 Update second derivatives using D2CorX and points 4 6 5 7 DE= -4.62D-04 DEPred=-5.15D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 7.1352D-01 1.3250D+00 Trust test= 8.96D-01 RLast= 4.42D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00237 0.00237 0.00240 0.00541 Eigenvalues --- 0.01640 0.02274 0.03797 0.03862 0.04499 Eigenvalues --- 0.05286 0.05346 0.05394 0.05567 0.05594 Eigenvalues --- 0.06100 0.06337 0.10515 0.13432 0.15236 Eigenvalues --- 0.15818 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16024 0.16071 0.16295 0.16600 0.17217 Eigenvalues --- 0.18456 0.20947 0.23146 0.27188 0.28505 Eigenvalues --- 0.30510 0.32583 0.33864 0.34568 0.34772 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34828 0.34882 0.37539 Eigenvalues --- 0.39517 RFO step: Lambda=-1.11395415D-03 EMin= 3.98374406D-04 Quartic linear search produced a step of -0.03938. Iteration 1 RMS(Cart)= 0.11959782 RMS(Int)= 0.00562785 Iteration 2 RMS(Cart)= 0.00938834 RMS(Int)= 0.00076206 Iteration 3 RMS(Cart)= 0.00004060 RMS(Int)= 0.00076116 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00076116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87979 0.00150 0.00013 -0.00258 -0.00245 2.87735 R2 2.06963 -0.00004 -0.00001 0.00049 0.00048 2.07011 R3 2.07027 0.00002 0.00002 -0.00124 -0.00122 2.06905 R4 2.06528 0.00012 0.00001 -0.00041 -0.00040 2.06488 R5 3.03146 -0.00037 -0.00085 0.05141 0.05057 3.08202 R6 2.73886 -0.00282 0.00006 -0.01088 -0.01082 2.72804 R7 2.08671 -0.00122 0.00032 -0.02281 -0.02249 2.06422 R8 2.06348 0.00025 0.00004 -0.00211 -0.00207 2.06142 R9 2.06484 0.00027 0.00003 -0.00104 -0.00101 2.06383 R10 2.06375 0.00012 0.00005 -0.00260 -0.00254 2.06121 R11 2.74298 -0.00018 0.00002 -0.00148 -0.00146 2.74152 R12 2.06846 0.00023 0.00008 -0.00379 -0.00371 2.06475 R13 2.88262 0.00133 0.00010 -0.00215 -0.00206 2.88056 R14 2.10016 -0.00166 0.00009 -0.00917 -0.00909 2.09108 R15 2.10596 0.00015 -0.00014 0.00969 0.00954 2.11550 R16 2.06420 0.00007 0.00001 -0.00022 -0.00022 2.06398 R17 2.06776 0.00001 -0.00001 0.00040 0.00040 2.06816 R18 2.06701 0.00016 0.00002 -0.00044 -0.00043 2.06658 A1 1.94760 -0.00043 -0.00005 -0.00222 -0.00226 1.94534 A2 1.95522 0.00038 0.00001 0.00531 0.00532 1.96054 A3 1.91408 -0.00050 -0.00003 -0.00126 -0.00129 1.91280 A4 1.89244 0.00007 0.00006 -0.00278 -0.00272 1.88973 A5 1.87853 0.00035 -0.00000 0.00092 0.00091 1.87945 A6 1.87287 0.00015 0.00001 -0.00005 -0.00005 1.87282 A7 1.95863 0.00125 0.00034 -0.02554 -0.02727 1.93136 A8 2.06636 0.00074 0.00005 -0.00329 -0.00759 2.05878 A9 1.95837 -0.00088 -0.00027 0.02212 0.02099 1.97935 A10 1.80240 -0.00286 0.00082 -0.08163 -0.08182 1.72058 A11 1.78828 0.00073 -0.00009 0.01368 0.01564 1.80392 A12 1.86331 0.00093 -0.00086 0.07269 0.07174 1.93505 A13 1.96410 0.00067 0.00016 -0.00411 -0.00407 1.96003 A14 1.83507 -0.00112 0.00038 -0.03515 -0.03490 1.80017 A15 1.93064 0.00024 -0.00006 0.00602 0.00594 1.93659 A16 1.90203 0.00013 -0.00015 0.00863 0.00822 1.91025 A17 1.92120 -0.00029 -0.00016 0.01055 0.01037 1.93157 A18 1.90825 0.00035 -0.00017 0.01289 0.01272 1.92097 A19 2.20510 0.00008 0.00038 -0.01963 -0.01926 2.18585 A20 2.01985 0.00030 -0.00021 0.01489 0.01468 2.03452 A21 2.05681 -0.00036 -0.00013 0.00549 0.00535 2.06216 A22 2.06782 -0.00059 -0.00002 -0.00258 -0.00404 2.06378 A23 1.87187 0.00069 -0.00085 0.05076 0.04929 1.92116 A24 1.82052 -0.00023 0.00087 -0.05407 -0.05391 1.76661 A25 1.98422 -0.00051 -0.00039 0.02013 0.01876 2.00297 A26 1.96057 0.00007 0.00034 -0.02146 -0.02225 1.93832 A27 1.72066 0.00086 0.00013 0.00369 0.00491 1.72557 A28 1.91705 0.00019 0.00004 -0.00103 -0.00099 1.91606 A29 1.94523 -0.00031 -0.00012 0.00555 0.00543 1.95066 A30 1.94194 -0.00011 -0.00000 0.00020 0.00020 1.94214 A31 1.88182 0.00006 -0.00002 0.00104 0.00102 1.88283 A32 1.88192 -0.00003 -0.00000 -0.00027 -0.00027 1.88166 A33 1.89374 0.00022 0.00011 -0.00569 -0.00558 1.88817 D1 -3.13436 0.00108 -0.00101 0.07813 0.07727 -3.05708 D2 -1.03685 -0.00120 0.00048 -0.05935 -0.05890 -1.09575 D3 1.14621 -0.00006 -0.00094 0.06314 0.06209 1.20830 D4 -1.00869 0.00114 -0.00096 0.07674 0.07593 -0.93276 D5 1.08882 -0.00115 0.00053 -0.06074 -0.06025 1.02857 D6 -3.01131 -0.00001 -0.00089 0.06175 0.06074 -2.95056 D7 1.06894 0.00124 -0.00096 0.07920 0.07840 1.14734 D8 -3.11673 -0.00105 0.00053 -0.05828 -0.05778 3.10867 D9 -0.93368 0.00009 -0.00089 0.06421 0.06321 -0.87047 D10 -3.06269 0.00002 -0.00022 -0.01454 -0.01373 -3.07642 D11 -0.99461 -0.00016 -0.00007 -0.02808 -0.02699 -1.02161 D12 1.06351 -0.00027 -0.00008 -0.02981 -0.02880 1.03472 D13 0.97570 0.00034 -0.00111 0.06367 0.06149 1.03718 D14 3.04377 0.00016 -0.00096 0.05013 0.04823 3.09200 D15 -1.18128 0.00005 -0.00097 0.04840 0.04642 -1.13486 D16 -0.95858 0.00003 -0.00042 0.00733 0.00675 -0.95183 D17 1.10949 -0.00015 -0.00028 -0.00621 -0.00651 1.10299 D18 -3.11556 -0.00026 -0.00029 -0.00794 -0.00831 -3.12388 D19 -0.30424 0.00063 0.00694 -0.05534 -0.04836 -0.35261 D20 2.89629 0.00029 0.00381 -0.07111 -0.06731 2.82899 D21 1.87206 0.00042 0.00813 -0.15809 -0.14860 1.72346 D22 -1.21059 0.00008 0.00499 -0.17386 -0.16754 -1.37813 D23 -2.53296 0.00042 0.00804 -0.15002 -0.14332 -2.67628 D24 0.66757 0.00008 0.00491 -0.16578 -0.16226 0.50531 D25 -2.99287 0.00014 -0.00265 0.13178 0.12920 -2.86367 D26 -0.71843 -0.00044 -0.00403 0.20782 0.20453 -0.51390 D27 1.09529 0.00066 -0.00386 0.20841 0.20379 1.29907 D28 0.08866 0.00050 0.00054 0.14810 0.14868 0.23735 D29 2.36311 -0.00008 -0.00083 0.22414 0.22400 2.58711 D30 -2.10636 0.00102 -0.00067 0.22473 0.22326 -1.88310 D31 -3.09622 0.00025 -0.00138 0.08092 0.07945 -3.01677 D32 -1.01180 0.00025 -0.00145 0.08507 0.08353 -0.92827 D33 1.10449 0.00023 -0.00140 0.08179 0.08030 1.18479 D34 0.96468 0.00032 0.00028 -0.01278 -0.01259 0.95209 D35 3.04910 0.00031 0.00020 -0.00863 -0.00851 3.04059 D36 -1.11779 0.00030 0.00026 -0.01191 -0.01174 -1.12953 D37 -0.97061 -0.00050 0.00015 -0.01617 -0.01584 -0.98645 D38 1.11381 -0.00050 0.00007 -0.01201 -0.01176 1.10205 D39 -3.05308 -0.00052 0.00013 -0.01530 -0.01500 -3.06807 Item Value Threshold Converged? Maximum Force 0.002855 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.380439 0.001800 NO RMS Displacement 0.123600 0.001200 NO Predicted change in Energy=-7.951122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006600 -0.186658 -0.103661 2 6 0 -0.127174 -0.047621 1.406691 3 6 0 1.306041 0.347452 2.077339 4 1 0 1.255799 0.390260 3.166196 5 1 0 1.956870 -0.475967 1.775421 6 1 0 1.680385 1.288301 1.671885 7 6 0 -0.914076 1.049197 1.918356 8 6 0 -1.247344 2.254741 1.183328 9 6 0 -1.758809 3.458666 1.965979 10 1 0 -2.085039 4.238050 1.273838 11 1 0 -2.609673 3.197095 2.602668 12 1 0 -0.974984 3.881556 2.600582 13 1 0 -0.452395 2.483439 0.448340 14 1 0 -2.028518 1.871467 0.478990 15 1 0 -1.249332 0.968254 2.955112 16 1 0 -0.390756 -0.982251 1.906879 17 1 0 -0.964552 -0.367778 -0.577027 18 1 0 0.453398 0.700043 -0.565101 19 1 0 0.653409 -1.035688 -0.337649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522626 0.000000 3 C 2.594336 1.630937 0.000000 4 H 3.547576 2.280397 1.090856 0.000000 5 H 2.723638 2.159324 1.092131 1.782163 0.000000 6 H 2.851249 2.263246 1.090744 1.794357 1.788799 7 C 2.542348 1.443615 2.333804 2.588370 3.254057 8 C 3.031360 2.570124 3.310103 3.697807 4.251391 9 C 4.548458 3.907567 4.368679 4.465814 5.415156 10 H 5.084339 4.713583 5.223198 5.435780 6.229813 11 H 5.061511 4.256917 4.871268 4.810172 5.918533 12 H 4.982651 4.193160 4.238721 4.181562 5.316452 13 H 2.764924 2.725889 3.210635 3.832240 4.040271 14 H 2.952468 2.856332 3.999578 4.494639 4.803592 15 H 3.502468 2.165375 2.772330 2.579596 3.709067 16 H 2.198438 1.092336 2.162472 2.486123 2.405193 17 H 1.095453 2.176888 3.565503 4.417726 3.752389 18 H 1.094895 2.187242 2.798895 3.829150 3.020178 19 H 1.092687 2.151350 2.858526 3.830552 2.545066 6 7 8 9 10 6 H 0.000000 7 C 2.617088 0.000000 8 C 3.121585 1.450748 0.000000 9 C 4.077381 2.553700 1.524328 0.000000 10 H 4.799780 3.457650 2.154865 1.092211 0.000000 11 H 4.786904 2.820780 2.181398 1.094423 1.767658 12 H 3.826022 2.914001 2.174699 1.093590 1.766228 13 H 2.733893 2.105030 1.106550 2.227333 2.534883 14 H 3.939421 1.997469 1.119474 2.191593 2.497137 15 H 3.214397 1.092616 2.189582 2.727655 3.770498 16 H 3.082248 2.097803 3.425695 4.647237 5.524752 17 H 3.846543 2.870071 3.171187 4.662553 5.088699 18 H 2.618330 2.856476 2.892509 4.348589 4.726823 19 H 3.239417 3.448668 4.093062 5.596849 6.156972 11 12 13 14 15 11 H 0.000000 12 H 1.772201 0.000000 13 H 3.131179 2.619156 0.000000 14 H 2.570027 3.106693 1.691039 0.000000 15 H 2.634858 2.947590 3.035589 2.748472 0.000000 16 H 4.782745 4.947643 3.760604 3.586758 2.374956 17 H 5.052248 5.306049 3.072967 2.694701 3.787095 18 H 5.064823 4.709974 2.242326 2.936369 3.919583 19 H 6.099969 5.955179 3.771583 4.038710 4.298661 16 17 18 19 16 H 0.000000 17 H 2.622329 0.000000 18 H 3.106992 1.775097 0.000000 19 H 2.476094 1.766693 1.761960 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 1.628700 1.257971 0.178544 2 6 0 1.152468 -0.018517 -0.501287 3 6 0 1.500762 -1.322457 0.414348 4 1 0 1.229564 -2.257796 -0.077140 5 1 0 2.586425 -1.268736 0.520182 6 1 0 1.025322 -1.249982 1.393340 7 6 0 -0.270183 -0.223492 -0.635732 8 6 0 -1.289823 0.438924 0.155603 9 6 0 -2.697994 -0.144702 0.152247 10 1 0 -3.377175 0.525503 0.683720 11 1 0 -3.081200 -0.274151 -0.864688 12 1 0 -2.726155 -1.116093 0.653790 13 1 0 -0.892259 0.684437 1.158658 14 1 0 -1.278876 1.465646 -0.290429 15 1 0 -0.589662 -0.965564 -1.371308 16 1 0 1.666274 -0.226578 -1.442515 17 1 0 1.326276 2.148227 -0.383595 18 1 0 1.248055 1.351746 1.200850 19 1 0 2.719832 1.256983 0.236801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8337461 1.9506457 1.6730108 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 246.2490345087 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= 3.05D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999753 -0.010755 0.006338 0.018401 Ang= -2.55 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) = -236.167058136 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000750013 -0.001447120 -0.003466246 2 6 0.003111362 0.004737355 0.000916884 3 6 -0.006859752 0.001456515 0.000622771 4 1 0.001243125 -0.000058127 0.000664220 5 1 0.000683162 -0.000681357 -0.000078970 6 1 0.000831429 -0.000007079 -0.000196602 7 6 0.004982454 -0.004171429 -0.001628211 8 6 0.000420916 -0.000883414 -0.005836493 9 6 -0.000367130 0.002917652 0.001397119 10 1 -0.000107976 0.000273205 0.000116552 11 1 -0.000117162 -0.000585286 -0.000432511 12 1 0.000665058 0.000057254 -0.000261414 13 1 -0.000840279 0.001054593 0.003742584 14 1 -0.001864820 -0.000478520 0.002315613 15 1 -0.000716065 0.000637016 0.001033733 16 1 -0.001968763 -0.001977501 0.000411284 17 1 -0.000072433 -0.000189824 0.000655594 18 1 0.000087758 -0.000227248 -0.000035617 19 1 0.000139103 -0.000426684 0.000059711 ------------------------------------------------------------------- Cartesian Forces: Max 0.006859752 RMS 0.002000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005020698 RMS 0.001341324 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.50D-04 DEPred=-7.95D-04 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 1.2000D+00 1.9491D+00 Trust test= 8.17D-01 RLast= 6.50D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00237 0.00237 0.00241 0.00515 Eigenvalues --- 0.01368 0.02298 0.03201 0.03728 0.04727 Eigenvalues --- 0.05278 0.05331 0.05382 0.05558 0.05582 Eigenvalues --- 0.06299 0.06691 0.10443 0.13272 0.14815 Eigenvalues --- 0.15737 0.15817 0.16000 0.16000 0.16009 Eigenvalues --- 0.16020 0.16090 0.16169 0.16453 0.16905 Eigenvalues --- 0.17480 0.21074 0.23940 0.27271 0.28514 Eigenvalues --- 0.30556 0.32212 0.33869 0.34584 0.34772 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34876 0.34887 0.35762 Eigenvalues --- 0.44214 RFO step: Lambda=-8.77943787D-04 EMin= 1.05560838D-03 Quartic linear search produced a step of -0.05954. Iteration 1 RMS(Cart)= 0.06773476 RMS(Int)= 0.00271383 Iteration 2 RMS(Cart)= 0.00319381 RMS(Int)= 0.00006254 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00006247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87735 0.00305 0.00015 0.00484 0.00499 2.88233 R2 2.07011 -0.00019 -0.00003 -0.00017 -0.00020 2.06991 R3 2.06905 -0.00013 0.00007 -0.00103 -0.00096 2.06809 R4 2.06488 0.00040 0.00002 0.00028 0.00030 2.06518 R5 3.08202 -0.00302 -0.00301 0.01149 0.00848 3.09050 R6 2.72804 -0.00186 0.00064 -0.01251 -0.01187 2.71617 R7 2.06422 0.00236 0.00134 -0.00345 -0.00211 2.06211 R8 2.06142 0.00060 0.00012 0.00030 0.00042 2.06184 R9 2.06383 0.00094 0.00006 0.00092 0.00098 2.06481 R10 2.06121 0.00035 0.00015 -0.00056 -0.00041 2.06079 R11 2.74152 0.00194 0.00009 0.00094 0.00102 2.74254 R12 2.06475 0.00115 0.00022 -0.00010 0.00012 2.06487 R13 2.88056 0.00250 0.00012 0.00565 0.00577 2.88633 R14 2.09108 -0.00287 0.00054 -0.00892 -0.00838 2.08270 R15 2.11550 0.00001 -0.00057 0.00254 0.00197 2.11747 R16 2.06398 0.00015 0.00001 0.00002 0.00004 2.06401 R17 2.06816 -0.00002 -0.00002 0.00012 0.00010 2.06826 R18 2.06658 0.00035 0.00003 0.00021 0.00024 2.06682 A1 1.94534 -0.00091 0.00013 -0.00354 -0.00341 1.94193 A2 1.96054 0.00046 -0.00032 0.00150 0.00118 1.96172 A3 1.91280 -0.00016 0.00008 -0.00181 -0.00174 1.91106 A4 1.88973 0.00037 0.00016 0.00070 0.00086 1.89059 A5 1.87945 0.00029 -0.00005 0.00110 0.00104 1.88049 A6 1.87282 -0.00001 0.00000 0.00229 0.00229 1.87512 A7 1.93136 0.00177 0.00162 0.00055 0.00227 1.93363 A8 2.05878 0.00336 0.00045 0.00571 0.00631 2.06509 A9 1.97935 -0.00182 -0.00125 -0.00108 -0.00236 1.97700 A10 1.72058 -0.00367 0.00487 -0.03293 -0.02795 1.69263 A11 1.80392 0.00083 -0.00093 0.01445 0.01343 1.81735 A12 1.93505 -0.00082 -0.00427 0.01025 0.00606 1.94111 A13 1.96003 0.00174 0.00024 0.00431 0.00454 1.96457 A14 1.80017 -0.00021 0.00208 -0.01128 -0.00919 1.79098 A15 1.93659 0.00051 -0.00035 0.00494 0.00457 1.94115 A16 1.91025 -0.00078 -0.00049 -0.00108 -0.00155 1.90871 A17 1.93157 -0.00079 -0.00062 0.00208 0.00143 1.93300 A18 1.92097 -0.00047 -0.00076 0.00009 -0.00066 1.92031 A19 2.18585 0.00502 0.00115 0.00452 0.00552 2.19136 A20 2.03452 -0.00170 -0.00087 0.00348 0.00246 2.03698 A21 2.06216 -0.00331 -0.00032 -0.00686 -0.00733 2.05483 A22 2.06378 0.00038 0.00024 -0.00853 -0.00835 2.05543 A23 1.92116 0.00076 -0.00293 0.01756 0.01471 1.93588 A24 1.76661 -0.00051 0.00321 -0.02375 -0.02075 1.74586 A25 2.00297 -0.00177 -0.00112 -0.00181 -0.00283 2.00015 A26 1.93832 -0.00033 0.00132 -0.01059 -0.00949 1.92883 A27 1.72557 0.00187 -0.00029 0.02996 0.02972 1.75529 A28 1.91606 0.00061 0.00006 0.00058 0.00064 1.91670 A29 1.95066 -0.00091 -0.00032 -0.00060 -0.00092 1.94974 A30 1.94214 -0.00055 -0.00001 -0.00291 -0.00292 1.93922 A31 1.88283 0.00012 -0.00006 0.00155 0.00149 1.88432 A32 1.88166 -0.00004 0.00002 0.00066 0.00068 1.88233 A33 1.88817 0.00082 0.00033 0.00089 0.00122 1.88939 D1 -3.05708 0.00067 -0.00460 0.02790 0.02331 -3.03378 D2 -1.09575 -0.00068 0.00351 -0.01072 -0.00723 -1.10298 D3 1.20830 -0.00040 -0.00370 0.01005 0.00637 1.21467 D4 -0.93276 0.00081 -0.00452 0.02731 0.02279 -0.90997 D5 1.02857 -0.00053 0.00359 -0.01132 -0.00775 1.02083 D6 -2.95056 -0.00026 -0.00362 0.00946 0.00586 -2.94470 D7 1.14734 0.00098 -0.00467 0.02992 0.02526 1.17259 D8 3.10867 -0.00037 0.00344 -0.00870 -0.00528 3.10339 D9 -0.87047 -0.00009 -0.00376 0.01207 0.00832 -0.86214 D10 -3.07642 0.00135 0.00082 -0.00783 -0.00705 -3.08347 D11 -1.02161 0.00114 0.00161 -0.01366 -0.01210 -1.03371 D12 1.03472 0.00071 0.00171 -0.01753 -0.01587 1.01885 D13 1.03718 -0.00126 -0.00366 0.00374 0.00009 1.03728 D14 3.09200 -0.00147 -0.00287 -0.00208 -0.00496 3.08704 D15 -1.13486 -0.00190 -0.00276 -0.00595 -0.00873 -1.14359 D16 -0.95183 0.00059 -0.00040 -0.00030 -0.00063 -0.95247 D17 1.10299 0.00038 0.00039 -0.00612 -0.00569 1.09730 D18 -3.12388 -0.00005 0.00049 -0.00999 -0.00946 -3.13333 D19 -0.35261 0.00001 0.00288 0.07341 0.07634 -0.27627 D20 2.82899 0.00001 0.00401 0.03894 0.04292 2.87190 D21 1.72346 0.00121 0.00885 0.05402 0.06283 1.78630 D22 -1.37813 0.00121 0.00997 0.01955 0.02941 -1.34872 D23 -2.67628 0.00025 0.00853 0.05811 0.06675 -2.60953 D24 0.50531 0.00025 0.00966 0.02364 0.03332 0.53864 D25 -2.86367 0.00077 -0.00769 0.06041 0.05285 -2.81082 D26 -0.51390 -0.00071 -0.01218 0.06830 0.05615 -0.45775 D27 1.29907 0.00136 -0.01213 0.09647 0.08430 1.38337 D28 0.23735 0.00081 -0.00885 0.09560 0.08679 0.32414 D29 2.58711 -0.00067 -0.01334 0.10348 0.09009 2.67720 D30 -1.88310 0.00140 -0.01329 0.13165 0.11824 -1.76486 D31 -3.01677 0.00013 -0.00473 0.02728 0.02251 -2.99426 D32 -0.92827 0.00010 -0.00497 0.02922 0.02421 -0.90406 D33 1.18479 0.00013 -0.00478 0.02791 0.02309 1.20789 D34 0.95209 0.00053 0.00075 0.01092 0.01168 0.96376 D35 3.04059 0.00050 0.00051 0.01287 0.01338 3.05397 D36 -1.12953 0.00053 0.00070 0.01156 0.01226 -1.11727 D37 -0.98645 -0.00055 0.00094 -0.01864 -0.01766 -1.00411 D38 1.10205 -0.00058 0.00070 -0.01670 -0.01596 1.08609 D39 -3.06807 -0.00054 0.00089 -0.01800 -0.01707 -3.08515 Item Value Threshold Converged? Maximum Force 0.005021 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.222028 0.001800 NO RMS Displacement 0.068143 0.001200 NO Predicted change in Energy=-4.648073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043170 -0.167964 -0.119505 2 6 0 -0.132330 -0.051668 1.391161 3 6 0 1.279213 0.355255 2.109887 4 1 0 1.200463 0.389750 3.197573 5 1 0 1.939749 -0.465577 1.820380 6 1 0 1.663011 1.298675 1.720139 7 6 0 -0.911463 1.041437 1.904976 8 6 0 -1.286696 2.231786 1.164361 9 6 0 -1.718558 3.460075 1.962920 10 1 0 -2.112005 4.222027 1.286462 11 1 0 -2.500766 3.216667 2.688717 12 1 0 -0.873343 3.895724 2.503324 13 1 0 -0.562767 2.439017 0.359596 14 1 0 -2.146010 1.828433 0.569006 15 1 0 -1.240292 0.964391 2.944153 16 1 0 -0.411477 -0.993387 1.866559 17 1 0 -0.917391 -0.332595 -0.619514 18 1 0 0.509686 0.721176 -0.554794 19 1 0 0.687654 -1.020662 -0.347235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525266 0.000000 3 C 2.602258 1.635422 0.000000 4 H 3.557159 2.287862 1.091079 0.000000 5 H 2.729238 2.156168 1.092651 1.781794 0.000000 6 H 2.856432 2.270441 1.090525 1.795246 1.788635 7 C 2.544110 1.437335 2.304755 2.560417 3.226091 8 C 3.029134 2.568689 3.316516 3.703108 4.256299 9 C 4.539036 3.895558 4.318349 4.412703 5.367893 10 H 5.088570 4.711108 5.208677 5.413975 6.218956 11 H 5.080694 4.239712 4.776083 4.685028 5.833619 12 H 4.922681 4.167482 4.162116 4.132130 5.234582 13 H 2.719016 2.730003 3.286103 3.919514 4.102822 14 H 3.041736 2.875000 4.034442 4.491999 4.849933 15 H 3.509345 2.161421 2.723041 2.520261 3.663378 16 H 2.198290 1.091221 2.176345 2.506595 2.410183 17 H 1.095349 2.176708 3.570411 4.424618 3.759524 18 H 1.094388 2.190026 2.797605 3.829788 3.015778 19 H 1.092847 2.152520 2.877592 3.849403 2.564063 6 7 8 9 10 6 H 0.000000 7 C 2.593888 0.000000 8 C 3.143304 1.451290 0.000000 9 C 4.020647 2.550406 1.527382 0.000000 10 H 4.794247 3.455432 2.158032 1.092230 0.000000 11 H 4.685497 2.805666 2.183488 1.094476 1.768672 12 H 3.713642 2.916578 2.175402 1.093716 1.766779 13 H 2.847024 2.112586 1.102118 2.224648 2.537389 14 H 4.014273 1.981990 1.120518 2.188142 2.499038 15 H 3.168458 1.092682 2.185430 2.723967 3.757660 16 H 3.094914 2.095703 3.414796 4.642313 5.516235 17 H 3.846231 2.874204 3.145575 4.657809 5.079806 18 H 2.615145 2.858793 2.909368 4.336534 4.745466 19 H 3.256483 3.447010 4.094068 5.586025 6.163833 11 12 13 14 15 11 H 0.000000 12 H 1.773132 0.000000 13 H 3.128160 2.610368 0.000000 14 H 2.558558 3.104023 1.709773 0.000000 15 H 2.593606 2.986920 3.051802 2.684812 0.000000 16 H 4.771334 4.951989 3.751697 3.557375 2.383493 17 H 5.103796 5.256685 2.960785 2.755381 3.806069 18 H 5.080420 4.619806 2.221991 3.088959 3.919720 19 H 6.110481 5.893492 3.746003 4.121467 4.300075 16 17 18 19 16 H 0.000000 17 H 2.621671 0.000000 18 H 3.106641 1.775154 0.000000 19 H 2.471785 1.767411 1.763165 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 1.637618 1.249525 0.203178 2 6 0 1.154947 -0.015003 -0.499981 3 6 0 1.468051 -1.339168 0.407300 4 1 0 1.186773 -2.266385 -0.094301 5 1 0 2.554543 -1.301851 0.516983 6 1 0 0.991324 -1.269085 1.385597 7 6 0 -0.261038 -0.224018 -0.631251 8 6 0 -1.290333 0.478454 0.112607 9 6 0 -2.678513 -0.155199 0.178470 10 1 0 -3.383184 0.543381 0.634967 11 1 0 -3.054264 -0.411457 -0.817030 12 1 0 -2.667793 -1.065074 0.785287 13 1 0 -0.902306 0.834887 1.080623 14 1 0 -1.324427 1.439944 -0.461792 15 1 0 -0.581028 -0.982109 -1.350180 16 1 0 1.671711 -0.208869 -1.441328 17 1 0 1.335686 2.148627 -0.344764 18 1 0 1.259439 1.327452 1.227186 19 1 0 2.729129 1.242997 0.256810 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7739130 1.9710874 1.6817469 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 246.4442715109 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= 2.99D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 0.003774 0.000867 0.001942 Ang= 0.50 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) = -236.167675954 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000203063 -0.001995094 -0.001374300 2 6 0.005133637 0.005160653 -0.001609179 3 6 -0.006482645 -0.000135446 0.000245116 4 1 0.001058922 -0.000175784 0.000446654 5 1 0.000947181 -0.000278919 -0.000100839 6 1 0.000738333 0.000068061 -0.000349746 7 6 -0.000037707 -0.003910409 -0.001999654 8 6 0.000891017 0.001086711 -0.002527921 9 6 -0.000320742 0.002410081 0.000781692 10 1 -0.000079229 0.000200873 0.000121538 11 1 -0.000153630 -0.000410888 -0.000327091 12 1 0.000488931 0.000030052 -0.000375441 13 1 -0.000513790 0.000936274 0.002226506 14 1 -0.000940760 -0.000389910 0.001857667 15 1 -0.000375773 0.000403722 0.000932040 16 1 -0.000847821 -0.002376912 0.001693964 17 1 0.000010040 -0.000273099 0.000433594 18 1 0.000209197 -0.000064211 0.000000429 19 1 0.000071776 -0.000285755 -0.000075028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006482645 RMS 0.001690629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005083158 RMS 0.001183104 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.18D-04 DEPred=-4.65D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.0182D+00 7.9200D-01 Trust test= 1.33D+00 RLast= 2.64D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00237 0.00237 0.00240 0.00766 Eigenvalues --- 0.01535 0.02413 0.03235 0.03696 0.04664 Eigenvalues --- 0.05190 0.05315 0.05371 0.05564 0.05586 Eigenvalues --- 0.06345 0.06522 0.10184 0.12245 0.14261 Eigenvalues --- 0.15662 0.15702 0.15914 0.16000 0.16002 Eigenvalues --- 0.16009 0.16049 0.16116 0.16228 0.16679 Eigenvalues --- 0.16902 0.21138 0.22021 0.26282 0.28098 Eigenvalues --- 0.28977 0.30748 0.33907 0.34396 0.34629 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34818 0.34826 0.34885 0.34987 Eigenvalues --- 0.39884 RFO step: Lambda=-1.26771785D-03 EMin= 7.36570388D-04 Quartic linear search produced a step of 0.62773. Iteration 1 RMS(Cart)= 0.12988377 RMS(Int)= 0.01021288 Iteration 2 RMS(Cart)= 0.01709337 RMS(Int)= 0.00029171 Iteration 3 RMS(Cart)= 0.00023401 RMS(Int)= 0.00021267 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88233 0.00126 0.00313 -0.00018 0.00295 2.88529 R2 2.06991 -0.00017 -0.00012 -0.00054 -0.00066 2.06925 R3 2.06809 0.00004 -0.00060 -0.00040 -0.00100 2.06709 R4 2.06518 0.00028 0.00019 0.00070 0.00088 2.06607 R5 3.09050 -0.00325 0.00532 0.00604 0.01136 3.10186 R6 2.71617 0.00108 -0.00745 -0.00943 -0.01688 2.69929 R7 2.06211 0.00301 -0.00132 0.00507 0.00374 2.06585 R8 2.06184 0.00036 0.00026 0.00012 0.00038 2.06222 R9 2.06481 0.00081 0.00062 0.00243 0.00305 2.06786 R10 2.06079 0.00044 -0.00026 0.00054 0.00028 2.06108 R11 2.74254 0.00243 0.00064 0.00471 0.00535 2.74789 R12 2.06487 0.00097 0.00008 0.00156 0.00164 2.06651 R13 2.88633 0.00192 0.00362 0.00518 0.00880 2.89514 R14 2.08270 -0.00179 -0.00526 -0.00969 -0.01495 2.06775 R15 2.11747 -0.00013 0.00124 0.00376 0.00500 2.12247 R16 2.06401 0.00009 0.00002 -0.00003 -0.00001 2.06401 R17 2.06826 -0.00002 0.00006 0.00006 0.00012 2.06838 R18 2.06682 0.00020 0.00015 0.00036 0.00051 2.06734 A1 1.94193 -0.00055 -0.00214 -0.00975 -0.01190 1.93003 A2 1.96172 0.00019 0.00074 0.00529 0.00604 1.96776 A3 1.91106 0.00003 -0.00109 -0.00094 -0.00206 1.90900 A4 1.89059 0.00033 0.00054 0.00283 0.00339 1.89398 A5 1.88049 0.00007 0.00065 0.00125 0.00186 1.88235 A6 1.87512 -0.00005 0.00144 0.00159 0.00302 1.87814 A7 1.93363 0.00131 0.00143 0.00818 0.01015 1.94378 A8 2.06509 0.00297 0.00396 0.02970 0.03319 2.09829 A9 1.97700 -0.00135 -0.00148 -0.00199 -0.00398 1.97302 A10 1.69263 -0.00255 -0.01754 -0.04488 -0.06216 1.63047 A11 1.81735 0.00015 0.00843 -0.00862 -0.00018 1.81717 A12 1.94111 -0.00086 0.00381 0.00674 0.00987 1.95098 A13 1.96457 0.00144 0.00285 0.01171 0.01446 1.97903 A14 1.79098 0.00040 -0.00577 -0.01388 -0.01960 1.77138 A15 1.94115 0.00017 0.00287 0.00393 0.00666 1.94781 A16 1.90871 -0.00080 -0.00097 -0.00388 -0.00476 1.90395 A17 1.93300 -0.00054 0.00090 0.00468 0.00535 1.93835 A18 1.92031 -0.00067 -0.00041 -0.00438 -0.00478 1.91553 A19 2.19136 0.00508 0.00346 0.02068 0.02404 2.21540 A20 2.03698 -0.00207 0.00154 -0.00539 -0.00395 2.03302 A21 2.05483 -0.00301 -0.00460 -0.01537 -0.02007 2.03476 A22 2.05543 0.00111 -0.00524 0.00122 -0.00442 2.05101 A23 1.93588 0.00046 0.00924 0.01567 0.02504 1.96092 A24 1.74586 -0.00088 -0.01303 -0.02633 -0.04002 1.70584 A25 2.00015 -0.00165 -0.00177 -0.00608 -0.00782 1.99233 A26 1.92883 -0.00023 -0.00596 -0.01248 -0.01923 1.90960 A27 1.75529 0.00132 0.01865 0.02812 0.04718 1.80247 A28 1.91670 0.00048 0.00040 0.00062 0.00102 1.91772 A29 1.94974 -0.00062 -0.00058 -0.00123 -0.00181 1.94793 A30 1.93922 -0.00050 -0.00184 -0.00530 -0.00714 1.93208 A31 1.88432 0.00005 0.00093 0.00168 0.00262 1.88693 A32 1.88233 -0.00004 0.00042 0.00057 0.00099 1.88332 A33 1.88939 0.00067 0.00077 0.00393 0.00469 1.89407 D1 -3.03378 0.00011 0.01463 0.02412 0.03881 -2.99497 D2 -1.10298 -0.00042 -0.00454 -0.00977 -0.01432 -1.11731 D3 1.21467 -0.00008 0.00400 0.03078 0.03478 1.24945 D4 -0.90997 0.00028 0.01431 0.02448 0.03883 -0.87114 D5 1.02083 -0.00026 -0.00486 -0.00941 -0.01430 1.00652 D6 -2.94470 0.00008 0.00368 0.03115 0.03480 -2.90990 D7 1.17259 0.00035 0.01586 0.02922 0.04511 1.21770 D8 3.10339 -0.00019 -0.00332 -0.00467 -0.00803 3.09536 D9 -0.86214 0.00015 0.00522 0.03588 0.04108 -0.82107 D10 -3.08347 0.00132 -0.00442 0.02119 0.01696 -3.06651 D11 -1.03371 0.00129 -0.00760 0.01399 0.00648 -1.02723 D12 1.01885 0.00080 -0.00996 0.00298 -0.00693 1.01192 D13 1.03728 -0.00122 0.00006 0.00818 0.00832 1.04560 D14 3.08704 -0.00126 -0.00311 0.00098 -0.00216 3.08488 D15 -1.14359 -0.00174 -0.00548 -0.01003 -0.01557 -1.15916 D16 -0.95247 0.00050 -0.00040 0.01797 0.01755 -0.93492 D17 1.09730 0.00047 -0.00357 0.01077 0.00707 1.10437 D18 -3.13333 -0.00002 -0.00594 -0.00024 -0.00634 -3.13968 D19 -0.27627 -0.00084 0.04792 -0.06946 -0.02109 -0.29736 D20 2.87190 -0.00018 0.02694 -0.05513 -0.02782 2.84408 D21 1.78630 0.00029 0.03944 -0.07722 -0.03793 1.74837 D22 -1.34872 0.00095 0.01846 -0.06288 -0.04466 -1.39338 D23 -2.60953 -0.00091 0.04190 -0.10513 -0.06341 -2.67294 D24 0.53864 -0.00025 0.02092 -0.09080 -0.07014 0.46850 D25 -2.81082 0.00092 0.03318 0.16710 0.20052 -2.61030 D26 -0.45775 0.00006 0.03525 0.17655 0.21202 -0.24573 D27 1.38337 0.00127 0.05292 0.20053 0.25311 1.63649 D28 0.32414 0.00026 0.05448 0.15267 0.20731 0.53145 D29 2.67720 -0.00060 0.05655 0.16212 0.21882 2.89602 D30 -1.76486 0.00061 0.07422 0.18611 0.25991 -1.50495 D31 -2.99426 0.00025 0.01413 0.03397 0.04794 -2.94633 D32 -0.90406 0.00023 0.01520 0.03570 0.05073 -0.85333 D33 1.20789 0.00031 0.01450 0.03619 0.05053 1.25841 D34 0.96376 0.00017 0.00733 0.01464 0.02198 0.98574 D35 3.05397 0.00015 0.00840 0.01637 0.02477 3.07874 D36 -1.11727 0.00023 0.00770 0.01686 0.02457 -1.09270 D37 -1.00411 -0.00034 -0.01108 -0.00877 -0.01970 -1.02381 D38 1.08609 -0.00037 -0.01002 -0.00703 -0.01690 1.06919 D39 -3.08515 -0.00029 -0.01072 -0.00655 -0.01711 -3.10226 Item Value Threshold Converged? Maximum Force 0.005083 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.471384 0.001800 NO RMS Displacement 0.141528 0.001200 NO Predicted change in Energy=-9.260848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114288 -0.197780 -0.154448 2 6 0 -0.150975 -0.073548 1.344019 3 6 0 1.181645 0.451294 2.145869 4 1 0 1.051844 0.480988 3.228997 5 1 0 1.908400 -0.326958 1.893752 6 1 0 1.525737 1.413977 1.765848 7 6 0 -0.972533 0.982749 1.843630 8 6 0 -1.349166 2.201519 1.145622 9 6 0 -1.589113 3.456194 1.991414 10 1 0 -2.051659 4.233716 1.379476 11 1 0 -2.251321 3.250799 2.838357 12 1 0 -0.643757 3.849385 2.376789 13 1 0 -0.742160 2.373582 0.251629 14 1 0 -2.327140 1.840380 0.727722 15 1 0 -1.359171 0.861094 2.859290 16 1 0 -0.387549 -1.030078 1.817487 17 1 0 -0.815953 -0.403216 -0.694330 18 1 0 0.571137 0.700875 -0.578990 19 1 0 0.797296 -1.032412 -0.333968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526827 0.000000 3 C 2.617634 1.641432 0.000000 4 H 3.575953 2.303785 1.091282 0.000000 5 H 2.725922 2.146497 1.094263 1.780265 0.000000 6 H 2.877062 2.280797 1.090676 1.798846 1.787077 7 C 2.562644 1.428402 2.239258 2.503818 3.165062 8 C 3.096533 2.578944 3.235550 3.614627 4.191018 9 C 4.567037 3.866063 4.090279 4.166307 5.153094 10 H 5.165502 4.708119 5.034712 5.209167 6.061872 11 H 5.142537 4.206636 4.483528 4.328435 5.567396 12 H 4.833356 4.086423 3.864251 3.866189 4.918198 13 H 2.740493 2.744314 3.314266 3.957914 4.124918 14 H 3.300438 2.962876 4.031411 4.418354 4.898651 15 H 3.517799 2.151590 2.670703 2.468635 3.608428 16 H 2.198429 1.093201 2.182813 2.519431 2.402411 17 H 1.094999 2.169272 3.575936 4.434295 3.758468 18 H 1.093859 2.195254 2.803545 3.844502 2.993186 19 H 1.093315 2.152737 2.915253 3.879419 2.587461 6 7 8 9 10 6 H 0.000000 7 C 2.536407 0.000000 8 C 3.044662 1.454121 0.000000 9 C 3.731463 2.553418 1.532041 0.000000 10 H 4.571430 3.456695 2.162871 1.092226 0.000000 11 H 4.334784 2.787262 2.186372 1.094540 1.770402 12 H 3.318307 2.934272 2.174588 1.093988 1.767634 13 H 2.890857 2.126489 1.094206 2.217258 2.539080 14 H 4.013002 1.953393 1.123163 2.180014 2.495743 15 H 3.134324 1.093551 2.175660 2.746020 3.747528 16 H 3.104310 2.096273 3.437925 4.647650 5.537928 17 H 3.852035 2.895973 3.233324 4.765086 5.227694 18 H 2.630216 2.886427 2.985596 4.343437 4.816183 19 H 3.305249 3.454721 4.153889 5.590164 6.227723 11 12 13 14 15 11 H 0.000000 12 H 1.776403 0.000000 13 H 3.120615 2.589205 0.000000 14 H 2.539648 3.096659 1.738716 0.000000 15 H 2.550894 3.110387 3.077047 2.537626 0.000000 16 H 4.779302 4.918091 3.763318 3.631684 2.367686 17 H 5.281286 5.248432 2.934432 3.056083 3.810745 18 H 5.113379 4.486169 2.283117 3.377274 3.946331 19 H 6.140326 5.766869 3.783337 4.375182 4.293322 16 17 18 19 16 H 0.000000 17 H 2.624064 0.000000 18 H 3.107794 1.776609 0.000000 19 H 2.456140 1.768705 1.765068 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 1.754272 1.161693 0.278055 2 6 0 1.172659 -0.021084 -0.492638 3 6 0 1.261475 -1.407019 0.382345 4 1 0 0.922913 -2.287844 -0.165761 5 1 0 2.338874 -1.486197 0.556569 6 1 0 0.739787 -1.314150 1.335650 7 6 0 -0.238688 -0.131006 -0.683290 8 6 0 -1.277198 0.571732 0.053001 9 6 0 -2.623776 -0.137561 0.228444 10 1 0 -3.365389 0.564194 0.616395 11 1 0 -2.996112 -0.536046 -0.720553 12 1 0 -2.536218 -0.962691 0.941398 13 1 0 -0.895899 1.040499 0.965227 14 1 0 -1.400799 1.438754 -0.650199 15 1 0 -0.573000 -0.816817 -1.466714 16 1 0 1.724646 -0.248159 -1.408518 17 1 0 1.555870 2.100236 -0.249957 18 1 0 1.354486 1.242873 1.292998 19 1 0 2.838380 1.044812 0.357960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6600918 2.0138050 1.7195014 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 246.9569384816 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= 3.09D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999677 -0.010779 0.004325 0.022586 Ang= -2.91 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) = -236.168617255 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.000341258 -0.000741766 0.000276672 2 6 0.004868949 -0.000576619 -0.001224229 3 6 -0.003905017 -0.000485374 -0.000842940 4 1 0.000753757 -0.000114020 0.000181309 5 1 0.000648942 0.000145073 0.000162922 6 1 0.000761387 0.000012478 -0.000085170 7 6 -0.002697236 -0.000311833 0.000004664 8 6 -0.000715918 -0.001014904 -0.001902742 9 6 -0.000568728 0.001595667 0.001334138 10 1 -0.000034026 -0.000197897 -0.000140610 11 1 -0.000028609 0.000097698 -0.000021329 12 1 0.000047152 -0.000144013 -0.000199580 13 1 0.000967343 0.000603402 -0.000019795 14 1 0.000134792 0.000972985 0.001284108 15 1 0.000417665 0.000665720 0.000415542 16 1 -0.000425214 -0.000668930 0.000459373 17 1 0.000263558 -0.000263650 0.000028140 18 1 -0.000103229 0.000395282 0.000196857 19 1 -0.000044308 0.000030700 0.000092672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004868949 RMS 0.001087129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003365855 RMS 0.000635100 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 Update second derivatives using D2CorX and points 9 10 DE= -9.41D-04 DEPred=-9.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 2.0182D+00 1.7873D+00 Trust test= 1.02D+00 RLast= 5.96D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00237 0.00237 0.00240 0.00753 Eigenvalues --- 0.01538 0.02178 0.02958 0.03574 0.04444 Eigenvalues --- 0.05002 0.05316 0.05397 0.05585 0.05632 Eigenvalues --- 0.06354 0.06554 0.09654 0.12337 0.13815 Eigenvalues --- 0.15033 0.15562 0.15897 0.16000 0.16004 Eigenvalues --- 0.16013 0.16102 0.16139 0.16239 0.16494 Eigenvalues --- 0.16892 0.20491 0.21489 0.25456 0.28031 Eigenvalues --- 0.29400 0.30764 0.33896 0.34395 0.34781 Eigenvalues --- 0.34803 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34818 0.34880 0.34947 0.35087 Eigenvalues --- 0.38362 RFO step: Lambda=-3.62597967D-04 EMin= 1.34818417D-03 Quartic linear search produced a step of 0.20299. Iteration 1 RMS(Cart)= 0.03411405 RMS(Int)= 0.00061798 Iteration 2 RMS(Cart)= 0.00072994 RMS(Int)= 0.00006052 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00006052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88529 -0.00057 0.00060 -0.00126 -0.00066 2.88463 R2 2.06925 -0.00019 -0.00013 -0.00095 -0.00108 2.06817 R3 2.06709 0.00021 -0.00020 0.00078 0.00058 2.06767 R4 2.06607 -0.00007 0.00018 -0.00025 -0.00008 2.06599 R5 3.10186 -0.00184 0.00231 -0.01786 -0.01556 3.08630 R6 2.69929 0.00337 -0.00343 0.01078 0.00736 2.70665 R7 2.06585 0.00088 0.00076 0.00657 0.00733 2.07318 R8 2.06222 0.00009 0.00008 0.00081 0.00089 2.06311 R9 2.06786 0.00029 0.00062 0.00126 0.00188 2.06974 R10 2.06108 0.00028 0.00006 0.00154 0.00159 2.06267 R11 2.74789 0.00149 0.00109 0.00491 0.00600 2.75389 R12 2.06651 0.00016 0.00033 0.00099 0.00133 2.06784 R13 2.89514 0.00174 0.00179 0.00980 0.01159 2.90672 R14 2.06775 0.00065 -0.00304 0.00180 -0.00123 2.06651 R15 2.12247 -0.00091 0.00101 -0.00509 -0.00407 2.11840 R16 2.06401 -0.00005 -0.00000 -0.00022 -0.00022 2.06378 R17 2.06838 -0.00002 0.00002 -0.00016 -0.00014 2.06824 R18 2.06734 -0.00008 0.00010 -0.00020 -0.00009 2.06724 A1 1.93003 0.00026 -0.00242 0.00083 -0.00160 1.92843 A2 1.96776 -0.00050 0.00123 -0.00389 -0.00267 1.96509 A3 1.90900 -0.00007 -0.00042 -0.00210 -0.00252 1.90648 A4 1.89398 0.00015 0.00069 0.00236 0.00305 1.89702 A5 1.88235 -0.00011 0.00038 -0.00010 0.00026 1.88261 A6 1.87814 0.00029 0.00061 0.00314 0.00375 1.88188 A7 1.94378 0.00025 0.00206 0.00827 0.01045 1.95423 A8 2.09829 0.00061 0.00674 0.00529 0.01196 2.11025 A9 1.97302 -0.00026 -0.00081 -0.00422 -0.00511 1.96791 A10 1.63047 -0.00057 -0.01262 0.00251 -0.01014 1.62033 A11 1.81717 0.00010 -0.00004 0.00122 0.00115 1.81832 A12 1.95098 -0.00019 0.00200 -0.01071 -0.00885 1.94214 A13 1.97903 0.00085 0.00293 0.01041 0.01326 1.99229 A14 1.77138 0.00057 -0.00398 0.00543 0.00146 1.77284 A15 1.94781 0.00048 0.00135 0.00435 0.00561 1.95342 A16 1.90395 -0.00069 -0.00097 -0.00810 -0.00905 1.89490 A17 1.93835 -0.00051 0.00109 -0.00244 -0.00151 1.93684 A18 1.91553 -0.00072 -0.00097 -0.01024 -0.01121 1.90432 A19 2.21540 0.00165 0.00488 0.01164 0.01636 2.23176 A20 2.03302 -0.00045 -0.00080 -0.00262 -0.00358 2.02945 A21 2.03476 -0.00120 -0.00407 -0.00902 -0.01325 2.02151 A22 2.05101 0.00009 -0.00090 -0.00443 -0.00550 2.04551 A23 1.96092 0.00014 0.00508 -0.00867 -0.00370 1.95722 A24 1.70584 0.00045 -0.00812 0.01434 0.00608 1.71192 A25 1.99233 -0.00037 -0.00159 -0.00748 -0.00915 1.98318 A26 1.90960 -0.00087 -0.00390 -0.00784 -0.01185 1.89776 A27 1.80247 0.00071 0.00958 0.02182 0.03149 1.83396 A28 1.91772 -0.00034 0.00021 -0.00370 -0.00350 1.91422 A29 1.94793 0.00025 -0.00037 0.00174 0.00138 1.94931 A30 1.93208 -0.00028 -0.00145 -0.00293 -0.00438 1.92770 A31 1.88693 0.00004 0.00053 0.00047 0.00100 1.88794 A32 1.88332 0.00023 0.00020 0.00144 0.00162 1.88495 A33 1.89407 0.00010 0.00095 0.00313 0.00408 1.89815 D1 -2.99497 -0.00002 0.00788 -0.05377 -0.04592 -3.04088 D2 -1.11731 -0.00022 -0.00291 -0.04128 -0.04417 -1.16148 D3 1.24945 -0.00014 0.00706 -0.05814 -0.05107 1.19839 D4 -0.87114 0.00002 0.00788 -0.05286 -0.04500 -0.91614 D5 1.00652 -0.00018 -0.00290 -0.04037 -0.04325 0.96327 D6 -2.90990 -0.00011 0.00706 -0.05722 -0.05015 -2.96006 D7 1.21770 0.00001 0.00916 -0.05284 -0.04371 1.17399 D8 3.09536 -0.00019 -0.00163 -0.04035 -0.04197 3.05339 D9 -0.82107 -0.00012 0.00834 -0.05721 -0.04886 -0.86993 D10 -3.06651 0.00036 0.00344 0.00229 0.00577 -3.06074 D11 -1.02723 0.00027 0.00132 0.00059 0.00191 -1.02532 D12 1.01192 -0.00004 -0.00141 -0.00643 -0.00788 1.00404 D13 1.04560 -0.00011 0.00169 -0.00777 -0.00603 1.03957 D14 3.08488 -0.00020 -0.00044 -0.00947 -0.00989 3.07500 D15 -1.15916 -0.00051 -0.00316 -0.01649 -0.01967 -1.17883 D16 -0.93492 0.00024 0.00356 0.00246 0.00604 -0.92888 D17 1.10437 0.00015 0.00143 0.00076 0.00218 1.10655 D18 -3.13968 -0.00015 -0.00129 -0.00626 -0.00761 3.13590 D19 -0.29736 -0.00047 -0.00428 -0.01651 -0.02074 -0.31809 D20 2.84408 0.00021 -0.00565 0.01933 0.01381 2.85789 D21 1.74837 -0.00034 -0.00770 -0.00281 -0.01063 1.73774 D22 -1.39338 0.00035 -0.00906 0.03302 0.02391 -1.36946 D23 -2.67294 -0.00051 -0.01287 -0.00234 -0.01526 -2.68819 D24 0.46850 0.00017 -0.01424 0.03350 0.01929 0.48779 D25 -2.61030 0.00031 0.04070 -0.00287 0.03781 -2.57249 D26 -0.24573 -0.00002 0.04304 -0.02974 0.01328 -0.23244 D27 1.63649 0.00103 0.05138 -0.00096 0.05034 1.68683 D28 0.53145 -0.00038 0.04208 -0.03874 0.00340 0.53485 D29 2.89602 -0.00071 0.04442 -0.06561 -0.02113 2.87489 D30 -1.50495 0.00034 0.05276 -0.03683 0.01593 -1.48902 D31 -2.94633 -0.00006 0.00973 -0.01247 -0.00274 -2.94907 D32 -0.85333 -0.00006 0.01030 -0.01322 -0.00293 -0.85626 D33 1.25841 0.00005 0.01026 -0.01007 0.00017 1.25858 D34 0.98574 0.00006 0.00446 0.01535 0.01978 1.00552 D35 3.07874 0.00005 0.00503 0.01460 0.01959 3.09833 D36 -1.09270 0.00016 0.00499 0.01774 0.02269 -1.07001 D37 -1.02381 -0.00003 -0.00400 -0.00225 -0.00619 -1.03001 D38 1.06919 -0.00004 -0.00343 -0.00300 -0.00638 1.06281 D39 -3.10226 0.00007 -0.00347 0.00015 -0.00328 -3.10554 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.161678 0.001800 NO RMS Displacement 0.033980 0.001200 NO Predicted change in Energy=-2.166727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131023 -0.223171 -0.166033 2 6 0 -0.150182 -0.076998 1.327184 3 6 0 1.155470 0.465716 2.144542 4 1 0 1.019131 0.507725 3.226932 5 1 0 1.895402 -0.308788 1.915995 6 1 0 1.509302 1.423169 1.757890 7 6 0 -0.985104 0.977842 1.818803 8 6 0 -1.365000 2.209119 1.138108 9 6 0 -1.573567 3.458968 2.010089 10 1 0 -2.038844 4.248401 1.415942 11 1 0 -2.221060 3.250483 2.867495 12 1 0 -0.613501 3.833443 2.377164 13 1 0 -0.756989 2.392311 0.247815 14 1 0 -2.360330 1.872591 0.747306 15 1 0 -1.361111 0.862162 2.839894 16 1 0 -0.390885 -1.032687 1.809159 17 1 0 -0.784269 -0.488772 -0.704055 18 1 0 0.544937 0.688632 -0.607037 19 1 0 0.855425 -1.027586 -0.319029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526479 0.000000 3 C 2.619696 1.633199 0.000000 4 H 3.582619 2.306131 1.091752 0.000000 5 H 2.730422 2.141225 1.095258 1.775697 0.000000 6 H 2.882978 2.278134 1.091519 1.798997 1.781501 7 C 2.574441 1.432296 2.224957 2.494153 3.156292 8 C 3.139252 2.595739 3.225698 3.597500 4.192277 9 C 4.604268 3.872394 4.052811 4.112497 5.122362 10 H 5.215930 4.720593 5.004319 5.159802 6.041218 11 H 5.176954 4.211083 4.436050 4.260370 5.524402 12 H 4.845439 4.075373 3.811162 3.801051 4.864704 13 H 2.792952 2.762378 3.311622 3.947329 4.136900 14 H 3.381308 3.003648 4.036386 4.408193 4.922957 15 H 3.527040 2.153291 2.640807 2.437412 3.581842 16 H 2.197519 1.097078 2.179198 2.524103 2.400532 17 H 1.094427 2.167384 3.576050 4.438234 3.752025 18 H 1.094163 2.193305 2.827300 3.867416 3.030560 19 H 1.093275 2.150553 2.896404 3.867534 2.567792 6 7 8 9 10 6 H 0.000000 7 C 2.534579 0.000000 8 C 3.043593 1.457295 0.000000 9 C 3.702994 2.557121 1.538172 0.000000 10 H 4.548429 3.459656 2.165624 1.092107 0.000000 11 H 4.299523 2.791458 2.192728 1.094467 1.770890 12 H 3.270965 2.933311 2.176795 1.093939 1.768542 13 H 2.890612 2.126208 1.093552 2.215890 2.540225 14 H 4.024588 1.959573 1.121008 2.174905 2.488956 15 H 3.118451 1.094253 2.170342 2.734432 3.735449 16 H 3.105570 2.096525 3.450872 4.649094 5.546195 17 H 3.870033 2.925082 3.318046 4.855330 5.339397 18 H 2.657522 2.882597 3.000878 4.360295 4.841520 19 H 3.278314 3.461158 4.186860 5.608383 6.262823 11 12 13 14 15 11 H 0.000000 12 H 1.778907 0.000000 13 H 3.121327 2.575185 0.000000 14 H 2.532427 3.090759 1.757925 0.000000 15 H 2.538573 3.098637 3.070047 2.529492 0.000000 16 H 4.776522 4.904223 3.781856 3.666999 2.365207 17 H 5.366784 5.310802 3.034377 3.188488 3.836319 18 H 5.127006 4.487457 2.308312 3.417101 3.942647 19 H 6.157968 5.749504 3.823204 4.459728 4.296856 16 17 18 19 16 H 0.000000 17 H 2.601315 0.000000 18 H 3.110741 1.778337 0.000000 19 H 2.466272 1.768378 1.767698 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 1.800991 1.135405 0.286490 2 6 0 1.179371 -0.025570 -0.485433 3 6 0 1.216366 -1.416889 0.369086 4 1 0 0.853291 -2.287983 -0.179817 5 1 0 2.290570 -1.538302 0.544965 6 1 0 0.705902 -1.319314 1.328940 7 6 0 -0.236954 -0.102236 -0.684474 8 6 0 -1.282819 0.597494 0.050545 9 6 0 -2.624947 -0.132315 0.229556 10 1 0 -3.372941 0.563093 0.616349 11 1 0 -2.993916 -0.538485 -0.717411 12 1 0 -2.521822 -0.951450 0.947250 13 1 0 -0.905729 1.053367 0.970241 14 1 0 -1.429741 1.452295 -0.659658 15 1 0 -0.580281 -0.791009 -1.462361 16 1 0 1.724364 -0.262019 -1.407742 17 1 0 1.672426 2.073215 -0.262831 18 1 0 1.372125 1.252989 1.286211 19 1 0 2.873700 0.958267 0.401243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6802863 2.0036842 1.7126303 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 246.6912760236 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= 3.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 -0.003415 0.000498 0.006504 Ang= -0.84 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) = -236.168772795 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000084971 0.000582804 0.001195637 2 6 0.000115199 -0.002290622 0.000736391 3 6 0.000116477 0.000162436 -0.000938493 4 1 -0.000063294 -0.000046703 -0.000143759 5 1 0.000201121 0.000049844 0.000154500 6 1 0.000044858 -0.000045216 0.000123510 7 6 -0.000962445 0.001258213 0.001281567 8 6 0.000598504 -0.000787319 0.000679836 9 6 0.000427283 -0.000320043 0.000268678 10 1 -0.000034883 -0.000176215 -0.000182809 11 1 0.000091878 0.000009248 -0.000009119 12 1 -0.000205306 0.000071159 0.000111734 13 1 -0.000655693 0.000052195 -0.001395636 14 1 0.000583257 0.000720347 -0.000501439 15 1 -0.000386373 -0.000638268 -0.000467678 16 1 0.000318844 0.001239270 -0.000610186 17 1 0.000008535 0.000007968 -0.000080538 18 1 -0.000143952 0.000035365 -0.000087569 19 1 0.000030960 0.000115535 -0.000134629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290622 RMS 0.000607565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417783 RMS 0.000397927 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 10 11 DE= -1.56D-04 DEPred=-2.17D-04 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 3.0059D+00 5.3067D-01 Trust test= 7.18D-01 RLast= 1.77D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00119 0.00232 0.00238 0.00241 0.00771 Eigenvalues --- 0.01534 0.02302 0.03415 0.03535 0.04799 Eigenvalues --- 0.04899 0.05339 0.05395 0.05630 0.05659 Eigenvalues --- 0.06383 0.06925 0.09430 0.12607 0.13939 Eigenvalues --- 0.14901 0.15626 0.15927 0.16000 0.16006 Eigenvalues --- 0.16023 0.16115 0.16146 0.16221 0.16681 Eigenvalues --- 0.16893 0.21307 0.21872 0.25297 0.28079 Eigenvalues --- 0.29073 0.30869 0.33989 0.34440 0.34552 Eigenvalues --- 0.34791 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34825 0.34846 0.34887 0.35005 Eigenvalues --- 0.38564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-3.08222597D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.76381 -0.76381 Iteration 1 RMS(Cart)= 0.08017863 RMS(Int)= 0.00208647 Iteration 2 RMS(Cart)= 0.00317134 RMS(Int)= 0.00006990 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00006984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88463 -0.00098 -0.00050 -0.00274 -0.00324 2.88138 R2 2.06817 0.00003 -0.00083 0.00041 -0.00042 2.06775 R3 2.06767 0.00001 0.00044 -0.00078 -0.00034 2.06732 R4 2.06599 -0.00005 -0.00006 -0.00030 -0.00036 2.06563 R5 3.08630 -0.00012 -0.01188 0.02099 0.00911 3.09540 R6 2.70665 0.00038 0.00562 -0.00321 0.00241 2.70905 R7 2.07318 -0.00142 0.00560 -0.01205 -0.00645 2.06673 R8 2.06311 -0.00014 0.00068 -0.00117 -0.00049 2.06262 R9 2.06974 0.00007 0.00144 -0.00078 0.00065 2.07039 R10 2.06267 -0.00007 0.00122 -0.00158 -0.00036 2.06231 R11 2.75389 -0.00010 0.00458 -0.00231 0.00227 2.75616 R12 2.06784 -0.00024 0.00101 -0.00226 -0.00125 2.06659 R13 2.90672 -0.00027 0.00885 -0.00406 0.00479 2.91151 R14 2.06651 0.00078 -0.00094 -0.00031 -0.00125 2.06527 R15 2.11840 -0.00056 -0.00311 0.00244 -0.00067 2.11773 R16 2.06378 -0.00001 -0.00017 -0.00011 -0.00028 2.06350 R17 2.06824 -0.00006 -0.00011 0.00001 -0.00010 2.06814 R18 2.06724 -0.00012 -0.00007 -0.00046 -0.00053 2.06671 A1 1.92843 0.00005 -0.00122 0.00037 -0.00085 1.92759 A2 1.96509 0.00001 -0.00204 0.00182 -0.00021 1.96488 A3 1.90648 0.00022 -0.00193 0.00201 0.00008 1.90656 A4 1.89702 -0.00011 0.00233 -0.00289 -0.00056 1.89646 A5 1.88261 -0.00008 0.00020 -0.00011 0.00009 1.88269 A6 1.88188 -0.00009 0.00286 -0.00134 0.00152 1.88340 A7 1.95423 -0.00056 0.00798 -0.01449 -0.00666 1.94757 A8 2.11025 -0.00073 0.00914 -0.01053 -0.00170 2.10855 A9 1.96791 0.00037 -0.00390 0.00847 0.00452 1.97243 A10 1.62033 0.00061 -0.00775 -0.01884 -0.02673 1.59360 A11 1.81832 0.00016 0.00088 0.00950 0.01049 1.82881 A12 1.94214 0.00024 -0.00676 0.02164 0.01493 1.95706 A13 1.99229 -0.00024 0.01013 -0.00625 0.00380 1.99609 A14 1.77284 0.00038 0.00112 -0.00886 -0.00773 1.76511 A15 1.95342 0.00017 0.00429 0.00256 0.00677 1.96019 A16 1.89490 -0.00012 -0.00692 0.00331 -0.00360 1.89130 A17 1.93684 -0.00002 -0.00115 0.00295 0.00167 1.93851 A18 1.90432 -0.00016 -0.00856 0.00604 -0.00250 1.90182 A19 2.23176 -0.00137 0.01250 -0.01497 -0.00259 2.22917 A20 2.02945 0.00033 -0.00273 0.00710 0.00424 2.03369 A21 2.02151 0.00104 -0.01012 0.00843 -0.00181 2.01970 A22 2.04551 -0.00101 -0.00420 -0.00300 -0.00738 2.03813 A23 1.95722 0.00066 -0.00283 0.02033 0.01739 1.97461 A24 1.71192 0.00061 0.00464 -0.01295 -0.00853 1.70339 A25 1.98318 0.00036 -0.00699 0.00926 0.00220 1.98539 A26 1.89776 0.00006 -0.00905 -0.00651 -0.01567 1.88209 A27 1.83396 -0.00068 0.02405 -0.01445 0.00967 1.84363 A28 1.91422 -0.00041 -0.00268 -0.00232 -0.00500 1.90922 A29 1.94931 0.00002 0.00105 0.00206 0.00311 1.95242 A30 1.92770 0.00036 -0.00335 0.00336 0.00001 1.92771 A31 1.88794 0.00014 0.00077 0.00024 0.00101 1.88895 A32 1.88495 0.00006 0.00124 0.00013 0.00136 1.88630 A33 1.89815 -0.00016 0.00312 -0.00360 -0.00048 1.89767 D1 -3.04088 0.00005 -0.03507 0.01917 -0.01591 -3.05679 D2 -1.16148 -0.00002 -0.03374 -0.02309 -0.05681 -1.21829 D3 1.19839 -0.00002 -0.03900 0.01124 -0.02777 1.17062 D4 -0.91614 -0.00005 -0.03437 0.01700 -0.01739 -0.93353 D5 0.96327 -0.00012 -0.03304 -0.02527 -0.05829 0.90497 D6 -2.96006 -0.00013 -0.03831 0.00906 -0.02925 -2.98930 D7 1.17399 -0.00001 -0.03339 0.01784 -0.01556 1.15843 D8 3.05339 -0.00008 -0.03205 -0.02442 -0.05646 2.99693 D9 -0.86993 -0.00008 -0.03732 0.00991 -0.02741 -0.89734 D10 -3.06074 -0.00033 0.00440 -0.01478 -0.01027 -3.07101 D11 -1.02532 -0.00035 0.00146 -0.01903 -0.01750 -1.04282 D12 1.00404 -0.00025 -0.00602 -0.01581 -0.02179 0.98224 D13 1.03957 0.00036 -0.00460 0.01207 0.00740 1.04698 D14 3.07500 0.00035 -0.00755 0.00781 0.00018 3.07517 D15 -1.17883 0.00045 -0.01503 0.01104 -0.00412 -1.18295 D16 -0.92888 -0.00009 0.00461 -0.00649 -0.00183 -0.93071 D17 1.10655 -0.00011 0.00167 -0.01074 -0.00905 1.09749 D18 3.13590 -0.00001 -0.00581 -0.00752 -0.01335 3.12255 D19 -0.31809 -0.00001 -0.01584 -0.02725 -0.04313 -0.36122 D20 2.85789 -0.00005 0.01055 -0.04831 -0.03773 2.82016 D21 1.73774 -0.00054 -0.00812 -0.06214 -0.07023 1.66751 D22 -1.36946 -0.00057 0.01826 -0.08319 -0.06483 -1.43429 D23 -2.68819 -0.00007 -0.01165 -0.05614 -0.06788 -2.75608 D24 0.48779 -0.00010 0.01473 -0.07720 -0.06249 0.42530 D25 -2.57249 0.00015 0.02888 0.09155 0.12039 -2.45210 D26 -0.23244 0.00037 0.01015 0.12524 0.13537 -0.09707 D27 1.68683 0.00010 0.03845 0.10886 0.14726 1.83408 D28 0.53485 0.00018 0.00259 0.11251 0.11513 0.64998 D29 2.87489 0.00039 -0.01614 0.14620 0.13011 3.00500 D30 -1.48902 0.00012 0.01217 0.12982 0.14200 -1.34702 D31 -2.94907 0.00008 -0.00210 0.02838 0.02625 -2.92282 D32 -0.85626 -0.00001 -0.00224 0.02846 0.02618 -0.83008 D33 1.25858 0.00004 0.00013 0.02760 0.02768 1.28626 D34 1.00552 -0.00026 0.01511 -0.01055 0.00453 1.01005 D35 3.09833 -0.00035 0.01496 -0.01047 0.00446 3.10279 D36 -1.07001 -0.00030 0.01733 -0.01133 0.00596 -1.06405 D37 -1.03001 0.00033 -0.00473 0.00618 0.00152 -1.02848 D38 1.06281 0.00024 -0.00487 0.00626 0.00145 1.06426 D39 -3.10554 0.00030 -0.00251 0.00540 0.00295 -3.10259 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.264435 0.001800 NO RMS Displacement 0.080710 0.001200 NO Predicted change in Energy=-1.760587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153066 -0.227411 -0.168827 2 6 0 -0.165884 -0.099363 1.316695 3 6 0 1.097227 0.524083 2.152738 4 1 0 0.943500 0.570997 3.232330 5 1 0 1.874941 -0.219631 1.946835 6 1 0 1.417635 1.490458 1.759732 7 6 0 -1.035311 0.935491 1.794500 8 6 0 -1.383415 2.186139 1.129730 9 6 0 -1.486734 3.439747 2.019429 10 1 0 -1.962673 4.245463 1.456688 11 1 0 -2.081127 3.253112 2.919211 12 1 0 -0.491123 3.777980 2.320166 13 1 0 -0.827926 2.348794 0.202698 14 1 0 -2.420731 1.902583 0.814400 15 1 0 -1.464867 0.791522 2.789840 16 1 0 -0.369236 -1.061729 1.794819 17 1 0 -0.729391 -0.563592 -0.721586 18 1 0 0.502763 0.712519 -0.605907 19 1 0 0.939136 -0.974604 -0.305324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524763 0.000000 3 C 2.616457 1.638018 0.000000 4 H 3.581914 2.312957 1.091490 0.000000 5 H 2.727809 2.139277 1.095603 1.773463 0.000000 6 H 2.875682 2.287213 1.091327 1.799655 1.780039 7 C 2.572787 1.433570 2.201206 2.473035 3.134817 8 C 3.142013 2.596316 3.156353 3.527626 4.131861 9 C 4.574435 3.842366 3.898169 3.950556 4.969625 10 H 5.208191 4.703781 4.867868 5.010035 5.908011 11 H 5.161554 4.180347 4.258757 4.054646 5.353124 12 H 4.759540 4.018273 3.624738 3.629728 4.660314 13 H 2.781583 2.769975 3.292179 3.934105 4.116347 14 H 3.482534 3.056865 4.008421 4.351730 4.923312 15 H 3.522732 2.156661 2.653629 2.458589 3.589903 16 H 2.196541 1.093665 2.189388 2.540768 2.401784 17 H 1.094207 2.165095 3.575096 4.440642 3.744505 18 H 1.093981 2.191492 2.828253 3.866049 3.044383 19 H 1.093085 2.148968 2.883249 3.860556 2.553024 6 7 8 9 10 6 H 0.000000 7 C 2.515182 0.000000 8 C 2.954108 1.458499 0.000000 9 C 3.507496 2.554540 1.540705 0.000000 10 H 4.371312 3.453988 2.164083 1.091959 0.000000 11 H 4.085667 2.780301 2.197152 1.094415 1.771374 12 H 3.031534 2.941464 2.178825 1.093657 1.769066 13 H 2.864200 2.138754 1.092891 2.219170 2.541160 14 H 3.974488 1.953267 1.120653 2.165022 2.472132 15 H 3.139817 1.093594 2.169691 2.758098 3.735614 16 H 3.115733 2.105360 3.466922 4.643548 5.551546 17 H 3.871147 2.944745 3.378778 4.910545 5.421520 18 H 2.653003 2.859605 2.956629 4.276477 4.776438 19 H 3.251145 3.457768 4.176591 5.547595 6.226899 11 12 13 14 15 11 H 0.000000 12 H 1.778329 0.000000 13 H 3.125339 2.576757 0.000000 14 H 2.523785 3.083477 1.763607 0.000000 15 H 2.540854 3.176114 3.086112 2.459775 0.000000 16 H 4.776262 4.869664 3.791690 3.735907 2.371711 17 H 5.445165 5.306437 3.057123 3.361831 3.835019 18 H 5.055448 4.352787 2.258754 3.461263 3.925418 19 H 6.114997 5.614792 3.798100 4.562970 4.298659 16 17 18 19 16 H 0.000000 17 H 2.590395 0.000000 18 H 3.109955 1.777651 0.000000 19 H 2.475889 1.768102 1.768376 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 1.837302 1.074958 0.331174 2 6 0 1.192139 -0.035312 -0.490998 3 6 0 1.095742 -1.434091 0.355894 4 1 0 0.704139 -2.279084 -0.213303 5 1 0 2.152920 -1.623800 0.572068 6 1 0 0.557526 -1.312116 1.297403 7 6 0 -0.221193 -0.044846 -0.730838 8 6 0 -1.259933 0.641150 0.029194 9 6 0 -2.575619 -0.127562 0.256843 10 1 0 -3.336534 0.559499 0.632780 11 1 0 -2.948902 -0.579320 -0.667451 12 1 0 -2.433410 -0.916484 1.000795 13 1 0 -0.879347 1.137508 0.925405 14 1 0 -1.464518 1.461409 -0.706457 15 1 0 -0.571599 -0.665654 -1.560151 16 1 0 1.763933 -0.290776 -1.387600 17 1 0 1.814464 2.020503 -0.219018 18 1 0 1.346885 1.220736 1.298146 19 1 0 2.883811 0.821807 0.519770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6312475 2.0444322 1.7565073 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 247.4504067596 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= 3.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999889 -0.008123 0.003005 0.012132 Ang= -1.71 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) = -236.168778016 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.000519094 0.000203917 0.000428442 2 6 -0.000551981 0.001321913 0.000084310 3 6 0.000047144 -0.000449049 -0.000250123 4 1 -0.000071283 0.000070828 0.000136032 5 1 -0.000034475 -0.000220569 0.000205743 6 1 -0.000354015 -0.000091502 -0.000111352 7 6 0.001813862 0.000188858 -0.000410518 8 6 -0.002830565 -0.002430363 0.000724666 9 6 0.000311337 0.000342064 0.000107994 10 1 -0.000030817 0.000027026 -0.000073122 11 1 0.000021542 -0.000170827 -0.000146143 12 1 0.000020297 -0.000015547 0.000118317 13 1 0.000229876 -0.000013103 0.000165301 14 1 0.000587087 0.001260301 -0.000860425 15 1 0.000581963 0.000119984 0.000240013 16 1 -0.000235132 0.000130622 0.000059870 17 1 -0.000188853 0.000000188 0.000071363 18 1 0.000047560 -0.000248752 -0.000162123 19 1 0.000117360 -0.000025990 -0.000328245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830565 RMS 0.000659842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331916 RMS 0.000325017 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 10 11 12 DE= -5.22D-06 DEPred=-1.76D-04 R= 2.96D-02 Trust test= 2.96D-02 RLast= 3.80D-01 DXMaxT set to 8.94D-01 ITU= -1 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00172 0.00235 0.00239 0.00311 0.00829 Eigenvalues --- 0.01650 0.02177 0.03388 0.03585 0.04805 Eigenvalues --- 0.04936 0.05347 0.05382 0.05653 0.05675 Eigenvalues --- 0.06408 0.07003 0.08943 0.12491 0.13705 Eigenvalues --- 0.14763 0.15660 0.15928 0.15999 0.16003 Eigenvalues --- 0.16074 0.16119 0.16181 0.16254 0.16605 Eigenvalues --- 0.16937 0.21218 0.21863 0.24993 0.28073 Eigenvalues --- 0.28966 0.30858 0.33972 0.34119 0.34525 Eigenvalues --- 0.34797 0.34812 0.34813 0.34813 0.34814 Eigenvalues --- 0.34815 0.34833 0.34863 0.34889 0.35002 Eigenvalues --- 0.38688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-2.31923514D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47579 0.72029 -0.19607 Iteration 1 RMS(Cart)= 0.04209201 RMS(Int)= 0.00058935 Iteration 2 RMS(Cart)= 0.00084511 RMS(Int)= 0.00002282 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88138 0.00010 0.00157 -0.00140 0.00017 2.88155 R2 2.06775 0.00012 0.00001 0.00036 0.00036 2.06811 R3 2.06732 -0.00013 0.00029 -0.00011 0.00018 2.06751 R4 2.06563 0.00014 0.00017 0.00005 0.00022 2.06585 R5 3.09540 -0.00059 -0.00782 -0.00037 -0.00820 3.08721 R6 2.70905 -0.00097 0.00018 0.00037 0.00055 2.70960 R7 2.06673 -0.00005 0.00482 -0.00243 0.00239 2.06911 R8 2.06262 0.00015 0.00043 -0.00012 0.00031 2.06293 R9 2.07039 0.00009 0.00003 -0.00030 -0.00027 2.07012 R10 2.06231 -0.00015 0.00050 -0.00041 0.00009 2.06240 R11 2.75616 -0.00047 -0.00002 -0.00212 -0.00213 2.75403 R12 2.06659 -0.00003 0.00091 -0.00052 0.00039 2.06699 R13 2.91151 0.00013 -0.00024 -0.00261 -0.00284 2.90867 R14 2.06527 -0.00003 0.00041 0.00272 0.00313 2.06839 R15 2.11773 -0.00062 -0.00045 -0.00128 -0.00173 2.11600 R16 2.06350 0.00007 0.00010 0.00010 0.00020 2.06371 R17 2.06814 -0.00010 0.00002 -0.00017 -0.00014 2.06800 R18 2.06671 0.00005 0.00026 -0.00010 0.00016 2.06687 A1 1.92759 -0.00037 0.00013 0.00048 0.00061 1.92819 A2 1.96488 0.00035 -0.00041 0.00085 0.00044 1.96532 A3 1.90656 0.00044 -0.00054 0.00255 0.00201 1.90858 A4 1.89646 -0.00003 0.00089 -0.00155 -0.00066 1.89581 A5 1.88269 -0.00005 0.00001 -0.00069 -0.00069 1.88201 A6 1.88340 -0.00034 -0.00006 -0.00178 -0.00184 1.88157 A7 1.94757 -0.00003 0.00554 -0.00308 0.00252 1.95009 A8 2.10855 0.00029 0.00324 -0.00443 -0.00115 2.10740 A9 1.97243 0.00007 -0.00337 0.00201 -0.00141 1.97102 A10 1.59360 0.00008 0.01202 0.00947 0.02156 1.61516 A11 1.82881 -0.00012 -0.00527 -0.00033 -0.00562 1.82319 A12 1.95706 -0.00034 -0.00956 -0.00199 -0.01158 1.94549 A13 1.99609 0.00005 0.00061 -0.00351 -0.00293 1.99316 A14 1.76511 0.00006 0.00434 0.00344 0.00778 1.77289 A15 1.96019 -0.00048 -0.00245 -0.00194 -0.00442 1.95576 A16 1.89130 -0.00005 0.00011 0.00094 0.00106 1.89236 A17 1.93851 0.00018 -0.00117 -0.00056 -0.00178 1.93673 A18 1.90182 0.00027 -0.00089 0.00247 0.00158 1.90340 A19 2.22917 0.00064 0.00457 -0.00459 -0.00006 2.22911 A20 2.03369 -0.00051 -0.00293 -0.00042 -0.00338 2.03031 A21 2.01970 -0.00013 -0.00165 0.00514 0.00345 2.02315 A22 2.03813 -0.00058 0.00279 0.00020 0.00294 2.04107 A23 1.97461 -0.00016 -0.00984 -0.00209 -0.01194 1.96267 A24 1.70339 0.00133 0.00566 0.01229 0.01789 1.72128 A25 1.98539 0.00024 -0.00295 0.00088 -0.00207 1.98332 A26 1.88209 -0.00038 0.00589 0.00410 0.00992 1.89201 A27 1.84363 -0.00031 0.00111 -0.01532 -0.01417 1.82945 A28 1.90922 -0.00001 0.00193 -0.00073 0.00120 1.91042 A29 1.95242 -0.00032 -0.00136 -0.00086 -0.00222 1.95020 A30 1.92771 0.00013 -0.00086 0.00291 0.00204 1.92975 A31 1.88895 0.00013 -0.00033 -0.00029 -0.00062 1.88832 A32 1.88630 0.00002 -0.00039 0.00011 -0.00029 1.88602 A33 1.89767 0.00006 0.00105 -0.00118 -0.00012 1.89755 D1 -3.05679 -0.00009 -0.00066 -0.00354 -0.00419 -3.06099 D2 -1.21829 0.00016 0.02112 0.00397 0.02508 -1.19320 D3 1.17062 0.00003 0.00454 -0.00234 0.00220 1.17282 D4 -0.93353 -0.00016 0.00029 -0.00460 -0.00429 -0.93783 D5 0.90497 0.00009 0.02208 0.00291 0.02498 0.92996 D6 -2.98930 -0.00004 0.00550 -0.00340 0.00210 -2.98721 D7 1.15843 -0.00007 -0.00041 -0.00455 -0.00496 1.15347 D8 2.99693 0.00018 0.02137 0.00296 0.02432 3.02125 D9 -0.89734 0.00005 0.00479 -0.00335 0.00143 -0.89591 D10 -3.07101 0.00001 0.00651 -0.01109 -0.00457 -3.07559 D11 -1.04282 0.00001 0.00955 -0.00946 0.00007 -1.04275 D12 0.98224 0.00016 0.00988 -0.00551 0.00434 0.98658 D13 1.04698 -0.00034 -0.00506 -0.00990 -0.01494 1.03204 D14 3.07517 -0.00034 -0.00203 -0.00828 -0.01030 3.06488 D15 -1.18295 -0.00020 -0.00170 -0.00433 -0.00603 -1.18898 D16 -0.93071 0.00001 0.00214 -0.01060 -0.00844 -0.93915 D17 1.09749 0.00001 0.00517 -0.00898 -0.00381 1.09369 D18 3.12255 0.00015 0.00551 -0.00503 0.00046 3.12301 D19 -0.36122 0.00024 0.01854 -0.00438 0.01417 -0.34705 D20 2.82016 0.00019 0.02249 -0.00869 0.01383 2.83399 D21 1.66751 0.00035 0.03473 -0.00312 0.03158 1.69909 D22 -1.43429 0.00030 0.03867 -0.00743 0.03124 -1.40306 D23 -2.75608 0.00021 0.03259 0.00032 0.03289 -2.72319 D24 0.42530 0.00016 0.03654 -0.00399 0.03255 0.45785 D25 -2.45210 -0.00001 -0.05570 0.00260 -0.05309 -2.50519 D26 -0.09707 -0.00044 -0.06836 0.00182 -0.06654 -0.16362 D27 1.83408 -0.00016 -0.06732 -0.00988 -0.07724 1.75684 D28 0.64998 0.00004 -0.05969 0.00677 -0.05288 0.59710 D29 3.00500 -0.00040 -0.07235 0.00599 -0.06634 2.93867 D30 -1.34702 -0.00012 -0.07131 -0.00570 -0.07703 -1.42406 D31 -2.92282 -0.00055 -0.01430 -0.00887 -0.02318 -2.94600 D32 -0.83008 -0.00060 -0.01430 -0.01026 -0.02457 -0.85465 D33 1.28626 -0.00065 -0.01448 -0.01032 -0.02481 1.26145 D34 1.01005 0.00007 0.00150 -0.00679 -0.00530 1.00475 D35 3.10279 0.00002 0.00150 -0.00819 -0.00669 3.09610 D36 -1.06405 -0.00003 0.00132 -0.00825 -0.00694 -1.07099 D37 -1.02848 0.00055 -0.00201 0.00898 0.00698 -1.02150 D38 1.06426 0.00051 -0.00201 0.00758 0.00559 1.06985 D39 -3.10259 0.00045 -0.00219 0.00752 0.00535 -3.09724 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.150361 0.001800 NO RMS Displacement 0.041978 0.001200 NO Predicted change in Energy=-1.181137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140177 -0.222951 -0.165255 2 6 0 -0.155914 -0.086215 1.324311 3 6 0 1.131867 0.492311 2.146407 4 1 0 0.986013 0.545094 3.226986 5 1 0 1.888294 -0.271629 1.936057 6 1 0 1.473622 1.450499 1.751213 7 6 0 -1.013769 0.955694 1.808527 8 6 0 -1.378037 2.195745 1.135096 9 6 0 -1.531304 3.448716 2.015840 10 1 0 -1.993356 4.248581 1.433317 11 1 0 -2.160694 3.255218 2.889914 12 1 0 -0.553589 3.799768 2.358045 13 1 0 -0.790786 2.366576 0.227360 14 1 0 -2.392332 1.895596 0.767770 15 1 0 -1.417288 0.822648 2.816433 16 1 0 -0.378916 -1.044540 1.804674 17 1 0 -0.758482 -0.533215 -0.707338 18 1 0 0.511377 0.706475 -0.607276 19 1 0 0.902967 -0.991811 -0.313913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524852 0.000000 3 C 2.615115 1.633681 0.000000 4 H 3.579473 2.307102 1.091655 0.000000 5 H 2.733823 2.141821 1.095460 1.774160 0.000000 6 H 2.872517 2.280158 1.091374 1.798729 1.780968 7 C 2.572277 1.433860 2.220955 2.485909 3.153499 8 C 3.137830 2.595521 3.197508 3.562217 4.171138 9 C 4.586084 3.855600 3.981188 4.029241 5.053809 10 H 5.205958 4.709409 4.938125 5.080326 5.979319 11 H 5.169693 4.199456 4.362043 4.166553 5.453696 12 H 4.799023 4.040744 3.718174 3.703827 4.766250 13 H 2.779657 2.760897 3.300334 3.933519 4.130042 14 H 3.431090 3.039552 4.036066 4.391448 4.938169 15 H 3.522703 2.154884 2.656361 2.453864 3.591571 16 H 2.196608 1.094927 2.182008 2.532378 2.398936 17 H 1.094398 2.165756 3.573372 4.436769 3.749852 18 H 1.094077 2.191954 2.830838 3.866897 3.053053 19 H 1.093203 2.150607 2.882392 3.860950 2.559667 6 7 8 9 10 6 H 0.000000 7 C 2.536775 0.000000 8 C 3.011138 1.457370 0.000000 9 C 3.618353 2.554600 1.539200 0.000000 10 H 4.466571 3.455934 2.163721 1.092066 0.000000 11 H 4.214488 2.787947 2.194180 1.094340 1.771002 12 H 3.161786 2.933000 2.179039 1.093741 1.769036 13 H 2.879039 2.130822 1.094547 2.217669 2.538198 14 H 4.013835 1.966476 1.119738 2.170537 2.477635 15 H 3.144241 1.093802 2.171136 2.747759 3.739235 16 H 3.108050 2.098568 3.456302 4.643484 5.546301 17 H 3.868059 2.934553 3.350468 4.885564 5.382648 18 H 2.653669 2.867802 2.970466 4.309660 4.794186 19 H 3.248887 3.459972 4.178890 5.574200 6.237244 11 12 13 14 15 11 H 0.000000 12 H 1.778259 0.000000 13 H 3.123385 2.578783 0.000000 14 H 2.530954 3.088013 1.754656 0.000000 15 H 2.544690 3.133582 3.078883 2.509770 0.000000 16 H 4.779163 4.878939 3.780645 3.711255 2.363951 17 H 5.409127 5.311619 3.046883 3.277885 3.832669 18 H 5.085902 4.415398 2.268960 3.425826 3.931289 19 H 6.139038 5.676279 3.800071 4.512887 4.298245 16 17 18 19 16 H 0.000000 17 H 2.591473 0.000000 18 H 3.110656 1.777466 0.000000 19 H 2.476775 1.767911 1.767366 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 1.814240 1.107943 0.308508 2 6 0 1.184298 -0.029943 -0.487457 3 6 0 1.165004 -1.424715 0.362926 4 1 0 0.781509 -2.282435 -0.192914 5 1 0 2.232686 -1.582829 0.550242 6 1 0 0.648046 -1.315392 1.317861 7 6 0 -0.231406 -0.072148 -0.710965 8 6 0 -1.273348 0.618146 0.038554 9 6 0 -2.599691 -0.135160 0.244671 10 1 0 -3.351582 0.552738 0.637182 11 1 0 -2.977115 -0.555262 -0.692690 12 1 0 -2.472487 -0.946571 0.966959 13 1 0 -0.890556 1.089919 0.949011 14 1 0 -1.455007 1.466707 -0.669087 15 1 0 -0.575899 -0.725553 -1.517681 16 1 0 1.741213 -0.272760 -1.398364 17 1 0 1.743001 2.048569 -0.246340 18 1 0 1.347531 1.244261 1.288612 19 1 0 2.874076 0.893870 0.469793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6496383 2.0238743 1.7342210 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 247.0450651281 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= 3.22D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999966 0.003556 -0.001840 -0.007153 Ang= 0.94 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) = -236.168882138 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000145339 0.000272452 0.000083330 2 6 -0.000455780 -0.000251901 0.000608682 3 6 0.000078673 0.000078764 -0.000279305 4 1 -0.000002716 0.000048198 0.000067974 5 1 -0.000064394 -0.000121280 0.000111009 6 1 -0.000260487 0.000008987 -0.000031880 7 6 0.000288657 0.000248132 0.000089915 8 6 0.000266657 -0.000837661 -0.000895467 9 6 -0.000046483 0.000156944 0.000336135 10 1 -0.000009763 -0.000018985 -0.000054768 11 1 -0.000001170 -0.000048284 0.000001710 12 1 -0.000036295 -0.000061259 0.000006540 13 1 -0.000255762 0.000092785 0.000202666 14 1 0.000177564 0.000331475 0.000109104 15 1 0.000086559 -0.000062387 0.000016461 16 1 0.000101621 0.000240778 -0.000268739 17 1 -0.000071503 0.000024417 0.000023946 18 1 0.000010853 -0.000100443 -0.000078326 19 1 0.000048429 -0.000000731 -0.000048988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895467 RMS 0.000239434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596342 RMS 0.000141858 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 10 11 12 13 DE= -1.04D-04 DEPred=-1.18D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.5029D+00 5.7626D-01 Trust test= 8.82D-01 RLast= 1.92D-01 DXMaxT set to 8.94D-01 ITU= 1 -1 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00204 0.00236 0.00239 0.00310 0.00843 Eigenvalues --- 0.02130 0.02329 0.03478 0.03701 0.04777 Eigenvalues --- 0.04978 0.05337 0.05389 0.05639 0.05654 Eigenvalues --- 0.06376 0.06994 0.08613 0.12521 0.13883 Eigenvalues --- 0.14975 0.15686 0.15817 0.15975 0.16007 Eigenvalues --- 0.16090 0.16127 0.16184 0.16243 0.16630 Eigenvalues --- 0.16886 0.20378 0.21861 0.25235 0.28080 Eigenvalues --- 0.29119 0.30897 0.33862 0.34382 0.34653 Eigenvalues --- 0.34797 0.34812 0.34813 0.34813 0.34815 Eigenvalues --- 0.34817 0.34835 0.34868 0.34887 0.35063 Eigenvalues --- 0.38812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.63416193D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07512 -0.02248 -0.02975 -0.02290 Iteration 1 RMS(Cart)= 0.00794398 RMS(Int)= 0.00002811 Iteration 2 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88155 0.00003 -0.00017 0.00032 0.00015 2.88170 R2 2.06811 0.00004 -0.00002 0.00009 0.00007 2.06819 R3 2.06751 -0.00005 0.00001 -0.00025 -0.00025 2.06726 R4 2.06585 0.00004 -0.00000 0.00013 0.00013 2.06598 R5 3.08721 -0.00026 -0.00049 -0.00052 -0.00101 3.08620 R6 2.70960 -0.00049 0.00034 -0.00144 -0.00110 2.70850 R7 2.06911 -0.00035 0.00001 -0.00144 -0.00143 2.06768 R8 2.06293 0.00007 0.00002 0.00023 0.00025 2.06318 R9 2.07012 0.00002 0.00006 0.00014 0.00019 2.07031 R10 2.06240 -0.00006 0.00002 -0.00024 -0.00022 2.06218 R11 2.75403 -0.00022 0.00010 -0.00022 -0.00013 2.75390 R12 2.06699 -0.00001 -0.00001 -0.00011 -0.00011 2.06688 R13 2.90867 0.00020 0.00030 0.00146 0.00176 2.91043 R14 2.06839 -0.00029 0.00014 -0.00138 -0.00124 2.06715 R15 2.11600 -0.00029 -0.00026 -0.00102 -0.00128 2.11472 R16 2.06371 0.00002 -0.00000 0.00005 0.00005 2.06376 R17 2.06800 0.00001 -0.00002 -0.00000 -0.00002 2.06798 R18 2.06687 -0.00005 -0.00002 -0.00016 -0.00018 2.06669 A1 1.92819 -0.00012 -0.00004 -0.00106 -0.00110 1.92710 A2 1.96532 0.00017 -0.00004 0.00118 0.00114 1.96646 A3 1.90858 0.00006 0.00010 0.00059 0.00068 1.90926 A4 1.89581 -0.00003 -0.00001 -0.00030 -0.00031 1.89550 A5 1.88201 0.00003 -0.00004 0.00005 0.00001 1.88202 A6 1.88157 -0.00010 0.00003 -0.00048 -0.00046 1.88111 A7 1.95009 -0.00001 0.00008 -0.00159 -0.00152 1.94857 A8 2.10740 -0.00001 0.00010 -0.00033 -0.00025 2.10715 A9 1.97102 -0.00004 0.00002 0.00042 0.00043 1.97145 A10 1.61516 -0.00015 -0.00002 -0.00438 -0.00440 1.61076 A11 1.82319 0.00011 0.00016 0.00246 0.00262 1.82581 A12 1.94549 0.00010 -0.00029 0.00277 0.00249 1.94798 A13 1.99316 0.00008 0.00028 0.00050 0.00078 1.99393 A14 1.77289 -0.00001 0.00021 -0.00012 0.00009 1.77299 A15 1.95576 -0.00031 0.00015 -0.00190 -0.00175 1.95401 A16 1.89236 -0.00003 -0.00032 -0.00028 -0.00060 1.89176 A17 1.93673 0.00007 -0.00008 -0.00009 -0.00018 1.93655 A18 1.90340 0.00020 -0.00027 0.00209 0.00182 1.90522 A19 2.22911 -0.00007 0.00023 0.00012 0.00035 2.22946 A20 2.03031 -0.00007 -0.00011 -0.00037 -0.00049 2.02982 A21 2.02315 0.00013 -0.00014 0.00016 0.00002 2.02317 A22 2.04107 -0.00060 -0.00029 -0.00384 -0.00414 2.03693 A23 1.96267 0.00034 -0.00007 0.00376 0.00369 1.96636 A24 1.72128 0.00034 0.00103 0.00206 0.00307 1.72435 A25 1.98332 0.00014 -0.00025 0.00003 -0.00022 1.98310 A26 1.89201 -0.00013 -0.00035 -0.00347 -0.00382 1.88819 A27 1.82945 -0.00005 0.00017 0.00189 0.00204 1.83149 A28 1.91042 -0.00006 -0.00025 -0.00044 -0.00069 1.90973 A29 1.95020 -0.00005 0.00003 -0.00049 -0.00046 1.94975 A30 1.92975 -0.00002 0.00005 -0.00018 -0.00013 1.92962 A31 1.88832 0.00006 0.00003 0.00049 0.00052 1.88884 A32 1.88602 0.00005 0.00009 0.00064 0.00072 1.88674 A33 1.89755 0.00002 0.00006 0.00004 0.00010 1.89765 D1 -3.06099 0.00011 -0.00220 0.00502 0.00282 -3.05817 D2 -1.19320 -0.00009 -0.00212 -0.00209 -0.00421 -1.19741 D3 1.17282 0.00001 -0.00247 0.00270 0.00023 1.17305 D4 -0.93783 0.00010 -0.00227 0.00469 0.00242 -0.93540 D5 0.92996 -0.00011 -0.00218 -0.00242 -0.00460 0.92535 D6 -2.98721 -0.00001 -0.00253 0.00237 -0.00016 -2.98737 D7 1.15347 0.00012 -0.00219 0.00524 0.00305 1.15652 D8 3.02125 -0.00009 -0.00211 -0.00187 -0.00398 3.01728 D9 -0.89591 0.00001 -0.00245 0.00292 0.00047 -0.89544 D10 -3.07559 -0.00008 -0.00075 -0.00986 -0.01061 -3.08619 D11 -1.04275 -0.00008 -0.00087 -0.01004 -0.01091 -1.05366 D12 0.98658 0.00002 -0.00100 -0.00850 -0.00950 0.97708 D13 1.03204 0.00000 -0.00087 -0.00671 -0.00758 1.02445 D14 3.06488 0.00001 -0.00099 -0.00689 -0.00788 3.05699 D15 -1.18898 0.00011 -0.00112 -0.00534 -0.00647 -1.19546 D16 -0.93915 -0.00007 -0.00059 -0.00869 -0.00928 -0.94842 D17 1.09369 -0.00007 -0.00071 -0.00887 -0.00958 1.08411 D18 3.12301 0.00003 -0.00084 -0.00732 -0.00816 3.11485 D19 -0.34705 0.00005 -0.00168 -0.00184 -0.00353 -0.35057 D20 2.83399 0.00006 -0.00063 0.00082 0.00019 2.83418 D21 1.69909 -0.00007 -0.00157 -0.00693 -0.00850 1.69059 D22 -1.40306 -0.00006 -0.00052 -0.00426 -0.00478 -1.40784 D23 -2.72319 0.00000 -0.00145 -0.00566 -0.00712 -2.73030 D24 0.45785 0.00002 -0.00040 -0.00299 -0.00340 0.45445 D25 -2.50519 -0.00005 0.00322 -0.00209 0.00112 -2.50406 D26 -0.16362 -0.00009 0.00243 -0.00198 0.00044 -0.16318 D27 1.75684 0.00013 0.00310 0.00234 0.00545 1.76229 D28 0.59710 -0.00007 0.00217 -0.00476 -0.00259 0.59450 D29 2.93867 -0.00011 0.00138 -0.00465 -0.00327 2.93539 D30 -1.42406 0.00011 0.00205 -0.00033 0.00173 -1.42233 D31 -2.94600 0.00001 -0.00042 -0.00151 -0.00193 -2.94793 D32 -0.85465 0.00001 -0.00053 -0.00150 -0.00203 -0.85668 D33 1.26145 -0.00001 -0.00040 -0.00191 -0.00231 1.25914 D34 1.00475 -0.00004 0.00029 -0.00324 -0.00295 1.00180 D35 3.09610 -0.00004 0.00018 -0.00323 -0.00305 3.09305 D36 -1.07099 -0.00006 0.00031 -0.00364 -0.00333 -1.07432 D37 -1.02150 0.00003 0.00046 -0.00334 -0.00287 -1.02437 D38 1.06985 0.00003 0.00035 -0.00332 -0.00297 1.06688 D39 -3.09724 0.00001 0.00048 -0.00374 -0.00325 -3.10049 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.036646 0.001800 NO RMS Displacement 0.007945 0.001200 NO Predicted change in Energy=-8.173637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140348 -0.226635 -0.165218 2 6 0 -0.157555 -0.088742 1.323960 3 6 0 1.126825 0.499730 2.143248 4 1 0 0.978467 0.564486 3.222968 5 1 0 1.884606 -0.265937 1.943799 6 1 0 1.466781 1.454244 1.738054 7 6 0 -1.015304 0.953525 1.805860 8 6 0 -1.375197 2.195052 1.132940 9 6 0 -1.527142 3.444544 2.020462 10 1 0 -1.984272 4.248790 1.440043 11 1 0 -2.160463 3.248166 2.891034 12 1 0 -0.549438 3.789815 2.368227 13 1 0 -0.786901 2.369520 0.227367 14 1 0 -2.390750 1.902267 0.765214 15 1 0 -1.419849 0.821174 2.813382 16 1 0 -0.377082 -1.046307 1.805709 17 1 0 -0.757330 -0.541089 -0.706593 18 1 0 0.508136 0.702931 -0.609469 19 1 0 0.905970 -0.992973 -0.312821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524930 0.000000 3 C 2.613380 1.633145 0.000000 4 H 3.578843 2.307268 1.091787 0.000000 5 H 2.737140 2.141500 1.095563 1.773969 0.000000 6 H 2.864825 2.278321 1.091260 1.798635 1.782114 7 C 2.571664 1.433277 2.215508 2.476826 3.148904 8 C 3.137938 2.595160 3.186683 3.544953 4.164165 9 C 4.586423 3.852920 3.966175 4.002353 5.041188 10 H 5.207716 4.707925 4.922283 5.052795 5.966972 11 H 5.168041 4.195512 4.349637 4.143090 5.441393 12 H 4.798543 4.035749 3.699342 3.669853 4.749088 13 H 2.784588 2.764352 3.290754 3.917690 4.126587 14 H 3.435751 3.043595 4.029816 4.379707 4.936481 15 H 3.521957 2.153999 2.652914 2.446542 3.585723 16 H 2.196395 1.094169 2.183093 2.537871 2.396514 17 H 1.094438 2.165061 3.571405 4.435846 3.752348 18 H 1.093947 2.192724 2.828695 3.863670 3.058194 19 H 1.093270 2.151225 2.882570 3.864290 2.564886 6 7 8 9 10 6 H 0.000000 7 C 2.532995 0.000000 8 C 2.998633 1.457303 0.000000 9 C 3.606193 2.552098 1.540134 0.000000 10 H 4.450626 3.454199 2.164053 1.092093 0.000000 11 H 4.207662 2.784666 2.194673 1.094329 1.771347 12 H 3.149150 2.928793 2.179698 1.093645 1.769444 13 H 2.863388 2.132804 1.093889 2.217842 2.536915 14 H 4.003460 1.968478 1.119059 2.167968 2.475235 15 H 3.144796 1.093743 2.171041 2.742682 3.735396 16 H 3.107597 2.099204 3.457638 4.640744 5.545704 17 H 3.860612 2.934764 3.354416 4.890267 5.390397 18 H 2.644681 2.866615 2.968056 4.309911 4.794342 19 H 3.241831 3.459618 4.178211 5.572773 6.237156 11 12 13 14 15 11 H 0.000000 12 H 1.778233 0.000000 13 H 3.123110 2.580098 0.000000 14 H 2.526576 3.085923 1.754975 0.000000 15 H 2.538666 3.125477 3.079850 2.511255 0.000000 16 H 4.775027 4.871777 3.785101 3.719083 2.364373 17 H 5.410190 5.315493 3.056926 3.286984 3.832091 18 H 5.084601 4.417464 2.270448 3.425157 3.930270 19 H 6.136364 5.672855 3.803153 4.518068 4.298106 16 17 18 19 16 H 0.000000 17 H 2.590655 0.000000 18 H 3.110712 1.777196 0.000000 19 H 2.477345 1.768000 1.767021 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 1.820691 1.100637 0.309013 2 6 0 1.185121 -0.032536 -0.489348 3 6 0 1.151374 -1.424996 0.363343 4 1 0 0.754041 -2.279128 -0.188548 5 1 0 2.217835 -1.597171 0.545758 6 1 0 0.639143 -1.305627 1.319491 7 6 0 -0.230328 -0.067410 -0.711987 8 6 0 -1.269112 0.622665 0.041974 9 6 0 -2.596344 -0.132504 0.242443 10 1 0 -3.347501 0.552890 0.640772 11 1 0 -2.973771 -0.544594 -0.698453 12 1 0 -2.468871 -0.949938 0.957713 13 1 0 -0.887886 1.089029 0.955081 14 1 0 -1.454147 1.473553 -0.660911 15 1 0 -0.577934 -0.717489 -1.519974 16 1 0 1.742217 -0.278914 -1.398275 17 1 0 1.756747 2.041517 -0.246369 18 1 0 1.352903 1.240721 1.287926 19 1 0 2.878815 0.880021 0.473156 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6588752 2.0277467 1.7383910 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 247.1818492889 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= 3.22D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000760 0.000130 0.001711 Ang= -0.22 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) = -236.168891185 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000019367 -0.000015849 -0.000010817 2 6 -0.000265549 0.000111357 -0.000195085 3 6 0.000144895 0.000135637 0.000086928 4 1 0.000155010 0.000024572 0.000072342 5 1 -0.000085824 -0.000047603 0.000101324 6 1 -0.000085787 -0.000021439 -0.000017029 7 6 0.000412074 0.000035644 0.000064751 8 6 -0.000385620 -0.000213248 0.000090377 9 6 0.000128287 0.000051561 0.000013073 10 1 0.000015386 0.000021106 0.000028567 11 1 -0.000017955 -0.000031841 -0.000022743 12 1 -0.000010179 0.000048870 0.000024118 13 1 0.000009716 -0.000093301 -0.000074067 14 1 0.000086035 0.000094353 -0.000090560 15 1 -0.000087905 -0.000052492 -0.000038669 16 1 -0.000001945 -0.000058786 -0.000026746 17 1 -0.000027113 0.000002323 -0.000014120 18 1 -0.000006007 0.000011816 -0.000000495 19 1 0.000003113 -0.000002681 0.000008852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412074 RMS 0.000109706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260531 RMS 0.000062441 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 10 11 12 13 14 DE= -9.05D-06 DEPred=-8.17D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.5029D+00 1.0455D-01 Trust test= 1.11D+00 RLast= 3.49D-02 DXMaxT set to 8.94D-01 ITU= 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00167 0.00234 0.00236 0.00329 0.00859 Eigenvalues --- 0.02150 0.02460 0.03468 0.03834 0.04584 Eigenvalues --- 0.05154 0.05320 0.05395 0.05632 0.05648 Eigenvalues --- 0.06305 0.06923 0.08564 0.12531 0.13556 Eigenvalues --- 0.14975 0.15121 0.15734 0.15957 0.16042 Eigenvalues --- 0.16092 0.16136 0.16246 0.16442 0.16681 Eigenvalues --- 0.17246 0.20554 0.22036 0.25854 0.28257 Eigenvalues --- 0.29217 0.31072 0.34091 0.34493 0.34717 Eigenvalues --- 0.34788 0.34811 0.34813 0.34813 0.34814 Eigenvalues --- 0.34829 0.34852 0.34888 0.35018 0.35356 Eigenvalues --- 0.38159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-5.69746186D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58316 -0.32095 -0.06950 -0.21330 0.02060 Iteration 1 RMS(Cart)= 0.00790157 RMS(Int)= 0.00002443 Iteration 2 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88170 0.00002 -0.00048 0.00029 -0.00019 2.88151 R2 2.06819 0.00003 0.00008 0.00002 0.00010 2.06829 R3 2.06726 0.00001 -0.00017 0.00012 -0.00005 2.06721 R4 2.06598 0.00000 0.00006 -0.00001 0.00005 2.06603 R5 3.08620 0.00026 -0.00066 0.00116 0.00050 3.08670 R6 2.70850 -0.00019 -0.00019 -0.00055 -0.00074 2.70776 R7 2.06768 0.00004 -0.00160 0.00135 -0.00026 2.06742 R8 2.06318 0.00005 0.00011 0.00014 0.00025 2.06343 R9 2.07031 -0.00004 0.00013 -0.00014 -0.00001 2.07030 R10 2.06218 -0.00004 -0.00020 0.00002 -0.00018 2.06200 R11 2.75390 -0.00005 -0.00032 0.00018 -0.00013 2.75377 R12 2.06688 0.00000 -0.00023 0.00019 -0.00004 2.06684 R13 2.91043 0.00009 0.00097 0.00029 0.00125 2.91169 R14 2.06715 0.00005 -0.00012 -0.00007 -0.00019 2.06696 R15 2.11472 -0.00007 -0.00125 0.00041 -0.00084 2.11388 R16 2.06376 -0.00001 0.00003 -0.00004 -0.00001 2.06375 R17 2.06798 -0.00000 -0.00007 0.00005 -0.00002 2.06796 R18 2.06669 0.00001 -0.00017 0.00012 -0.00005 2.06664 A1 1.92710 0.00000 -0.00061 0.00019 -0.00042 1.92667 A2 1.96646 -0.00001 0.00079 -0.00053 0.00026 1.96672 A3 1.90926 -0.00001 0.00100 -0.00066 0.00033 1.90959 A4 1.89550 -0.00000 -0.00052 0.00035 -0.00018 1.89532 A5 1.88202 0.00001 -0.00016 0.00022 0.00006 1.88207 A6 1.88111 0.00001 -0.00053 0.00048 -0.00005 1.88106 A7 1.94857 0.00003 -0.00173 0.00156 -0.00018 1.94838 A8 2.10715 0.00001 -0.00102 0.00152 0.00047 2.10762 A9 1.97145 -0.00003 0.00086 -0.00091 -0.00005 1.97140 A10 1.61076 -0.00003 -0.00186 -0.00020 -0.00207 1.60869 A11 1.82581 0.00001 0.00205 -0.00116 0.00090 1.82671 A12 1.94798 0.00001 0.00148 -0.00085 0.00063 1.94860 A13 1.99393 0.00026 0.00014 0.00219 0.00234 1.99627 A14 1.77299 -0.00006 0.00057 -0.00100 -0.00043 1.77256 A15 1.95401 -0.00015 -0.00099 -0.00037 -0.00136 1.95265 A16 1.89176 -0.00010 -0.00058 -0.00095 -0.00153 1.89023 A17 1.93655 -0.00005 -0.00022 0.00005 -0.00017 1.93639 A18 1.90522 0.00010 0.00123 -0.00014 0.00109 1.90632 A19 2.22946 -0.00006 -0.00065 0.00102 0.00037 2.22983 A20 2.02982 0.00003 -0.00028 0.00005 -0.00023 2.02959 A21 2.02317 0.00004 0.00084 -0.00101 -0.00016 2.02301 A22 2.03693 -0.00007 -0.00295 0.00110 -0.00186 2.03507 A23 1.96636 -0.00007 0.00245 -0.00229 0.00016 1.96652 A24 1.72435 0.00011 0.00471 -0.00136 0.00334 1.72769 A25 1.98310 0.00009 -0.00006 -0.00026 -0.00032 1.98278 A26 1.88819 0.00002 -0.00240 0.00140 -0.00101 1.88718 A27 1.83149 -0.00007 -0.00131 0.00170 0.00037 1.83187 A28 1.90973 0.00005 -0.00098 0.00082 -0.00016 1.90957 A29 1.94975 -0.00008 -0.00028 -0.00036 -0.00063 1.94911 A30 1.92962 0.00008 0.00055 -0.00005 0.00050 1.93012 A31 1.88884 0.00000 0.00031 -0.00022 0.00010 1.88894 A32 1.88674 -0.00005 0.00058 -0.00045 0.00012 1.88686 A33 1.89765 -0.00000 -0.00015 0.00025 0.00009 1.89774 D1 -3.05817 0.00002 -0.00158 0.00077 -0.00080 -3.05897 D2 -1.19741 -0.00000 -0.00592 0.00255 -0.00336 -1.20077 D3 1.17305 0.00000 -0.00359 0.00179 -0.00180 1.17125 D4 -0.93540 0.00001 -0.00214 0.00098 -0.00115 -0.93656 D5 0.92535 -0.00001 -0.00648 0.00276 -0.00371 0.92164 D6 -2.98737 -0.00001 -0.00415 0.00200 -0.00215 -2.98952 D7 1.15652 0.00001 -0.00162 0.00079 -0.00082 1.15570 D8 3.01728 -0.00001 -0.00596 0.00258 -0.00338 3.01390 D9 -0.89544 -0.00001 -0.00363 0.00181 -0.00182 -0.89726 D10 -3.08619 0.00001 -0.00948 -0.00020 -0.00968 -3.09587 D11 -1.05366 -0.00003 -0.00976 -0.00094 -0.01069 -1.06435 D12 0.97708 -0.00001 -0.00844 -0.00181 -0.01024 0.96684 D13 1.02445 0.00001 -0.00679 -0.00230 -0.00909 1.01536 D14 3.05699 -0.00003 -0.00706 -0.00304 -0.01011 3.04688 D15 -1.19546 -0.00002 -0.00574 -0.00391 -0.00966 -1.20511 D16 -0.94842 0.00000 -0.00810 -0.00117 -0.00926 -0.95769 D17 1.08411 -0.00004 -0.00837 -0.00191 -0.01028 1.07383 D18 3.11485 -0.00002 -0.00705 -0.00277 -0.00983 3.10502 D19 -0.35057 0.00002 -0.00622 0.00346 -0.00276 -0.35334 D20 2.83418 -0.00003 -0.00382 0.00164 -0.00218 2.83200 D21 1.69059 0.00004 -0.00999 0.00574 -0.00425 1.68635 D22 -1.40784 -0.00001 -0.00758 0.00391 -0.00366 -1.41150 D23 -2.73030 0.00004 -0.00829 0.00425 -0.00404 -2.73435 D24 0.45445 -0.00001 -0.00589 0.00243 -0.00346 0.45099 D25 -2.50406 0.00003 0.00916 0.00275 0.01190 -2.49216 D26 -0.16318 0.00001 0.00862 0.00099 0.00961 -0.15357 D27 1.76229 -0.00003 0.01026 0.00149 0.01176 1.77405 D28 0.59450 0.00008 0.00674 0.00458 0.01132 0.60582 D29 2.93539 0.00006 0.00620 0.00283 0.00902 2.94442 D30 -1.42233 0.00001 0.00785 0.00333 0.01118 -1.41115 D31 -2.94793 -0.00006 -0.00209 -0.00213 -0.00423 -2.95216 D32 -0.85668 -0.00008 -0.00252 -0.00209 -0.00462 -0.86130 D33 1.25914 -0.00008 -0.00252 -0.00205 -0.00458 1.25456 D34 1.00180 0.00003 -0.00264 0.00053 -0.00211 0.99969 D35 3.09305 0.00001 -0.00308 0.00058 -0.00250 3.09055 D36 -1.07432 0.00001 -0.00308 0.00061 -0.00247 -1.07679 D37 -1.02437 0.00005 0.00058 -0.00232 -0.00174 -1.02611 D38 1.06688 0.00003 0.00015 -0.00228 -0.00213 1.06475 D39 -3.10049 0.00004 0.00014 -0.00224 -0.00209 -3.10258 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.029669 0.001800 NO RMS Displacement 0.007904 0.001200 NO Predicted change in Energy=-2.795869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142695 -0.226833 -0.166075 2 6 0 -0.158283 -0.089731 1.322453 3 6 0 1.122154 0.505710 2.143401 4 1 0 0.970780 0.580186 3.222211 5 1 0 1.880380 -0.262199 1.954583 6 1 0 1.463243 1.456524 1.730789 7 6 0 -1.019244 0.949843 1.803282 8 6 0 -1.379087 2.192224 1.132070 9 6 0 -1.519858 3.441768 2.022509 10 1 0 -1.974010 4.249725 1.444923 11 1 0 -2.151598 3.247481 2.894686 12 1 0 -0.538988 3.780449 2.367752 13 1 0 -0.794818 2.365258 0.223739 14 1 0 -2.398100 1.906390 0.769839 15 1 0 -1.426579 0.814820 2.809302 16 1 0 -0.374701 -1.047949 1.804004 17 1 0 -0.752582 -0.546878 -0.708255 18 1 0 0.505432 0.704514 -0.610684 19 1 0 0.913012 -0.988744 -0.312362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524829 0.000000 3 C 2.613358 1.633409 0.000000 4 H 3.580152 2.309254 1.091921 0.000000 5 H 2.741895 2.141374 1.095556 1.773095 0.000000 6 H 2.859306 2.277497 1.091163 1.798563 1.782721 7 C 2.571583 1.432886 2.213260 2.471882 3.146387 8 C 3.138923 2.594981 3.181718 3.534011 4.162313 9 C 4.583952 3.849084 3.951617 3.978846 5.028479 10 H 5.207238 4.705607 4.908335 5.029518 5.955966 11 H 5.167485 4.193114 4.335803 4.119585 5.427568 12 H 4.789915 4.026894 3.678809 3.640217 4.729382 13 H 2.783850 2.763932 3.289042 3.910837 4.129895 14 H 3.447059 3.050682 4.029983 4.372905 4.940829 15 H 3.521439 2.153487 2.652360 2.443947 3.581409 16 H 2.196166 1.094034 2.183946 2.544101 2.392795 17 H 1.094490 2.164706 3.571347 4.437208 3.755561 18 H 1.093920 2.192797 2.829284 3.863041 3.066856 19 H 1.093296 2.151399 2.882343 3.867568 2.569573 6 7 8 9 10 6 H 0.000000 7 C 2.534703 0.000000 8 C 2.996425 1.457232 0.000000 9 C 3.595162 2.551150 1.540798 0.000000 10 H 4.438288 3.453871 2.164514 1.092087 0.000000 11 H 4.198721 2.784336 2.194802 1.094319 1.771395 12 H 3.132935 2.926022 2.180628 1.093620 1.769498 13 H 2.862837 2.132773 1.093790 2.218136 2.536336 14 H 4.004469 1.970846 1.118615 2.167458 2.475239 15 H 3.150563 1.093723 2.170854 2.743829 3.736279 16 H 3.107375 2.099192 3.458180 4.638608 5.545456 17 H 3.856479 2.935831 3.358866 4.894392 5.397727 18 H 2.639207 2.865668 2.966797 4.304423 4.789747 19 H 3.233660 3.459433 4.178356 5.567757 6.234140 11 12 13 14 15 11 H 0.000000 12 H 1.778264 0.000000 13 H 3.122999 2.581667 0.000000 14 H 2.524730 3.085729 1.754793 0.000000 15 H 2.539839 3.126937 3.080278 2.508942 0.000000 16 H 4.774691 4.863972 3.784669 3.727166 2.363680 17 H 5.416234 5.313492 3.057929 3.303183 3.831671 18 H 5.080758 4.407184 2.268255 3.432324 3.929521 19 H 6.133726 5.660081 3.801765 4.529506 4.297827 16 17 18 19 16 H 0.000000 17 H 2.589462 0.000000 18 H 3.110703 1.777104 0.000000 19 H 2.478046 1.768101 1.766986 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 1.824524 1.094927 0.313032 2 6 0 1.185599 -0.033343 -0.489392 3 6 0 1.140418 -1.426835 0.361587 4 1 0 0.731807 -2.277400 -0.187838 5 1 0 2.205879 -1.610982 0.538017 6 1 0 0.633912 -1.301780 1.319945 7 6 0 -0.229064 -0.061861 -0.715391 8 6 0 -1.267376 0.627920 0.039351 9 6 0 -2.591460 -0.132704 0.245041 10 1 0 -3.343288 0.549653 0.647284 11 1 0 -2.971130 -0.544754 -0.694958 12 1 0 -2.458246 -0.950638 0.958653 13 1 0 -0.885276 1.096484 0.950846 14 1 0 -1.459265 1.477006 -0.663167 15 1 0 -0.576992 -0.707004 -1.527158 16 1 0 1.744323 -0.280991 -1.396810 17 1 0 1.768818 2.036587 -0.242018 18 1 0 1.353079 1.237375 1.289817 19 1 0 2.880534 0.867811 0.482017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6538767 2.0317943 1.7421843 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 247.2518330612 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= 3.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000945 0.000093 0.001152 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) = -236.168894786 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.000043183 -0.000058421 -0.000090350 2 6 -0.000265776 0.000034488 -0.000300343 3 6 0.000234341 0.000144995 0.000159647 4 1 0.000073989 0.000016161 0.000028272 5 1 -0.000068584 -0.000035004 0.000042219 6 1 -0.000059792 -0.000010098 -0.000021931 7 6 0.000232649 -0.000103985 0.000160014 8 6 -0.000318934 0.000129515 0.000010194 9 6 0.000053204 -0.000032030 -0.000014567 10 1 0.000006753 0.000003771 0.000011934 11 1 -0.000014149 0.000001150 -0.000006527 12 1 0.000006308 0.000023942 0.000000110 13 1 0.000104350 -0.000046802 -0.000024374 14 1 0.000031769 0.000000074 -0.000019035 15 1 -0.000039964 0.000002500 -0.000012485 16 1 -0.000006870 -0.000087364 0.000026377 17 1 0.000005842 -0.000001516 0.000010006 18 1 -0.000003128 0.000019413 0.000015600 19 1 -0.000015191 -0.000000788 0.000025238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318934 RMS 0.000097007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287088 RMS 0.000046874 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 10 11 12 13 14 15 DE= -3.60D-06 DEPred=-2.80D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 1.5029D+00 1.2848D-01 Trust test= 1.29D+00 RLast= 4.28D-02 DXMaxT set to 8.94D-01 ITU= 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00117 0.00231 0.00237 0.00345 0.00857 Eigenvalues --- 0.02172 0.02465 0.03361 0.03822 0.04647 Eigenvalues --- 0.05140 0.05317 0.05397 0.05644 0.05649 Eigenvalues --- 0.06275 0.06964 0.08785 0.12630 0.13094 Eigenvalues --- 0.14588 0.15131 0.15743 0.15959 0.16038 Eigenvalues --- 0.16083 0.16149 0.16317 0.16436 0.16687 Eigenvalues --- 0.17129 0.21015 0.22194 0.25964 0.28122 Eigenvalues --- 0.29336 0.31058 0.34057 0.34439 0.34706 Eigenvalues --- 0.34779 0.34810 0.34813 0.34814 0.34816 Eigenvalues --- 0.34838 0.34861 0.34886 0.34941 0.35291 Eigenvalues --- 0.41257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-2.45365759D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42154 -0.06554 -0.27415 -0.04980 -0.04350 RFO-DIIS coefs: 0.01145 Iteration 1 RMS(Cart)= 0.00469151 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88151 0.00005 -0.00011 0.00014 0.00003 2.88154 R2 2.06829 -0.00001 0.00010 -0.00007 0.00003 2.06832 R3 2.06721 0.00001 -0.00011 0.00009 -0.00002 2.06719 R4 2.06603 -0.00001 0.00007 -0.00007 0.00001 2.06604 R5 3.08670 0.00029 -0.00035 0.00132 0.00097 3.08767 R6 2.70776 -0.00002 -0.00067 0.00012 -0.00055 2.70721 R7 2.06742 0.00009 -0.00071 0.00059 -0.00013 2.06730 R8 2.06343 0.00002 0.00020 -0.00003 0.00017 2.06360 R9 2.07030 -0.00003 0.00004 -0.00009 -0.00005 2.07026 R10 2.06200 -0.00002 -0.00018 0.00002 -0.00015 2.06184 R11 2.75377 0.00012 -0.00027 0.00058 0.00031 2.75407 R12 2.06684 0.00000 -0.00008 0.00006 -0.00002 2.06681 R13 2.91169 -0.00001 0.00094 -0.00037 0.00058 2.91226 R14 2.06696 0.00007 -0.00029 0.00026 -0.00004 2.06693 R15 2.11388 -0.00002 -0.00093 0.00038 -0.00055 2.11332 R16 2.06375 -0.00001 0.00002 -0.00003 -0.00001 2.06373 R17 2.06796 0.00000 -0.00003 0.00003 -0.00000 2.06796 R18 2.06664 0.00001 -0.00009 0.00008 -0.00001 2.06663 A1 1.92667 0.00000 -0.00053 0.00017 -0.00036 1.92632 A2 1.96672 -0.00003 0.00058 -0.00042 0.00016 1.96688 A3 1.90959 -0.00003 0.00058 -0.00049 0.00009 1.90968 A4 1.89532 0.00001 -0.00029 0.00026 -0.00003 1.89529 A5 1.88207 0.00001 -0.00003 0.00010 0.00007 1.88214 A6 1.88106 0.00003 -0.00033 0.00040 0.00007 1.88113 A7 1.94838 -0.00000 -0.00075 0.00030 -0.00045 1.94793 A8 2.10762 0.00007 -0.00017 0.00073 0.00055 2.10817 A9 1.97140 -0.00003 0.00022 -0.00021 0.00001 1.97141 A10 1.60869 -0.00005 -0.00142 -0.00022 -0.00164 1.60705 A11 1.82671 0.00002 0.00118 -0.00053 0.00065 1.82736 A12 1.94860 -0.00002 0.00078 -0.00022 0.00056 1.94916 A13 1.99627 0.00014 0.00099 0.00066 0.00165 1.99792 A14 1.77256 -0.00007 0.00022 -0.00077 -0.00054 1.77202 A15 1.95265 -0.00010 -0.00141 0.00011 -0.00130 1.95135 A16 1.89023 -0.00004 -0.00078 -0.00016 -0.00094 1.88929 A17 1.93639 -0.00001 -0.00021 0.00017 -0.00003 1.93635 A18 1.90632 0.00007 0.00129 -0.00013 0.00115 1.90747 A19 2.22983 -0.00003 0.00000 -0.00004 -0.00003 2.22979 A20 2.02959 0.00004 -0.00037 0.00038 0.00001 2.02961 A21 2.02301 -0.00001 0.00031 -0.00030 0.00001 2.02302 A22 2.03507 0.00003 -0.00219 0.00096 -0.00123 2.03384 A23 1.96652 -0.00008 0.00100 -0.00128 -0.00028 1.96624 A24 1.72769 0.00001 0.00362 -0.00143 0.00219 1.72988 A25 1.98278 0.00003 -0.00021 -0.00006 -0.00027 1.98251 A26 1.88718 0.00002 -0.00134 0.00106 -0.00028 1.88690 A27 1.83187 0.00000 -0.00033 0.00075 0.00042 1.83229 A28 1.90957 0.00001 -0.00034 0.00018 -0.00015 1.90941 A29 1.94911 -0.00001 -0.00053 0.00017 -0.00036 1.94875 A30 1.93012 0.00002 0.00038 -0.00005 0.00033 1.93045 A31 1.88894 -0.00001 0.00019 -0.00017 0.00003 1.88896 A32 1.88686 -0.00002 0.00031 -0.00027 0.00004 1.88690 A33 1.89774 0.00000 0.00000 0.00013 0.00013 1.89787 D1 -3.05897 0.00001 0.00034 -0.00036 -0.00002 -3.05899 D2 -1.20077 -0.00002 -0.00218 0.00001 -0.00217 -1.20295 D3 1.17125 0.00000 -0.00080 0.00025 -0.00055 1.17071 D4 -0.93656 0.00001 -0.00002 -0.00019 -0.00021 -0.93676 D5 0.92164 -0.00001 -0.00253 0.00017 -0.00236 0.91928 D6 -2.98952 0.00001 -0.00115 0.00042 -0.00073 -2.99025 D7 1.15570 0.00001 0.00033 -0.00029 0.00005 1.15575 D8 3.01390 -0.00001 -0.00218 0.00008 -0.00210 3.01179 D9 -0.89726 0.00001 -0.00080 0.00033 -0.00048 -0.89774 D10 -3.09587 0.00003 -0.00863 0.00031 -0.00831 -3.10418 D11 -1.06435 0.00001 -0.00897 -0.00005 -0.00901 -1.07336 D12 0.96684 0.00001 -0.00795 -0.00058 -0.00853 0.95832 D13 1.01536 -0.00002 -0.00745 -0.00049 -0.00795 1.00741 D14 3.04688 -0.00004 -0.00779 -0.00085 -0.00865 3.03823 D15 -1.20511 -0.00004 -0.00678 -0.00139 -0.00817 -1.21328 D16 -0.95769 0.00000 -0.00803 -0.00011 -0.00814 -0.96583 D17 1.07383 -0.00002 -0.00837 -0.00047 -0.00884 1.06500 D18 3.10502 -0.00001 -0.00735 -0.00100 -0.00835 3.09667 D19 -0.35334 0.00002 -0.00241 0.00027 -0.00213 -0.35547 D20 2.83200 -0.00001 -0.00109 -0.00079 -0.00188 2.83012 D21 1.68635 0.00001 -0.00436 0.00074 -0.00362 1.68273 D22 -1.41150 -0.00002 -0.00304 -0.00033 -0.00336 -1.41486 D23 -2.73435 0.00001 -0.00355 0.00003 -0.00352 -2.73787 D24 0.45099 -0.00002 -0.00223 -0.00104 -0.00327 0.44773 D25 -2.49216 0.00000 0.00450 -0.00038 0.00412 -2.48805 D26 -0.15357 -0.00002 0.00295 -0.00086 0.00209 -0.15148 D27 1.77405 -0.00004 0.00472 -0.00114 0.00358 1.77763 D28 0.60582 0.00003 0.00317 0.00070 0.00386 0.60969 D29 2.94442 0.00001 0.00162 0.00022 0.00184 2.94625 D30 -1.41115 -0.00001 0.00339 -0.00006 0.00333 -1.40782 D31 -2.95216 -0.00004 -0.00349 0.00060 -0.00289 -2.95505 D32 -0.86130 -0.00004 -0.00381 0.00062 -0.00319 -0.86448 D33 1.25456 -0.00003 -0.00390 0.00086 -0.00304 1.25151 D34 0.99969 0.00003 -0.00246 0.00162 -0.00084 0.99885 D35 3.09055 0.00003 -0.00277 0.00163 -0.00114 3.08941 D36 -1.07679 0.00004 -0.00286 0.00187 -0.00099 -1.07778 D37 -1.02611 0.00000 -0.00106 0.00004 -0.00102 -1.02713 D38 1.06475 -0.00000 -0.00138 0.00006 -0.00132 1.06344 D39 -3.10258 0.00001 -0.00147 0.00030 -0.00117 -3.10375 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.024247 0.001800 NO RMS Displacement 0.004693 0.001200 NO Predicted change in Energy=-1.130964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143227 -0.227761 -0.166677 2 6 0 -0.158948 -0.090491 1.321610 3 6 0 1.120010 0.509715 2.142416 4 1 0 0.966993 0.593017 3.220438 5 1 0 1.877288 -0.261103 1.961967 6 1 0 1.462607 1.456808 1.722773 7 6 0 -1.020991 0.947925 1.802137 8 6 0 -1.379946 2.191258 1.131860 9 6 0 -1.516922 3.439912 2.024665 10 1 0 -1.967999 4.250364 1.448176 11 1 0 -2.150081 3.245933 2.895879 12 1 0 -0.535252 3.774774 2.371336 13 1 0 -0.795277 2.364424 0.223835 14 1 0 -2.399735 1.909264 0.769702 15 1 0 -1.430029 0.811497 2.807263 16 1 0 -0.373171 -1.048893 1.803625 17 1 0 -0.750988 -0.550988 -0.708753 18 1 0 0.503140 0.704335 -0.611977 19 1 0 0.915922 -0.987430 -0.312107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524844 0.000000 3 C 2.613405 1.633923 0.000000 4 H 3.581175 2.310947 1.092010 0.000000 5 H 2.745761 2.141360 1.095532 1.772543 0.000000 6 H 2.854568 2.276951 1.091081 1.798547 1.783365 7 C 2.571744 1.432596 2.211719 2.467715 3.144410 8 C 3.139731 2.594844 3.177828 3.524863 4.160856 9 C 4.583656 3.847353 3.943772 3.962893 5.022161 10 H 5.207555 4.704434 4.900023 5.013110 5.950087 11 H 5.167694 4.192213 4.329906 4.106026 5.421364 12 H 4.787707 4.022910 3.667821 3.619571 4.719771 13 H 2.784370 2.763446 3.284696 3.901681 4.130024 14 H 3.451136 3.053644 4.028857 4.367318 4.942156 15 H 3.521294 2.153229 2.652508 2.442163 3.578176 16 H 2.196136 1.093967 2.184864 2.549366 2.389613 17 H 1.094505 2.164472 3.571398 4.438326 3.758272 18 H 1.093907 2.192913 2.829327 3.861989 3.073360 19 H 1.093299 2.151483 2.882322 3.870310 2.573556 6 7 8 9 10 6 H 0.000000 7 C 2.536438 0.000000 8 C 2.994780 1.457394 0.000000 9 C 3.591857 2.550581 1.541104 0.000000 10 H 4.432654 3.453725 2.164666 1.092081 0.000000 11 H 4.198650 2.784233 2.194815 1.094318 1.771407 12 H 3.128106 2.924211 2.181132 1.093614 1.769512 13 H 2.858081 2.132710 1.093771 2.218206 2.535953 14 H 4.003842 1.972569 1.118323 2.167296 2.475373 15 H 3.155930 1.093711 2.170996 2.743825 3.736621 16 H 3.107275 2.099275 3.458821 4.637499 5.545443 17 H 3.852734 2.936700 3.362046 4.897500 5.402447 18 H 2.633980 2.865355 2.966129 4.303013 4.788014 19 H 3.227058 3.459373 4.178530 5.566022 6.232983 11 12 13 14 15 11 H 0.000000 12 H 1.778339 0.000000 13 H 3.122879 2.582337 0.000000 14 H 2.523815 3.085718 1.754829 0.000000 15 H 2.540237 3.125967 3.080356 2.509398 0.000000 16 H 4.774511 4.859664 3.784791 3.731843 2.363322 17 H 5.419173 5.314669 3.061259 3.310141 3.831427 18 H 5.079799 4.405226 2.267237 3.433303 3.929355 19 H 6.132937 5.655561 3.801364 4.533732 4.297685 16 17 18 19 16 H 0.000000 17 H 2.588956 0.000000 18 H 3.110766 1.777087 0.000000 19 H 2.478278 1.768162 1.767026 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 1.827481 1.091403 0.314607 2 6 0 1.185856 -0.033912 -0.489840 3 6 0 1.133697 -1.427802 0.361075 4 1 0 0.715664 -2.275920 -0.185212 5 1 0 2.198657 -1.620527 0.531097 6 1 0 0.633090 -1.297662 1.321760 7 6 0 -0.228393 -0.058815 -0.717020 8 6 0 -1.266018 0.630475 0.039426 9 6 0 -2.589335 -0.132053 0.245298 10 1 0 -3.340720 0.548422 0.651519 11 1 0 -2.970524 -0.540698 -0.695572 12 1 0 -2.454283 -0.952558 0.955596 13 1 0 -0.883016 1.096728 0.951705 14 1 0 -1.460073 1.480920 -0.660383 15 1 0 -0.576983 -0.700590 -1.531154 16 1 0 1.745225 -0.282871 -1.396422 17 1 0 1.776490 2.033413 -0.240332 18 1 0 1.354486 1.235410 1.290399 19 1 0 2.882255 0.860164 0.485730 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6532475 2.0336402 1.7441114 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 247.2879124959 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= 3.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000639 0.000025 0.000811 Ang= -0.12 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) = -236.168896166 A.U. after 8 cycles NFock= 8 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 0.000044543 -0.000074162 -0.000080843 2 6 -0.000203791 0.000013160 -0.000355624 3 6 0.000205959 0.000120349 0.000181222 4 1 0.000038295 0.000008310 0.000008887 5 1 -0.000044063 -0.000019637 0.000013909 6 1 -0.000036887 -0.000006967 -0.000020861 7 6 0.000123235 -0.000142716 0.000156168 8 6 -0.000228246 0.000273330 0.000061272 9 6 0.000023635 -0.000080816 -0.000059547 10 1 0.000000217 0.000006368 0.000010233 11 1 -0.000007198 0.000020094 0.000002565 12 1 0.000007785 0.000014656 -0.000006606 13 1 0.000106826 -0.000031245 -0.000019589 14 1 0.000009317 -0.000053260 -0.000000458 15 1 -0.000016740 0.000021057 -0.000003228 16 1 -0.000014206 -0.000080453 0.000049427 17 1 0.000018616 -0.000005637 0.000014339 18 1 -0.000008823 0.000016550 0.000022478 19 1 -0.000018475 0.000001018 0.000026255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355624 RMS 0.000094405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256398 RMS 0.000045781 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 10 11 12 13 14 15 16 DE= -1.38D-06 DEPred=-1.13D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.5029D+00 8.6518D-02 Trust test= 1.22D+00 RLast= 2.88D-02 DXMaxT set to 8.94D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00094 0.00228 0.00239 0.00351 0.00884 Eigenvalues --- 0.02150 0.02459 0.03177 0.03791 0.04581 Eigenvalues --- 0.05125 0.05309 0.05402 0.05644 0.05663 Eigenvalues --- 0.06279 0.07111 0.08816 0.11544 0.13063 Eigenvalues --- 0.14390 0.15206 0.15746 0.15937 0.16030 Eigenvalues --- 0.16080 0.16147 0.16263 0.16565 0.16817 Eigenvalues --- 0.17073 0.21351 0.21941 0.25102 0.27854 Eigenvalues --- 0.29152 0.31246 0.33996 0.34216 0.34705 Eigenvalues --- 0.34775 0.34809 0.34813 0.34814 0.34818 Eigenvalues --- 0.34838 0.34855 0.34886 0.34924 0.35291 Eigenvalues --- 0.43536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-1.74023435D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90141 -1.00406 0.19064 -0.06440 -0.01818 RFO-DIIS coefs: -0.00408 -0.00133 Iteration 1 RMS(Cart)= 0.00371492 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88154 0.00003 0.00005 -0.00001 0.00003 2.88157 R2 2.06832 -0.00002 0.00003 -0.00004 -0.00001 2.06831 R3 2.06719 0.00000 -0.00003 0.00001 -0.00002 2.06716 R4 2.06604 -0.00002 0.00002 -0.00004 -0.00002 2.06601 R5 3.08767 0.00026 0.00057 0.00126 0.00183 3.08950 R6 2.70721 0.00006 -0.00048 -0.00017 -0.00065 2.70657 R7 2.06730 0.00009 -0.00018 0.00022 0.00003 2.06733 R8 2.06360 0.00000 0.00015 -0.00003 0.00013 2.06372 R9 2.07026 -0.00002 -0.00002 -0.00005 -0.00007 2.07018 R10 2.06184 -0.00001 -0.00014 -0.00003 -0.00017 2.06168 R11 2.75407 0.00015 0.00025 0.00034 0.00059 2.75467 R12 2.06681 0.00000 -0.00002 0.00001 -0.00001 2.06680 R13 2.91226 -0.00006 0.00052 -0.00050 0.00003 2.91229 R14 2.06693 0.00007 -0.00006 0.00011 0.00005 2.06698 R15 2.11332 0.00000 -0.00057 0.00028 -0.00029 2.11304 R16 2.06373 -0.00000 -0.00000 0.00001 0.00001 2.06374 R17 2.06796 0.00000 -0.00001 0.00002 0.00001 2.06797 R18 2.06663 0.00001 -0.00002 0.00003 0.00001 2.06664 A1 1.92632 0.00001 -0.00037 0.00003 -0.00033 1.92598 A2 1.96688 -0.00003 0.00022 -0.00018 0.00004 1.96692 A3 1.90968 -0.00003 0.00015 -0.00022 -0.00007 1.90961 A4 1.89529 0.00002 -0.00005 0.00011 0.00006 1.89535 A5 1.88214 0.00001 0.00004 0.00005 0.00009 1.88224 A6 1.88113 0.00003 0.00000 0.00023 0.00023 1.88136 A7 1.94793 0.00001 -0.00048 0.00009 -0.00039 1.94754 A8 2.10817 0.00010 0.00040 0.00073 0.00113 2.10930 A9 1.97141 -0.00003 0.00004 0.00001 0.00004 1.97146 A10 1.60705 -0.00007 -0.00130 -0.00074 -0.00205 1.60500 A11 1.82736 0.00001 0.00065 -0.00043 0.00022 1.82757 A12 1.94916 -0.00003 0.00045 0.00002 0.00048 1.94964 A13 1.99792 0.00008 0.00129 0.00028 0.00157 1.99949 A14 1.77202 -0.00005 -0.00029 -0.00055 -0.00084 1.77118 A15 1.95135 -0.00007 -0.00125 -0.00023 -0.00147 1.94988 A16 1.88929 -0.00001 -0.00075 0.00005 -0.00070 1.88859 A17 1.93635 0.00000 -0.00006 0.00019 0.00013 1.93648 A18 1.90747 0.00005 0.00110 0.00020 0.00130 1.90876 A19 2.22979 -0.00001 -0.00003 -0.00011 -0.00014 2.22965 A20 2.02961 0.00003 -0.00007 0.00020 0.00013 2.02974 A21 2.02302 -0.00002 0.00008 -0.00006 0.00002 2.02304 A22 2.03384 0.00010 -0.00126 0.00080 -0.00046 2.03338 A23 1.96624 -0.00009 -0.00013 -0.00050 -0.00064 1.96560 A24 1.72988 -0.00005 0.00229 -0.00133 0.00095 1.73084 A25 1.98251 -0.00001 -0.00028 0.00009 -0.00019 1.98232 A26 1.88690 0.00003 -0.00035 0.00072 0.00036 1.88726 A27 1.83229 0.00002 0.00028 0.00004 0.00032 1.83261 A28 1.90941 0.00001 -0.00019 0.00019 0.00000 1.90942 A29 1.94875 0.00003 -0.00033 0.00022 -0.00012 1.94863 A30 1.93045 0.00000 0.00028 -0.00006 0.00022 1.93067 A31 1.88896 -0.00002 0.00005 -0.00014 -0.00009 1.88887 A32 1.88690 -0.00001 0.00009 -0.00019 -0.00011 1.88679 A33 1.89787 -0.00001 0.00011 -0.00002 0.00009 1.89796 D1 -3.05899 0.00000 0.00007 -0.00048 -0.00041 -3.05940 D2 -1.20295 -0.00002 -0.00176 -0.00095 -0.00270 -1.20565 D3 1.17071 0.00000 -0.00045 0.00001 -0.00045 1.17026 D4 -0.93676 0.00001 -0.00011 -0.00043 -0.00055 -0.93731 D5 0.91928 -0.00002 -0.00193 -0.00090 -0.00284 0.91644 D6 -2.99025 0.00001 -0.00063 0.00005 -0.00058 -2.99083 D7 1.15575 0.00001 0.00014 -0.00042 -0.00028 1.15547 D8 3.01179 -0.00002 -0.00168 -0.00089 -0.00257 3.00922 D9 -0.89774 0.00001 -0.00038 0.00007 -0.00031 -0.89805 D10 -3.10418 0.00004 -0.00759 0.00006 -0.00753 -3.11171 D11 -1.07336 0.00003 -0.00808 -0.00008 -0.00816 -1.08152 D12 0.95832 0.00003 -0.00750 -0.00025 -0.00775 0.95057 D13 1.00741 -0.00004 -0.00722 -0.00042 -0.00764 0.99977 D14 3.03823 -0.00005 -0.00771 -0.00056 -0.00827 3.02996 D15 -1.21328 -0.00005 -0.00713 -0.00073 -0.00786 -1.22114 D16 -0.96583 0.00001 -0.00740 -0.00016 -0.00756 -0.97339 D17 1.06500 0.00000 -0.00789 -0.00030 -0.00819 1.05681 D18 3.09667 -0.00000 -0.00731 -0.00046 -0.00778 3.08889 D19 -0.35547 0.00002 -0.00188 0.00135 -0.00053 -0.35600 D20 2.83012 0.00000 -0.00131 0.00032 -0.00099 2.82913 D21 1.68273 0.00001 -0.00322 0.00120 -0.00202 1.68071 D22 -1.41486 0.00000 -0.00266 0.00017 -0.00249 -1.41735 D23 -2.73787 -0.00001 -0.00300 0.00041 -0.00258 -2.74045 D24 0.44773 -0.00002 -0.00243 -0.00061 -0.00305 0.44468 D25 -2.48805 -0.00000 0.00204 -0.00081 0.00122 -2.48682 D26 -0.15148 -0.00001 0.00012 -0.00037 -0.00026 -0.15174 D27 1.77763 -0.00004 0.00154 -0.00116 0.00038 1.77802 D28 0.60969 0.00001 0.00147 0.00022 0.00169 0.61138 D29 2.94625 0.00000 -0.00045 0.00066 0.00021 2.94646 D30 -1.40782 -0.00002 0.00098 -0.00013 0.00085 -1.40697 D31 -2.95505 -0.00002 -0.00275 0.00109 -0.00166 -2.95670 D32 -0.86448 -0.00002 -0.00302 0.00117 -0.00185 -0.86633 D33 1.25151 -0.00001 -0.00291 0.00125 -0.00166 1.24985 D34 0.99885 0.00003 -0.00087 0.00091 0.00004 0.99889 D35 3.08941 0.00003 -0.00114 0.00099 -0.00015 3.08926 D36 -1.07778 0.00004 -0.00103 0.00107 0.00003 -1.07774 D37 -1.02713 -0.00001 -0.00083 0.00034 -0.00048 -1.02761 D38 1.06344 -0.00001 -0.00110 0.00042 -0.00067 1.06276 D39 -3.10375 -0.00000 -0.00099 0.00050 -0.00049 -3.10424 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.020689 0.001800 NO RMS Displacement 0.003715 0.001200 NO Predicted change in Energy=-8.685767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143473 -0.228678 -0.167551 2 6 0 -0.159813 -0.091154 1.320503 3 6 0 1.118522 0.512625 2.141593 4 1 0 0.964044 0.603965 3.218823 5 1 0 1.874145 -0.261453 1.968557 6 1 0 1.462967 1.456054 1.715489 7 6 0 -1.021667 0.946666 1.801631 8 6 0 -1.380042 2.190996 1.132215 9 6 0 -1.515367 3.438796 2.026491 10 1 0 -1.964539 4.250799 1.450691 11 1 0 -2.149684 3.244825 2.896871 12 1 0 -0.533430 3.771599 2.374410 13 1 0 -0.794326 2.364416 0.224878 14 1 0 -2.399851 1.910755 0.769228 15 1 0 -1.431614 0.809159 2.806232 16 1 0 -0.372327 -1.049706 1.803017 17 1 0 -0.749834 -0.554516 -0.709548 18 1 0 0.501149 0.704020 -0.613364 19 1 0 0.918043 -0.986605 -0.312001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524861 0.000000 3 C 2.613886 1.634894 0.000000 4 H 3.582479 2.312977 1.092076 0.000000 5 H 2.749410 2.141486 1.095493 1.772117 0.000000 6 H 2.850478 2.276682 1.090992 1.798608 1.784080 7 C 2.572288 1.432253 2.210063 2.463519 3.142157 8 C 3.140910 2.594729 3.174681 3.516723 4.159773 9 C 4.584314 3.846620 3.938667 3.950367 5.018365 10 H 5.208468 4.703885 4.894543 5.000228 5.946771 11 H 5.168605 4.192049 4.326261 4.095497 5.417283 12 H 4.787691 4.021339 3.661156 3.604077 4.714514 13 H 2.785248 2.762756 3.280535 3.892911 4.129932 14 H 3.453003 3.054392 4.027047 4.361652 4.942056 15 H 3.521561 2.153005 2.651957 2.439573 3.574347 16 H 2.196196 1.093986 2.185897 2.554413 2.386501 17 H 1.094500 2.164241 3.571912 4.439770 3.760771 18 H 1.093895 2.192946 2.829765 3.861339 3.079541 19 H 1.093287 2.151436 2.882362 3.872821 2.576998 6 7 8 9 10 6 H 0.000000 7 C 2.537776 0.000000 8 C 2.993835 1.457706 0.000000 9 C 3.591443 2.550492 1.541118 0.000000 10 H 4.430408 3.453904 2.164682 1.092085 0.000000 11 H 4.200787 2.784511 2.194747 1.094324 1.771355 12 H 3.127543 2.923473 2.181309 1.093621 1.769452 13 H 2.853491 2.132568 1.093799 2.218107 2.535834 14 H 4.002940 1.973503 1.118170 2.167471 2.475822 15 H 3.160189 1.093704 2.171283 2.744085 3.737163 16 H 3.107218 2.099321 3.459424 4.637147 5.545685 17 H 3.849635 2.938275 3.365574 4.900866 5.406773 18 H 2.629488 2.865318 2.965977 4.302809 4.787439 19 H 3.220907 3.459401 4.179008 5.565447 6.232717 11 12 13 14 15 11 H 0.000000 12 H 1.778408 0.000000 13 H 3.122765 2.582386 0.000000 14 H 2.523726 3.085916 1.754946 0.000000 15 H 2.540927 3.125581 3.080316 2.510056 0.000000 16 H 4.774778 4.857718 3.784816 3.734153 2.363029 17 H 5.422253 5.317227 3.065175 3.314648 3.832120 18 H 5.079798 4.405359 2.266676 3.432720 3.929410 19 H 6.132928 5.653679 3.801288 4.535656 4.297562 16 17 18 19 16 H 0.000000 17 H 2.588572 0.000000 18 H 3.110854 1.777111 0.000000 19 H 2.478374 1.768208 1.767154 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 1.830165 1.088915 0.315494 2 6 0 1.186090 -0.034058 -0.490297 3 6 0 1.128565 -1.428640 0.361003 4 1 0 0.702065 -2.274717 -0.182027 5 1 0 2.193216 -1.628396 0.524468 6 1 0 0.633808 -1.293723 1.323955 7 6 0 -0.227775 -0.057245 -0.717882 8 6 0 -1.265062 0.631926 0.039736 9 6 0 -2.588339 -0.130841 0.245098 10 1 0 -3.339165 0.548789 0.653771 11 1 0 -2.970583 -0.536877 -0.696480 12 1 0 -2.452956 -0.953186 0.953212 13 1 0 -0.881157 1.095757 0.952903 14 1 0 -1.459133 1.483824 -0.658054 15 1 0 -0.576816 -0.696891 -1.533487 16 1 0 1.745891 -0.284455 -1.396238 17 1 0 1.783142 2.031036 -0.239597 18 1 0 1.355949 1.234438 1.290455 19 1 0 2.883870 0.854063 0.488203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6534146 2.0344951 1.7451251 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 247.3043548036 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= 3.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000375 0.000024 0.000677 Ang= -0.09 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) = -236.168897396 A.U. after 8 cycles NFock= 8 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 0.000036354 -0.000047974 -0.000007275 2 6 -0.000081858 -0.000064248 -0.000277499 3 6 0.000095070 0.000075375 0.000117026 4 1 0.000008002 -0.000000212 -0.000007664 5 1 -0.000012573 0.000000507 -0.000008083 6 1 0.000002599 -0.000002614 -0.000010087 7 6 0.000000850 -0.000085574 0.000114259 8 6 -0.000112494 0.000239564 0.000083852 9 6 0.000001582 -0.000082163 -0.000070741 10 1 -0.000004777 0.000004385 0.000005416 11 1 0.000002090 0.000025090 0.000007889 12 1 0.000004121 0.000005151 -0.000004321 13 1 0.000070079 -0.000006402 -0.000017933 14 1 0.000009432 -0.000051123 0.000005588 15 1 0.000004237 0.000020932 -0.000006541 16 1 -0.000013654 -0.000033481 0.000038607 17 1 0.000017440 -0.000007613 0.000011985 18 1 -0.000012520 0.000006947 0.000014073 19 1 -0.000013981 0.000003452 0.000011447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277499 RMS 0.000065290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144632 RMS 0.000033383 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 10 11 12 13 14 15 16 17 DE= -1.23D-06 DEPred=-8.69D-07 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.5029D+00 7.6017D-02 Trust test= 1.42D+00 RLast= 2.53D-02 DXMaxT set to 8.94D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00083 0.00232 0.00248 0.00345 0.00886 Eigenvalues --- 0.02038 0.02374 0.03166 0.03790 0.04537 Eigenvalues --- 0.05105 0.05309 0.05405 0.05644 0.05664 Eigenvalues --- 0.06321 0.07089 0.08703 0.09947 0.13048 Eigenvalues --- 0.14564 0.15281 0.15760 0.15930 0.16029 Eigenvalues --- 0.16085 0.16144 0.16250 0.16637 0.16884 Eigenvalues --- 0.17032 0.20722 0.21687 0.24440 0.27892 Eigenvalues --- 0.29215 0.31525 0.33960 0.34337 0.34712 Eigenvalues --- 0.34780 0.34811 0.34814 0.34814 0.34818 Eigenvalues --- 0.34837 0.34870 0.34891 0.34979 0.35423 Eigenvalues --- 0.41988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.08206727D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.30225 -1.98995 0.72731 0.06627 -0.10623 RFO-DIIS coefs: 0.00035 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00299244 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88157 -0.00002 0.00003 -0.00021 -0.00018 2.88139 R2 2.06831 -0.00002 -0.00002 -0.00001 -0.00003 2.06827 R3 2.06716 -0.00000 -0.00004 0.00001 -0.00003 2.06713 R4 2.06601 -0.00001 -0.00002 -0.00002 -0.00004 2.06598 R5 3.08950 0.00014 0.00164 0.00035 0.00199 3.09149 R6 2.70657 0.00011 -0.00061 0.00021 -0.00041 2.70616 R7 2.06733 0.00005 -0.00003 0.00009 0.00006 2.06739 R8 2.06372 -0.00001 0.00008 -0.00004 0.00004 2.06377 R9 2.07018 -0.00001 -0.00005 -0.00003 -0.00007 2.07011 R10 2.06168 0.00000 -0.00014 0.00003 -0.00011 2.06157 R11 2.75467 0.00012 0.00054 0.00011 0.00065 2.75531 R12 2.06680 -0.00001 -0.00002 -0.00004 -0.00005 2.06675 R13 2.91229 -0.00007 -0.00013 -0.00028 -0.00041 2.91188 R14 2.06698 0.00005 -0.00005 0.00015 0.00010 2.06708 R15 2.11304 0.00000 -0.00017 0.00007 -0.00009 2.11294 R16 2.06374 0.00000 0.00002 0.00000 0.00002 2.06376 R17 2.06797 0.00000 0.00001 -0.00000 0.00001 2.06798 R18 2.06664 0.00000 0.00000 0.00003 0.00003 2.06667 A1 1.92598 0.00000 -0.00032 -0.00006 -0.00038 1.92560 A2 1.96692 -0.00002 0.00007 -0.00003 0.00005 1.96697 A3 1.90961 -0.00001 -0.00007 0.00003 -0.00004 1.90957 A4 1.89535 0.00001 0.00006 -0.00001 0.00005 1.89540 A5 1.88224 -0.00000 0.00008 -0.00003 0.00004 1.88228 A6 1.88136 0.00002 0.00020 0.00009 0.00029 1.88165 A7 1.94754 0.00001 -0.00037 0.00005 -0.00032 1.94722 A8 2.10930 0.00008 0.00109 0.00028 0.00137 2.11067 A9 1.97146 -0.00002 0.00009 0.00007 0.00016 1.97162 A10 1.60500 -0.00006 -0.00209 -0.00020 -0.00229 1.60271 A11 1.82757 0.00001 0.00015 -0.00011 0.00004 1.82762 A12 1.94964 -0.00003 0.00053 -0.00019 0.00034 1.94998 A13 1.99949 0.00002 0.00108 0.00008 0.00116 2.00065 A14 1.77118 -0.00002 -0.00073 -0.00024 -0.00097 1.77021 A15 1.94988 -0.00001 -0.00126 0.00034 -0.00093 1.94895 A16 1.88859 0.00000 -0.00038 -0.00002 -0.00040 1.88819 A17 1.93648 0.00000 0.00017 0.00007 0.00024 1.93672 A18 1.90876 0.00001 0.00113 -0.00029 0.00084 1.90960 A19 2.22965 0.00002 -0.00011 0.00005 -0.00006 2.22960 A20 2.02974 0.00001 0.00011 0.00001 0.00012 2.02986 A21 2.02304 -0.00003 0.00001 -0.00006 -0.00005 2.02299 A22 2.03338 0.00010 -0.00027 0.00052 0.00025 2.03363 A23 1.96560 -0.00006 -0.00024 -0.00042 -0.00066 1.96495 A24 1.73084 -0.00006 0.00019 -0.00027 -0.00008 1.73076 A25 1.98232 -0.00003 -0.00010 -0.00014 -0.00023 1.98208 A26 1.88726 0.00002 0.00022 0.00047 0.00069 1.88796 A27 1.83261 0.00002 0.00037 -0.00018 0.00018 1.83279 A28 1.90942 0.00000 0.00003 0.00009 0.00012 1.90954 A29 1.94863 0.00004 0.00002 0.00011 0.00013 1.94877 A30 1.93067 -0.00001 0.00006 0.00003 0.00009 1.93077 A31 1.88887 -0.00002 -0.00008 -0.00009 -0.00017 1.88870 A32 1.88679 -0.00000 -0.00008 -0.00008 -0.00016 1.88663 A33 1.89796 -0.00001 0.00004 -0.00008 -0.00004 1.89792 D1 -3.05940 0.00000 -0.00025 -0.00126 -0.00151 -3.06091 D2 -1.20565 -0.00002 -0.00262 -0.00132 -0.00393 -1.20959 D3 1.17026 0.00000 -0.00025 -0.00120 -0.00145 1.16881 D4 -0.93731 0.00000 -0.00035 -0.00132 -0.00168 -0.93899 D5 0.91644 -0.00002 -0.00272 -0.00139 -0.00411 0.91233 D6 -2.99083 0.00000 -0.00035 -0.00127 -0.00162 -2.99245 D7 1.15547 0.00001 -0.00011 -0.00120 -0.00131 1.15416 D8 3.00922 -0.00002 -0.00247 -0.00127 -0.00374 3.00549 D9 -0.89805 0.00001 -0.00011 -0.00114 -0.00125 -0.89930 D10 -3.11171 0.00003 -0.00559 0.00050 -0.00509 -3.11680 D11 -1.08152 0.00003 -0.00601 0.00037 -0.00564 -1.08716 D12 0.95057 0.00002 -0.00564 0.00004 -0.00559 0.94498 D13 0.99977 -0.00003 -0.00564 0.00027 -0.00537 0.99440 D14 3.02996 -0.00003 -0.00605 0.00014 -0.00592 3.02404 D15 -1.22114 -0.00004 -0.00568 -0.00019 -0.00587 -1.22701 D16 -0.97339 0.00001 -0.00559 0.00054 -0.00505 -0.97844 D17 1.05681 0.00001 -0.00601 0.00041 -0.00560 1.05121 D18 3.08889 0.00000 -0.00564 0.00008 -0.00555 3.08334 D19 -0.35600 0.00001 0.00029 -0.00055 -0.00025 -0.35625 D20 2.82913 0.00001 -0.00007 -0.00065 -0.00072 2.82842 D21 1.68071 0.00000 -0.00123 -0.00053 -0.00176 1.67895 D22 -1.41735 0.00000 -0.00159 -0.00063 -0.00222 -1.41956 D23 -2.74045 -0.00002 -0.00187 -0.00077 -0.00264 -2.74309 D24 0.44468 -0.00002 -0.00223 -0.00087 -0.00310 0.44158 D25 -2.48682 0.00000 -0.00063 -0.00032 -0.00095 -2.48777 D26 -0.15174 -0.00000 -0.00132 -0.00045 -0.00177 -0.15351 D27 1.77802 -0.00003 -0.00090 -0.00093 -0.00183 1.77619 D28 0.61138 0.00000 -0.00027 -0.00022 -0.00048 0.61089 D29 2.94646 -0.00000 -0.00096 -0.00034 -0.00130 2.94516 D30 -1.40697 -0.00003 -0.00054 -0.00083 -0.00136 -1.40833 D31 -2.95670 -0.00000 -0.00053 0.00052 -0.00002 -2.95672 D32 -0.86633 -0.00000 -0.00060 0.00054 -0.00006 -0.86639 D33 1.24985 0.00000 -0.00049 0.00053 0.00005 1.24990 D34 0.99889 0.00001 0.00023 0.00077 0.00100 0.99988 D35 3.08926 0.00001 0.00016 0.00079 0.00095 3.09022 D36 -1.07774 0.00002 0.00028 0.00078 0.00106 -1.07668 D37 -1.02761 -0.00001 -0.00030 0.00077 0.00046 -1.02714 D38 1.06276 -0.00001 -0.00037 0.00079 0.00042 1.06319 D39 -3.10424 -0.00000 -0.00026 0.00079 0.00053 -3.10371 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015027 0.001800 NO RMS Displacement 0.002992 0.001200 NO Predicted change in Energy=-5.269683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143398 -0.230048 -0.168382 2 6 0 -0.160824 -0.091927 1.319327 3 6 0 1.117289 0.514766 2.140708 4 1 0 0.961836 0.611917 3.217312 5 1 0 1.871505 -0.261774 1.972884 6 1 0 1.463249 1.455394 1.709817 7 6 0 -1.021742 0.945954 1.801359 8 6 0 -1.379092 2.191519 1.132946 9 6 0 -1.514801 3.438338 2.028159 10 1 0 -1.963100 4.251150 1.452801 11 1 0 -2.150060 3.243923 2.897761 12 1 0 -0.533103 3.770556 2.377359 13 1 0 -0.791528 2.365578 0.226863 14 1 0 -2.398242 1.911719 0.767926 15 1 0 -1.432289 0.807673 2.805578 16 1 0 -0.372118 -1.050402 1.802597 17 1 0 -0.748940 -0.559085 -0.710009 18 1 0 0.498302 0.703262 -0.615085 19 1 0 0.920110 -0.985955 -0.311753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524764 0.000000 3 C 2.614404 1.635946 0.000000 4 H 3.583527 2.314759 1.092099 0.000000 5 H 2.751796 2.141576 1.095455 1.771845 0.000000 6 H 2.847868 2.276906 1.090934 1.798725 1.784529 7 C 2.573017 1.432038 2.208288 2.459895 3.139890 8 C 3.142518 2.594811 3.171594 3.509939 4.158188 9 C 4.586008 3.846878 3.935459 3.941633 5.016070 10 H 5.210250 4.704076 4.891071 4.991269 5.944844 11 H 5.170073 4.192423 4.324002 4.088210 5.414637 12 H 4.789915 4.022039 3.657863 3.594074 4.712263 13 H 2.787038 2.762354 3.275957 3.884894 4.128356 14 H 3.453082 3.053634 4.024297 4.356501 4.940318 15 H 3.521944 2.152869 2.651074 2.437145 3.571015 16 H 2.196246 1.094015 2.186871 2.558154 2.384277 17 H 1.094483 2.163867 3.572472 4.440929 3.762053 18 H 1.093878 2.192880 2.830737 3.861409 3.084569 19 H 1.093267 2.151309 2.881946 3.874176 2.578596 6 7 8 9 10 6 H 0.000000 7 C 2.538325 0.000000 8 C 2.992251 1.458049 0.000000 9 C 3.591962 2.550789 1.540903 0.000000 10 H 4.429693 3.454268 2.164590 1.092095 0.000000 11 H 4.203100 2.784934 2.194656 1.094331 1.771262 12 H 3.129059 2.923854 2.181197 1.093636 1.769370 13 H 2.848089 2.132457 1.093853 2.217793 2.535919 14 H 4.000813 1.973686 1.118121 2.167769 2.476154 15 H 3.162969 1.093675 2.171534 2.744374 3.737553 16 H 3.107442 2.099393 3.460128 4.637391 5.546173 17 H 3.848047 2.940499 3.370371 4.905456 5.412051 18 H 2.627165 2.865073 2.965659 4.303483 4.787710 19 H 3.215887 3.459525 4.179693 5.565820 6.233284 11 12 13 14 15 11 H 0.000000 12 H 1.778401 0.000000 13 H 3.122626 2.581740 0.000000 14 H 2.524392 3.086146 1.755069 0.000000 15 H 2.541457 3.125793 3.080165 2.510778 0.000000 16 H 4.775111 4.857768 3.785204 3.734955 2.362705 17 H 5.426049 5.322050 3.071351 3.318036 3.833321 18 H 5.080243 4.407586 2.266238 3.429732 3.929252 19 H 6.133416 5.653986 3.801656 4.535823 4.297516 16 17 18 19 16 H 0.000000 17 H 2.587775 0.000000 18 H 3.110974 1.777117 0.000000 19 H 2.478807 1.768207 1.767311 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 1.832954 1.086877 0.315774 2 6 0 1.186471 -0.034040 -0.490769 3 6 0 1.124327 -1.429250 0.361196 4 1 0 0.691546 -2.273729 -0.179393 5 1 0 2.188674 -1.634184 0.519913 6 1 0 0.633988 -1.290653 1.325818 7 6 0 -0.227217 -0.056376 -0.718193 8 6 0 -1.264336 0.632433 0.040644 9 6 0 -2.588328 -0.129112 0.244296 10 1 0 -3.338559 0.550505 0.654110 11 1 0 -2.970994 -0.532967 -0.698057 12 1 0 -2.454122 -0.952937 0.950937 13 1 0 -0.879750 1.093210 0.955135 14 1 0 -1.456666 1.486321 -0.655114 15 1 0 -0.576674 -0.694447 -1.534814 16 1 0 1.746342 -0.286063 -1.396252 17 1 0 1.790334 2.028692 -0.240157 18 1 0 1.357196 1.234749 1.289611 19 1 0 2.885459 0.848312 0.490569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6555382 2.0344454 1.7454500 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 247.3101543517 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= 3.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000234 0.000054 0.000621 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) = -236.168898165 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000014201 -0.000009587 0.000037130 2 6 0.000012340 -0.000068771 -0.000098443 3 6 -0.000014376 0.000021819 0.000028971 4 1 -0.000004485 -0.000002832 -0.000007328 5 1 0.000010546 0.000003224 -0.000009707 6 1 0.000012877 -0.000000859 -0.000000660 7 6 -0.000028523 -0.000007641 0.000054217 8 6 -0.000027508 0.000093010 0.000050127 9 6 -0.000001770 -0.000046806 -0.000037904 10 1 -0.000004146 -0.000001484 -0.000000676 11 1 0.000003686 0.000015041 0.000008714 12 1 -0.000000291 -0.000000132 0.000000603 13 1 0.000014877 0.000007098 -0.000023159 14 1 0.000014212 -0.000012570 -0.000004958 15 1 0.000012079 0.000003347 -0.000001454 16 1 -0.000006216 0.000011064 0.000007394 17 1 0.000006602 -0.000005855 0.000000625 18 1 -0.000009464 -0.000001229 0.000000570 19 1 -0.000004641 0.000003163 -0.000004061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098443 RMS 0.000026396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062119 RMS 0.000013862 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 10 11 12 13 14 15 16 17 18 DE= -7.69D-07 DEPred=-5.27D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.98D-02 DXMaxT set to 8.94D-01 ITU= 0 1 1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00082 0.00234 0.00248 0.00321 0.00881 Eigenvalues --- 0.01902 0.02320 0.03236 0.03798 0.04554 Eigenvalues --- 0.05079 0.05307 0.05405 0.05642 0.05645 Eigenvalues --- 0.06323 0.06789 0.08404 0.09778 0.12815 Eigenvalues --- 0.14607 0.15125 0.15764 0.15940 0.16034 Eigenvalues --- 0.16100 0.16157 0.16314 0.16620 0.16771 Eigenvalues --- 0.17106 0.20356 0.21812 0.24488 0.28049 Eigenvalues --- 0.29305 0.31673 0.33920 0.34577 0.34712 Eigenvalues --- 0.34793 0.34810 0.34814 0.34814 0.34818 Eigenvalues --- 0.34838 0.34875 0.34896 0.35106 0.36105 Eigenvalues --- 0.38700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.93270864D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 2.02373 -1.56043 0.23747 0.46821 -0.16898 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100902 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88139 -0.00003 -0.00024 0.00002 -0.00022 2.88117 R2 2.06827 -0.00000 -0.00002 0.00002 0.00000 2.06827 R3 2.06713 -0.00000 -0.00002 0.00001 -0.00002 2.06711 R4 2.06598 -0.00001 -0.00002 0.00000 -0.00002 2.06596 R5 3.09149 0.00002 0.00084 -0.00025 0.00059 3.09208 R6 2.70616 0.00006 -0.00003 0.00004 0.00001 2.70617 R7 2.06739 -0.00001 0.00003 -0.00007 -0.00004 2.06735 R8 2.06377 -0.00001 -0.00003 0.00001 -0.00002 2.06375 R9 2.07011 0.00001 -0.00002 0.00004 0.00002 2.07013 R10 2.06157 0.00000 -0.00001 -0.00000 -0.00001 2.06155 R11 2.75531 0.00005 0.00023 0.00004 0.00028 2.75559 R12 2.06675 -0.00001 -0.00005 0.00002 -0.00003 2.06671 R13 2.91188 -0.00004 -0.00039 0.00007 -0.00033 2.91156 R14 2.06708 0.00003 0.00005 0.00005 0.00010 2.06718 R15 2.11294 -0.00001 0.00008 -0.00009 -0.00001 2.11294 R16 2.06376 0.00000 0.00002 -0.00001 0.00000 2.06377 R17 2.06798 0.00000 0.00000 0.00002 0.00002 2.06800 R18 2.06667 0.00000 0.00002 -0.00000 0.00002 2.06669 A1 1.92560 0.00000 -0.00018 0.00005 -0.00012 1.92548 A2 1.96697 -0.00000 0.00002 0.00003 0.00006 1.96702 A3 1.90957 0.00001 0.00003 0.00007 0.00010 1.90968 A4 1.89540 -0.00000 0.00000 -0.00006 -0.00006 1.89535 A5 1.88228 -0.00001 -0.00002 -0.00005 -0.00007 1.88221 A6 1.88165 0.00000 0.00014 -0.00005 0.00009 1.88174 A7 1.94722 0.00001 -0.00002 0.00004 0.00002 1.94724 A8 2.11067 0.00003 0.00071 -0.00018 0.00054 2.11120 A9 1.97162 -0.00001 0.00013 0.00000 0.00013 1.97176 A10 1.60271 -0.00003 -0.00111 0.00006 -0.00105 1.60165 A11 1.82762 0.00000 -0.00011 0.00011 -0.00001 1.82761 A12 1.94998 -0.00001 0.00003 0.00003 0.00006 1.95004 A13 2.00065 -0.00001 0.00025 0.00000 0.00025 2.00090 A14 1.77021 0.00000 -0.00045 0.00012 -0.00034 1.76987 A15 1.94895 0.00001 0.00000 -0.00001 -0.00001 1.94894 A16 1.88819 0.00000 -0.00001 -0.00004 -0.00006 1.88813 A17 1.93672 0.00000 0.00015 -0.00004 0.00011 1.93683 A18 1.90960 -0.00001 0.00000 -0.00001 -0.00001 1.90960 A19 2.22960 0.00001 0.00009 -0.00004 0.00005 2.22965 A20 2.02986 -0.00001 0.00001 -0.00007 -0.00006 2.02980 A21 2.02299 -0.00000 -0.00009 0.00011 0.00002 2.02301 A22 2.03363 0.00003 0.00055 -0.00027 0.00028 2.03391 A23 1.96495 -0.00001 -0.00022 0.00015 -0.00008 1.96487 A24 1.73076 -0.00002 -0.00069 0.00039 -0.00030 1.73046 A25 1.98208 -0.00001 -0.00011 0.00001 -0.00010 1.98199 A26 1.88796 0.00001 0.00043 -0.00010 0.00032 1.88828 A27 1.83279 -0.00000 -0.00005 -0.00013 -0.00018 1.83261 A28 1.90954 -0.00001 0.00014 -0.00012 0.00003 1.90956 A29 1.94877 0.00003 0.00020 0.00002 0.00022 1.94899 A30 1.93077 -0.00000 -0.00004 0.00004 0.00000 1.93077 A31 1.88870 -0.00001 -0.00011 0.00002 -0.00009 1.88862 A32 1.88663 0.00000 -0.00010 0.00004 -0.00006 1.88657 A33 1.89792 -0.00001 -0.00011 0.00000 -0.00011 1.89781 D1 -3.06091 0.00001 -0.00145 -0.00018 -0.00163 -3.06254 D2 -1.20959 -0.00001 -0.00249 -0.00018 -0.00267 -1.21226 D3 1.16881 -0.00000 -0.00138 -0.00034 -0.00173 1.16709 D4 -0.93899 0.00000 -0.00156 -0.00020 -0.00176 -0.94074 D5 0.91233 -0.00001 -0.00260 -0.00020 -0.00280 0.90954 D6 -2.99245 -0.00000 -0.00149 -0.00036 -0.00185 -2.99430 D7 1.15416 0.00001 -0.00134 -0.00019 -0.00154 1.15263 D8 3.00549 -0.00001 -0.00239 -0.00019 -0.00258 3.00291 D9 -0.89930 0.00000 -0.00127 -0.00036 -0.00163 -0.90093 D10 -3.11680 0.00001 -0.00032 -0.00008 -0.00040 -3.11721 D11 -1.08716 0.00001 -0.00050 -0.00007 -0.00057 -1.08773 D12 0.94498 0.00000 -0.00075 -0.00001 -0.00076 0.94422 D13 0.99440 -0.00001 -0.00056 0.00008 -0.00048 0.99392 D14 3.02404 -0.00001 -0.00074 0.00009 -0.00065 3.02340 D15 -1.22701 -0.00001 -0.00098 0.00014 -0.00084 -1.22785 D16 -0.97844 0.00001 -0.00024 0.00001 -0.00023 -0.97867 D17 1.05121 0.00001 -0.00043 0.00003 -0.00040 1.05081 D18 3.08334 0.00000 -0.00067 0.00008 -0.00059 3.08275 D19 -0.35625 0.00000 0.00019 0.00003 0.00022 -0.35603 D20 2.82842 0.00000 -0.00001 0.00016 0.00015 2.82857 D21 1.67895 0.00000 -0.00035 0.00005 -0.00029 1.67866 D22 -1.41956 0.00001 -0.00055 0.00018 -0.00037 -1.41993 D23 -2.74309 -0.00001 -0.00094 0.00020 -0.00074 -2.74383 D24 0.44158 -0.00001 -0.00114 0.00033 -0.00081 0.44077 D25 -2.48777 0.00000 -0.00085 -0.00004 -0.00089 -2.48866 D26 -0.15351 0.00000 -0.00068 -0.00015 -0.00082 -0.15433 D27 1.77619 -0.00001 -0.00116 -0.00004 -0.00120 1.77499 D28 0.61089 -0.00000 -0.00065 -0.00017 -0.00081 0.61008 D29 2.94516 -0.00000 -0.00047 -0.00028 -0.00075 2.94441 D30 -1.40833 -0.00001 -0.00095 -0.00017 -0.00113 -1.40946 D31 -2.95672 0.00000 0.00102 -0.00024 0.00078 -2.95594 D32 -0.86639 0.00000 0.00110 -0.00028 0.00083 -0.86557 D33 1.24990 0.00001 0.00107 -0.00024 0.00084 1.25073 D34 0.99988 -0.00000 0.00089 -0.00019 0.00071 1.00059 D35 3.09022 -0.00000 0.00098 -0.00023 0.00075 3.09096 D36 -1.07668 0.00000 0.00095 -0.00019 0.00076 -1.07592 D37 -1.02714 -0.00000 0.00075 0.00003 0.00077 -1.02637 D38 1.06319 0.00000 0.00083 -0.00001 0.00082 1.06400 D39 -3.10371 0.00000 0.00080 0.00003 0.00083 -3.10288 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005046 0.001800 NO RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-8.107008D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143333 -0.230655 -0.168642 2 6 0 -0.161256 -0.092311 1.318852 3 6 0 1.116666 0.515173 2.140570 4 1 0 0.961016 0.612979 3.217078 5 1 0 1.870798 -0.261605 1.973413 6 1 0 1.462848 1.455441 1.709087 7 6 0 -1.021571 0.945886 1.801299 8 6 0 -1.378471 2.191949 1.133258 9 6 0 -1.514671 3.438415 2.028590 10 1 0 -1.963305 4.251163 1.453398 11 1 0 -2.149785 3.243797 2.898266 12 1 0 -0.533095 3.771009 2.377803 13 1 0 -0.790350 2.366333 0.227535 14 1 0 -2.397259 1.912000 0.767354 15 1 0 -1.432042 0.807459 2.805510 16 1 0 -0.372406 -1.050656 1.802399 17 1 0 -0.748382 -0.561755 -0.710038 18 1 0 0.496318 0.703096 -0.615919 19 1 0 0.921464 -0.985158 -0.311646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524648 0.000000 3 C 2.614593 1.636259 0.000000 4 H 3.583772 2.315209 1.092091 0.000000 5 H 2.751997 2.141577 1.095464 1.771807 0.000000 6 H 2.847790 2.277177 1.090927 1.798781 1.784527 7 C 2.573309 1.432044 2.207413 2.458842 3.139021 8 C 3.143222 2.594977 3.170483 3.508369 4.157347 9 C 4.586816 3.847270 3.934694 3.940130 5.015435 10 H 5.211107 4.704387 4.890403 4.989850 5.944395 11 H 5.170699 4.192662 4.323100 4.086555 5.413712 12 H 4.791164 4.023044 3.657657 3.593035 4.712134 13 H 2.788022 2.762547 3.274630 3.883156 4.127451 14 H 3.452777 3.053052 4.022998 4.355068 4.939175 15 H 3.522083 2.152821 2.650187 2.435967 3.569879 16 H 2.196222 1.093996 2.187125 2.558713 2.384074 17 H 1.094483 2.163675 3.572695 4.441203 3.761795 18 H 1.093868 2.192810 2.831674 3.862114 3.086176 19 H 1.093258 2.151274 2.881399 3.873951 2.578033 6 7 8 9 10 6 H 0.000000 7 C 2.537811 0.000000 8 C 2.991173 1.458195 0.000000 9 C 3.591642 2.550983 1.540729 0.000000 10 H 4.429443 3.454382 2.164459 1.092098 0.000000 11 H 4.202794 2.785067 2.194666 1.094341 1.771215 12 H 3.129349 2.924429 2.181051 1.093645 1.769343 13 H 2.846335 2.132573 1.093906 2.217612 2.535971 14 H 3.999467 1.973560 1.118117 2.167861 2.476016 15 H 3.162659 1.093658 2.171661 2.744515 3.737585 16 H 3.107633 2.099427 3.460406 4.637639 5.546354 17 H 3.848479 2.941841 3.373076 4.908018 5.414857 18 H 2.627900 2.864590 2.964985 4.303425 4.787546 19 H 3.214495 3.459603 4.179887 5.565919 6.233485 11 12 13 14 15 11 H 0.000000 12 H 1.778347 0.000000 13 H 3.122629 2.581269 0.000000 14 H 2.525017 3.086190 1.754987 0.000000 15 H 2.541555 3.126286 3.080230 2.511123 0.000000 16 H 4.775178 4.858535 3.785590 3.734793 2.362552 17 H 5.428261 5.324844 3.074818 3.319782 3.834217 18 H 5.080011 4.408418 2.265675 3.427489 3.928822 19 H 6.133528 5.654202 3.801778 4.535603 4.297572 16 17 18 19 16 H 0.000000 17 H 2.587030 0.000000 18 H 3.111043 1.777073 0.000000 19 H 2.479430 1.768156 1.767353 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 1.833956 1.086285 0.315686 2 6 0 1.186735 -0.034025 -0.490887 3 6 0 1.122970 -1.429368 0.361344 4 1 0 0.689246 -2.273534 -0.178961 5 1 0 2.187180 -1.635312 0.519731 6 1 0 0.633123 -1.290049 1.326104 7 6 0 -0.226992 -0.056386 -0.718099 8 6 0 -1.264166 0.632403 0.040961 9 6 0 -2.588539 -0.128321 0.243896 10 1 0 -3.338660 0.551722 0.653208 11 1 0 -2.971044 -0.532196 -0.698525 12 1 0 -2.455200 -0.952121 0.950743 13 1 0 -0.879564 1.092456 0.955872 14 1 0 -1.455459 1.486902 -0.654326 15 1 0 -0.576480 -0.694381 -1.534744 16 1 0 1.746506 -0.286707 -1.396224 17 1 0 1.793821 2.027667 -0.241165 18 1 0 1.356945 1.235923 1.288628 19 1 0 2.885789 0.846108 0.492252 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6568804 2.0342407 1.7453974 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 247.3112819388 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= 3.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000022 0.000050 0.000207 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) = -236.168898308 A.U. after 7 cycles NFock= 7 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 0.000001795 0.000001811 0.000012750 2 6 0.000003990 -0.000011115 -0.000003310 3 6 -0.000015778 0.000004627 -0.000003664 4 1 -0.000003619 -0.000001465 -0.000002674 5 1 0.000004579 0.000000762 -0.000003556 6 1 0.000007202 -0.000000068 0.000001523 7 6 0.000003803 0.000006742 0.000004260 8 6 -0.000009965 0.000000051 0.000010011 9 6 0.000003009 -0.000007325 -0.000005046 10 1 -0.000001182 0.000001977 -0.000000328 11 1 0.000001185 0.000000924 -0.000000498 12 1 -0.000000879 0.000000285 0.000000387 13 1 -0.000000905 -0.000001195 -0.000001385 14 1 0.000005066 0.000002350 -0.000004561 15 1 0.000001614 -0.000000382 -0.000002465 16 1 0.000001443 0.000004330 0.000000163 17 1 -0.000001123 -0.000000179 0.000002153 18 1 -0.000000827 -0.000001544 -0.000001310 19 1 0.000000592 -0.000000586 -0.000002449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015778 RMS 0.000004573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010885 RMS 0.000002812 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 10 11 12 13 14 15 16 17 18 19 DE= -1.43D-07 DEPred=-8.11D-08 R= 1.76D+00 Trust test= 1.76D+00 RLast= 7.54D-03 DXMaxT set to 8.94D-01 ITU= 0 0 1 1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00081 0.00219 0.00235 0.00311 0.00853 Eigenvalues --- 0.01846 0.02283 0.03178 0.03788 0.04524 Eigenvalues --- 0.05037 0.05306 0.05396 0.05643 0.05652 Eigenvalues --- 0.06233 0.06902 0.08550 0.10117 0.12416 Eigenvalues --- 0.14383 0.15016 0.15562 0.15935 0.15997 Eigenvalues --- 0.16091 0.16137 0.16313 0.16526 0.16728 Eigenvalues --- 0.17121 0.21084 0.21883 0.24650 0.27971 Eigenvalues --- 0.29198 0.30967 0.33855 0.34480 0.34716 Eigenvalues --- 0.34747 0.34800 0.34812 0.34814 0.34817 Eigenvalues --- 0.34839 0.34866 0.34898 0.35152 0.35194 Eigenvalues --- 0.39906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.28741699D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97162 0.11726 -0.16879 0.07992 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010283 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88117 -0.00001 -0.00001 -0.00002 -0.00004 2.88113 R2 2.06827 -0.00000 -0.00000 0.00000 -0.00000 2.06827 R3 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R4 2.06596 0.00000 -0.00000 0.00000 0.00000 2.06596 R5 3.09208 -0.00001 0.00001 -0.00004 -0.00002 3.09206 R6 2.70617 0.00000 0.00002 -0.00000 0.00001 2.70618 R7 2.06735 -0.00000 0.00000 -0.00001 -0.00001 2.06735 R8 2.06375 -0.00000 -0.00001 -0.00000 -0.00001 2.06374 R9 2.07013 0.00000 -0.00000 0.00001 0.00001 2.07014 R10 2.06155 0.00000 0.00000 0.00000 0.00001 2.06156 R11 2.75559 -0.00000 0.00000 -0.00000 -0.00000 2.75559 R12 2.06671 -0.00000 -0.00000 -0.00000 -0.00001 2.06671 R13 2.91156 -0.00001 -0.00003 -0.00001 -0.00004 2.91152 R14 2.06718 0.00000 0.00000 0.00001 0.00001 2.06719 R15 2.11294 -0.00000 0.00001 -0.00002 -0.00000 2.11293 R16 2.06377 0.00000 0.00000 0.00000 0.00001 2.06377 R17 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R18 2.06669 -0.00000 0.00000 -0.00000 0.00000 2.06669 A1 1.92548 -0.00000 -0.00000 -0.00002 -0.00003 1.92545 A2 1.96702 0.00000 -0.00000 0.00002 0.00001 1.96704 A3 1.90968 0.00000 -0.00000 0.00003 0.00003 1.90971 A4 1.89535 0.00000 0.00000 -0.00001 -0.00001 1.89534 A5 1.88221 -0.00000 -0.00000 -0.00000 -0.00001 1.88221 A6 1.88174 -0.00000 0.00000 -0.00001 -0.00000 1.88174 A7 1.94724 0.00000 0.00000 0.00002 0.00002 1.94726 A8 2.11120 0.00000 0.00002 0.00000 0.00002 2.11122 A9 1.97176 -0.00000 0.00001 0.00001 0.00002 1.97177 A10 1.60165 -0.00000 -0.00001 -0.00004 -0.00005 1.60160 A11 1.82761 0.00000 -0.00001 0.00000 -0.00001 1.82760 A12 1.95004 0.00000 -0.00001 0.00000 -0.00001 1.95004 A13 2.00090 -0.00001 -0.00003 -0.00002 -0.00005 2.00085 A14 1.76987 0.00000 -0.00001 0.00000 -0.00001 1.76986 A15 1.94894 0.00001 0.00004 0.00005 0.00008 1.94903 A16 1.88813 0.00000 0.00002 -0.00001 0.00002 1.88814 A17 1.93683 -0.00000 0.00001 0.00000 0.00001 1.93684 A18 1.90960 -0.00001 -0.00003 -0.00003 -0.00006 1.90954 A19 2.22965 0.00000 0.00000 0.00000 0.00001 2.22965 A20 2.02980 -0.00000 0.00000 -0.00001 -0.00001 2.02979 A21 2.02301 0.00000 -0.00001 0.00001 0.00000 2.02301 A22 2.03391 -0.00000 0.00005 -0.00003 0.00002 2.03393 A23 1.96487 -0.00000 -0.00001 -0.00003 -0.00003 1.96484 A24 1.73046 0.00000 -0.00008 0.00009 0.00002 1.73047 A25 1.98199 0.00000 -0.00000 -0.00001 -0.00001 1.98198 A26 1.88828 0.00000 0.00002 0.00003 0.00006 1.88834 A27 1.83261 -0.00000 -0.00000 -0.00004 -0.00005 1.83256 A28 1.90956 0.00000 0.00001 0.00001 0.00002 1.90958 A29 1.94899 0.00000 0.00002 -0.00000 0.00001 1.94900 A30 1.93077 0.00000 -0.00001 0.00001 0.00000 1.93077 A31 1.88862 -0.00000 -0.00000 -0.00000 -0.00001 1.88861 A32 1.88657 -0.00000 -0.00000 -0.00000 -0.00001 1.88657 A33 1.89781 -0.00000 -0.00001 -0.00001 -0.00002 1.89779 D1 -3.06254 0.00000 -0.00005 0.00001 -0.00004 -3.06258 D2 -1.21226 -0.00000 -0.00006 -0.00002 -0.00008 -1.21234 D3 1.16709 0.00000 -0.00004 -0.00000 -0.00005 1.16704 D4 -0.94074 0.00000 -0.00006 -0.00001 -0.00006 -0.94081 D5 0.90954 -0.00000 -0.00006 -0.00005 -0.00010 0.90943 D6 -2.99430 -0.00000 -0.00005 -0.00003 -0.00007 -2.99437 D7 1.15263 0.00000 -0.00005 0.00002 -0.00003 1.15259 D8 3.00291 -0.00000 -0.00005 -0.00002 -0.00007 3.00283 D9 -0.90093 0.00000 -0.00004 -0.00000 -0.00004 -0.90097 D10 -3.11721 0.00000 0.00016 0.00003 0.00019 -3.11702 D11 -1.08773 0.00000 0.00017 0.00001 0.00018 -1.08754 D12 0.94422 -0.00000 0.00014 -0.00000 0.00014 0.94436 D13 0.99392 0.00000 0.00015 0.00004 0.00019 0.99410 D14 3.02340 0.00000 0.00015 0.00003 0.00018 3.02358 D15 -1.22785 -0.00000 0.00013 0.00001 0.00014 -1.22771 D16 -0.97867 0.00000 0.00016 0.00005 0.00021 -0.97846 D17 1.05081 0.00000 0.00017 0.00003 0.00020 1.05101 D18 3.08275 -0.00000 0.00014 0.00002 0.00016 3.08292 D19 -0.35603 -0.00000 0.00001 -0.00005 -0.00004 -0.35607 D20 2.82857 -0.00000 0.00001 -0.00003 -0.00002 2.82854 D21 1.67866 0.00000 0.00001 -0.00006 -0.00005 1.67861 D22 -1.41993 0.00000 0.00001 -0.00004 -0.00003 -1.41996 D23 -2.74383 -0.00000 -0.00001 -0.00007 -0.00008 -2.74391 D24 0.44077 -0.00000 -0.00001 -0.00005 -0.00006 0.44071 D25 -2.48866 0.00000 -0.00016 0.00007 -0.00009 -2.48875 D26 -0.15433 -0.00000 -0.00011 -0.00001 -0.00012 -0.15445 D27 1.77499 -0.00000 -0.00016 -0.00002 -0.00018 1.77481 D28 0.61008 0.00000 -0.00015 0.00005 -0.00011 0.60997 D29 2.94441 -0.00000 -0.00011 -0.00003 -0.00014 2.94427 D30 -1.40946 -0.00000 -0.00016 -0.00004 -0.00020 -1.40966 D31 -2.95594 -0.00000 0.00011 -0.00011 0.00000 -2.95594 D32 -0.86557 -0.00000 0.00012 -0.00011 0.00001 -0.86556 D33 1.25073 -0.00000 0.00011 -0.00012 -0.00000 1.25073 D34 1.00059 0.00000 0.00007 -0.00002 0.00004 1.00063 D35 3.09096 0.00000 0.00008 -0.00002 0.00005 3.09102 D36 -1.07592 -0.00000 0.00007 -0.00003 0.00004 -1.07588 D37 -1.02637 0.00000 0.00006 0.00002 0.00007 -1.02630 D38 1.06400 0.00000 0.00007 0.00001 0.00008 1.06409 D39 -3.10288 0.00000 0.00006 0.00001 0.00007 -3.10281 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.010468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6363 -DE/DX = 0.0 ! ! R6 R(2,7) 1.432 -DE/DX = 0.0 ! ! R7 R(2,16) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0909 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4582 -DE/DX = 0.0 ! ! R12 R(7,15) 1.0937 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5407 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0939 -DE/DX = 0.0 ! ! R15 R(8,14) 1.1181 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0943 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.3216 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.7022 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.4165 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.5954 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.8429 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.8157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5687 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9631 -DE/DX = 0.0 ! ! A9 A(1,2,16) 112.9732 -DE/DX = 0.0 ! ! A10 A(3,2,7) 91.7679 -DE/DX = 0.0 ! ! A11 A(3,2,16) 104.7143 -DE/DX = 0.0 ! ! A12 A(7,2,16) 111.7293 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6431 -DE/DX = 0.0 ! ! A14 A(2,3,5) 101.4063 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.6663 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.1818 -DE/DX = 0.0 ! ! A17 A(4,3,6) 110.9721 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.4117 -DE/DX = 0.0 ! ! A19 A(2,7,8) 127.7493 -DE/DX = 0.0 ! ! A20 A(2,7,15) 116.299 -DE/DX = 0.0 ! ! A21 A(8,7,15) 115.9099 -DE/DX = 0.0 ! ! A22 A(7,8,9) 116.5342 -DE/DX = 0.0 ! ! A23 A(7,8,13) 112.5787 -DE/DX = 0.0 ! ! A24 A(7,8,14) 99.1478 -DE/DX = 0.0 ! ! A25 A(9,8,13) 113.5595 -DE/DX = 0.0 ! ! A26 A(9,8,14) 108.1905 -DE/DX = 0.0 ! ! A27 A(13,8,14) 105.0008 -DE/DX = 0.0 ! ! A28 A(8,9,10) 109.41 -DE/DX = 0.0 ! ! A29 A(8,9,11) 111.6686 -DE/DX = 0.0 ! ! A30 A(8,9,12) 110.6247 -DE/DX = 0.0 ! ! A31 A(10,9,11) 108.2097 -DE/DX = 0.0 ! ! A32 A(10,9,12) 108.0928 -DE/DX = 0.0 ! ! A33 A(11,9,12) 108.7365 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -175.4706 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -69.4574 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 66.8692 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -53.9007 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) 52.1125 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) -171.5609 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 66.0406 -DE/DX = 0.0 ! ! D8 D(19,1,2,7) 172.0538 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -51.6196 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.6027 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.3221 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 54.0996 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 56.9472 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 173.2278 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -70.3506 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -56.0736 -DE/DX = 0.0 ! ! D17 D(16,2,3,5) 60.2071 -DE/DX = 0.0 ! ! D18 D(16,2,3,6) 176.6287 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -20.3989 -DE/DX = 0.0 ! ! D20 D(1,2,7,15) 162.0649 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 96.1801 -DE/DX = 0.0 ! ! D22 D(3,2,7,15) -81.3561 -DE/DX = 0.0 ! ! D23 D(16,2,7,8) -157.2097 -DE/DX = 0.0 ! ! D24 D(16,2,7,15) 25.2541 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) -142.5895 -DE/DX = 0.0 ! ! D26 D(2,7,8,13) -8.8423 -DE/DX = 0.0 ! ! D27 D(2,7,8,14) 101.6994 -DE/DX = 0.0 ! ! D28 D(15,7,8,9) 34.9549 -DE/DX = 0.0 ! ! D29 D(15,7,8,13) 168.7021 -DE/DX = 0.0 ! ! D30 D(15,7,8,14) -80.7562 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) -169.363 -DE/DX = 0.0 ! ! D32 D(7,8,9,11) -49.5933 -DE/DX = 0.0 ! ! D33 D(7,8,9,12) 71.6617 -DE/DX = 0.0 ! ! D34 D(13,8,9,10) 57.3296 -DE/DX = 0.0 ! ! D35 D(13,8,9,11) 177.0992 -DE/DX = 0.0 ! ! D36 D(13,8,9,12) -61.6457 -DE/DX = 0.0 ! ! D37 D(14,8,9,10) -58.8068 -DE/DX = 0.0 ! ! D38 D(14,8,9,11) 60.9629 -DE/DX = 0.0 ! ! D39 D(14,8,9,12) -177.7821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143333 -0.230655 -0.168642 2 6 0 -0.161256 -0.092311 1.318852 3 6 0 1.116666 0.515173 2.140570 4 1 0 0.961016 0.612979 3.217078 5 1 0 1.870798 -0.261605 1.973413 6 1 0 1.462848 1.455441 1.709087 7 6 0 -1.021571 0.945886 1.801299 8 6 0 -1.378471 2.191949 1.133258 9 6 0 -1.514671 3.438415 2.028590 10 1 0 -1.963305 4.251163 1.453398 11 1 0 -2.149785 3.243797 2.898266 12 1 0 -0.533095 3.771009 2.377803 13 1 0 -0.790350 2.366333 0.227535 14 1 0 -2.397259 1.912000 0.767354 15 1 0 -1.432042 0.807459 2.805510 16 1 0 -0.372406 -1.050656 1.802399 17 1 0 -0.748382 -0.561755 -0.710038 18 1 0 0.496318 0.703096 -0.615919 19 1 0 0.921464 -0.985158 -0.311646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524648 0.000000 3 C 2.614593 1.636259 0.000000 4 H 3.583772 2.315209 1.092091 0.000000 5 H 2.751997 2.141577 1.095464 1.771807 0.000000 6 H 2.847790 2.277177 1.090927 1.798781 1.784527 7 C 2.573309 1.432044 2.207413 2.458842 3.139021 8 C 3.143222 2.594977 3.170483 3.508369 4.157347 9 C 4.586816 3.847270 3.934694 3.940130 5.015435 10 H 5.211107 4.704387 4.890403 4.989850 5.944395 11 H 5.170699 4.192662 4.323100 4.086555 5.413712 12 H 4.791164 4.023044 3.657657 3.593035 4.712134 13 H 2.788022 2.762547 3.274630 3.883156 4.127451 14 H 3.452777 3.053052 4.022998 4.355068 4.939175 15 H 3.522083 2.152821 2.650187 2.435967 3.569879 16 H 2.196222 1.093996 2.187125 2.558713 2.384074 17 H 1.094483 2.163675 3.572695 4.441203 3.761795 18 H 1.093868 2.192810 2.831674 3.862114 3.086176 19 H 1.093258 2.151274 2.881399 3.873951 2.578033 6 7 8 9 10 6 H 0.000000 7 C 2.537811 0.000000 8 C 2.991173 1.458195 0.000000 9 C 3.591642 2.550983 1.540729 0.000000 10 H 4.429443 3.454382 2.164459 1.092098 0.000000 11 H 4.202794 2.785067 2.194666 1.094341 1.771215 12 H 3.129349 2.924429 2.181051 1.093645 1.769343 13 H 2.846335 2.132573 1.093906 2.217612 2.535971 14 H 3.999467 1.973560 1.118117 2.167861 2.476016 15 H 3.162659 1.093658 2.171661 2.744515 3.737585 16 H 3.107633 2.099427 3.460406 4.637639 5.546354 17 H 3.848479 2.941841 3.373076 4.908018 5.414857 18 H 2.627900 2.864590 2.964985 4.303425 4.787546 19 H 3.214495 3.459603 4.179887 5.565919 6.233485 11 12 13 14 15 11 H 0.000000 12 H 1.778347 0.000000 13 H 3.122629 2.581269 0.000000 14 H 2.525017 3.086190 1.754987 0.000000 15 H 2.541555 3.126286 3.080230 2.511123 0.000000 16 H 4.775178 4.858535 3.785590 3.734793 2.362552 17 H 5.428261 5.324844 3.074818 3.319782 3.834217 18 H 5.080011 4.408418 2.265675 3.427489 3.928822 19 H 6.133528 5.654202 3.801778 4.535603 4.297572 16 17 18 19 16 H 0.000000 17 H 2.587030 0.000000 18 H 3.111043 1.777073 0.000000 19 H 2.479430 1.768156 1.767353 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 1.833956 1.086285 0.315686 2 6 0 1.186735 -0.034025 -0.490887 3 6 0 1.122970 -1.429368 0.361344 4 1 0 0.689246 -2.273534 -0.178961 5 1 0 2.187180 -1.635312 0.519731 6 1 0 0.633123 -1.290049 1.326104 7 6 0 -0.226992 -0.056386 -0.718099 8 6 0 -1.264166 0.632403 0.040961 9 6 0 -2.588539 -0.128321 0.243896 10 1 0 -3.338660 0.551722 0.653208 11 1 0 -2.971044 -0.532196 -0.698525 12 1 0 -2.455200 -0.952121 0.950743 13 1 0 -0.879564 1.092456 0.955872 14 1 0 -1.455459 1.486902 -0.654326 15 1 0 -0.576480 -0.694381 -1.534744 16 1 0 1.746506 -0.286707 -1.396224 17 1 0 1.793821 2.027667 -0.241165 18 1 0 1.356945 1.235923 1.288628 19 1 0 2.885789 0.846108 0.492252 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6568804 2.0342407 1.7453974 ********************************************************************** 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 -- -10.48598 -10.41622 -10.39905 -10.39718 -10.35426 Alpha occ. eigenvalues -- -10.35046 -1.05639 -0.97020 -0.88182 -0.87192 Alpha occ. eigenvalues -- -0.81328 -0.75022 -0.70089 -0.64856 -0.63263 Alpha occ. eigenvalues -- -0.61575 -0.59286 -0.58994 -0.56224 -0.55165 Alpha occ. eigenvalues -- -0.55101 -0.53385 -0.52790 -0.52237 Alpha virt. eigenvalues -- -0.29690 -0.10013 -0.08015 -0.05385 -0.05011 Alpha virt. eigenvalues -- -0.03481 -0.02315 -0.01401 -0.01137 0.00240 Alpha virt. eigenvalues -- 0.00806 0.02243 0.02589 0.03383 0.04192 Alpha virt. eigenvalues -- 0.04987 0.06288 0.12538 0.16105 0.28982 Alpha virt. eigenvalues -- 0.30109 0.30847 0.34567 0.36011 0.36984 Alpha virt. eigenvalues -- 0.39567 0.40080 0.43324 0.45660 0.49147 Alpha virt. eigenvalues -- 0.51989 0.55370 0.57208 0.58278 0.61127 Alpha virt. eigenvalues -- 0.63386 0.67303 0.67845 0.68908 0.69676 Alpha virt. eigenvalues -- 0.72385 0.73444 0.74095 0.75295 0.76146 Alpha virt. eigenvalues -- 0.78151 0.80468 0.80859 0.83864 0.85426 Alpha virt. eigenvalues -- 0.97097 0.99475 1.07640 1.10630 1.22822 Alpha virt. eigenvalues -- 1.29959 1.34931 1.37404 1.40283 1.45254 Alpha virt. eigenvalues -- 1.51500 1.60557 1.61151 1.64407 1.68307 Alpha virt. eigenvalues -- 1.71953 1.76860 1.80535 1.85992 1.86302 Alpha virt. eigenvalues -- 1.91386 1.94814 2.01591 2.04552 2.06499 Alpha virt. eigenvalues -- 2.07986 2.12040 2.15117 2.18026 2.20956 Alpha virt. eigenvalues -- 2.29194 2.35436 2.36284 2.44421 2.56991 Alpha virt. eigenvalues -- 2.67984 3.91328 3.99383 4.10126 4.11222 Alpha virt. eigenvalues -- 4.26585 4.34709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090010 0.371674 -0.039792 0.003010 -0.002979 -0.002143 2 C 0.371674 5.018332 0.251354 -0.028572 -0.021432 -0.026134 3 C -0.039792 0.251354 5.233113 0.367766 0.367588 0.373286 4 H 0.003010 -0.028572 0.367766 0.476607 -0.019651 -0.023477 5 H -0.002979 -0.021432 0.367588 -0.019651 0.437518 -0.019050 6 H -0.002143 -0.026134 0.373286 -0.023477 -0.019050 0.473751 7 C -0.050245 0.392415 -0.005852 -0.001166 0.002095 -0.011040 8 C -0.006371 -0.038865 -0.006166 -0.000105 0.000060 0.002560 9 C 0.000193 0.003023 -0.000990 0.000179 0.000021 -0.000274 10 H 0.000000 -0.000107 0.000010 0.000000 -0.000000 0.000000 11 H -0.000003 0.000132 -0.000038 0.000008 0.000000 -0.000007 12 H 0.000008 -0.000183 0.000917 0.000017 -0.000010 0.000451 13 H 0.003584 -0.004124 -0.001142 0.000032 0.000012 0.000699 14 H 0.000373 -0.000537 0.001153 -0.000018 -0.000016 0.000010 15 H 0.003470 -0.036777 -0.002383 0.001403 -0.000067 0.000055 16 H -0.032993 0.379815 -0.025479 -0.001456 -0.005521 0.003294 17 H 0.377181 -0.028474 0.003321 -0.000104 0.000057 -0.000021 18 H 0.375049 -0.031519 -0.003363 0.000018 -0.000539 0.003518 19 H 0.376624 -0.026176 -0.003905 -0.000001 0.003246 -0.000133 7 8 9 10 11 12 1 C -0.050245 -0.006371 0.000193 0.000000 -0.000003 0.000008 2 C 0.392415 -0.038865 0.003023 -0.000107 0.000132 -0.000183 3 C -0.005852 -0.006166 -0.000990 0.000010 -0.000038 0.000917 4 H -0.001166 -0.000105 0.000179 0.000000 0.000008 0.000017 5 H 0.002095 0.000060 0.000021 -0.000000 0.000000 -0.000010 6 H -0.011040 0.002560 -0.000274 0.000000 -0.000007 0.000451 7 C 5.014941 0.382383 -0.037358 0.003778 -0.003898 -0.006048 8 C 0.382383 5.095956 0.336005 -0.024578 -0.036030 -0.033295 9 C -0.037358 0.336005 5.077580 0.379783 0.380900 0.384300 10 H 0.003778 -0.024578 0.379783 0.475862 -0.022465 -0.023402 11 H -0.003898 -0.036030 0.380900 -0.022465 0.509639 -0.025393 12 H -0.006048 -0.033295 0.384300 -0.023402 -0.025393 0.503895 13 H -0.040880 0.377786 -0.028720 -0.001294 0.003380 -0.002616 14 H -0.026192 0.341409 -0.026419 -0.004766 -0.002475 0.003639 15 H 0.355994 -0.041303 -0.001675 0.000010 0.004268 -0.000066 16 H -0.041847 0.003719 -0.000079 0.000002 0.000000 -0.000007 17 H -0.004197 0.000480 -0.000012 0.000000 -0.000000 0.000001 18 H -0.006557 0.002077 -0.000012 0.000003 -0.000000 -0.000010 19 H 0.004921 0.000132 -0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.003584 0.000373 0.003470 -0.032993 0.377181 0.375049 2 C -0.004124 -0.000537 -0.036777 0.379815 -0.028474 -0.031519 3 C -0.001142 0.001153 -0.002383 -0.025479 0.003321 -0.003363 4 H 0.000032 -0.000018 0.001403 -0.001456 -0.000104 0.000018 5 H 0.000012 -0.000016 -0.000067 -0.005521 0.000057 -0.000539 6 H 0.000699 0.000010 0.000055 0.003294 -0.000021 0.003518 7 C -0.040880 -0.026192 0.355994 -0.041847 -0.004197 -0.006557 8 C 0.377786 0.341409 -0.041303 0.003719 0.000480 0.002077 9 C -0.028720 -0.026419 -0.001675 -0.000079 -0.000012 -0.000012 10 H -0.001294 -0.004766 0.000010 0.000002 0.000000 0.000003 11 H 0.003380 -0.002475 0.004268 0.000000 -0.000000 -0.000000 12 H -0.002616 0.003639 -0.000066 -0.000007 0.000001 -0.000010 13 H 0.481042 -0.021157 0.003910 0.000130 -0.000287 0.004316 14 H -0.021157 0.476176 -0.000294 -0.000371 0.000497 -0.000273 15 H 0.003910 -0.000294 0.465084 -0.004874 -0.000036 -0.000062 16 H 0.000130 -0.000371 -0.004874 0.490948 -0.001374 0.003849 17 H -0.000287 0.000497 -0.000036 -0.001374 0.492250 -0.024664 18 H 0.004316 -0.000273 -0.000062 0.003849 -0.024664 0.515888 19 H -0.000069 -0.000010 -0.000094 -0.003218 -0.021908 -0.024152 19 1 C 0.376624 2 C -0.026176 3 C -0.003905 4 H -0.000001 5 H 0.003246 6 H -0.000133 7 C 0.004921 8 C 0.000132 9 C -0.000002 10 H -0.000000 11 H 0.000000 12 H -0.000000 13 H -0.000069 14 H -0.000010 15 H -0.000094 16 H -0.003218 17 H -0.021908 18 H -0.024152 19 H 0.484374 Mulliken charges: 1 1 C -0.466649 2 C -0.173845 3 C -0.509399 4 H 0.225508 5 H 0.258668 6 H 0.224651 7 C 0.078753 8 C -0.355853 9 C -0.466444 10 H 0.217164 11 H 0.191981 12 H 0.197804 13 H 0.225397 14 H 0.259272 15 H 0.253438 16 H 0.235463 17 H 0.207288 18 H 0.186434 19 H 0.210372 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137444 2 C 0.061617 3 C 0.199428 7 C 0.332191 8 C 0.128816 9 C 0.140504 Electronic spatial extent (au): = 775.7870 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1658 Y= -0.4358 Z= -1.1213 Tot= 1.2143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4350 YY= -31.6652 ZZ= -33.5201 XY= -2.1580 XZ= 0.4581 YZ= 0.1716 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4385 YY= -1.7918 ZZ= -3.6467 XY= -2.1580 XZ= 0.4581 YZ= 0.1716 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1763 YYY= -1.8169 ZZZ= -3.0327 XYY= 2.8650 XXY= 0.7716 XXZ= 1.3364 XZZ= -0.7664 YZZ= -1.1293 YYZ= -0.6585 XYZ= -0.5964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.0738 YYYY= -212.6295 ZZZZ= -104.2226 XXXY= -11.1131 XXXZ= -1.7339 YYYX= -6.4180 YYYZ= -2.3242 ZZZX= -0.0089 ZZZY= 2.5995 XXYY= -135.1639 XXZZ= -123.4698 YYZZ= -52.9258 XXYZ= 0.4544 YYXZ= 1.7048 ZZXY= -0.4243 N-N= 2.473112819388D+02 E-N=-1.029575956719D+03 KE= 2.337478394523D+02 B after Tr= 0.019948 -0.014187 0.085729 Rot= 0.999832 0.012025 -0.011802 -0.007196 Ang= 2.10 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,B12,9,A11,10,D10,0 H,8,B13,9,A12,10,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=1.52464764 B2=1.63625899 B3=1.09209085 B4=1.09546354 B5=1.09092695 B6=1.43204394 B7=1.45819497 B8=1.54072919 B9=1.09209753 B10=1.09434086 B11=1.09364516 B12=1.09390594 B13=1.11811747 B14=1.09365815 B15=1.09399579 B16=1.0944834 B17=1.09386808 B18=1.09325757 A1=111.56871659 A2=114.64312022 A3=101.40625681 A4=111.66625006 A5=120.96308626 A6=127.74928106 A7=116.53423755 A8=109.40995807 A9=111.66864709 A10=110.62473917 A11=113.55952009 A12=108.19049914 A13=116.29902907 A14=112.97324755 A15=110.32160887 A16=112.70215574 A17=109.41646126 D1=-178.60272851 D2=-62.32208688 D3=54.09956723 D4=106.01319402 D5=-20.39890733 D6=-142.58953515 D7=-169.3629892 D8=-49.59333877 D9=71.66167755 D10=57.32958488 D11=-58.80675586 D12=162.06485425 D13=-117.66023948 D14=-175.47059674 D15=-53.90065161 D16=66.04062997 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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\\1,1\C,0.1433330945,-0.230655482,-0.1686417995\C,-0.16125622 03,-0.092311411,1.318851626\C,1.1166660386,0.5151734117,2.1405695734\H ,0.9610161532,0.6129787322,3.2170776538\H,1.8707978181,-0.2616046996,1 .973412809\H,1.4628481737,1.4554407407,1.7090873752\C,-1.0215707846,0. 9458855397,1.8012993196\C,-1.3784708157,2.191949491,1.1332577187\C,-1. 5146710179,3.4384150557,2.028589803\H,-1.9633051414,4.2511629825,1.453 3983148\H,-2.149785021,3.2437968434,2.8982655255\H,-0.5330952691,3.771 0088027,2.3778034657\H,-0.7903498227,2.366333026,0.2275346402\H,-2.397 2591746,1.9120002754,0.7673541809\H,-1.4320418746,0.8074589535,2.80551 03156\H,-0.372405849,-1.0506560979,1.8023990235\H,-0.7483824943,-0.561 7553909,-0.7100382073\H,0.4963175145,0.7030964425,-0.6159188136\H,0.92 14641318,-0.9851580241,-0.3116456669\\Version=ES64L-G16RevC.01\State=1 -A\HF=-236.1688983\RMSD=6.589e-09\RMSF=4.573e-06\Dipole=-0.1828397,-0. 2933408,0.3298132\Quadrupole=0.3720879,1.4153306,-1.7874185,-3.5568522 ,0.0368068,0.3504555\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 39 minutes 22.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 21.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 08:59:30 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-13362/611646/Gau-31930.chk" -------------------------- C6H13(+1) secondary cation -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1433330945,-0.230655482,-0.1686417995 C,0,-0.1612562203,-0.092311411,1.318851626 C,0,1.1166660386,0.5151734117,2.1405695734 H,0,0.9610161532,0.6129787322,3.2170776538 H,0,1.8707978181,-0.2616046996,1.973412809 H,0,1.4628481737,1.4554407407,1.7090873752 C,0,-1.0215707846,0.9458855397,1.8012993196 C,0,-1.3784708157,2.191949491,1.1332577187 C,0,-1.5146710179,3.4384150557,2.028589803 H,0,-1.9633051414,4.2511629825,1.4533983148 H,0,-2.149785021,3.2437968434,2.8982655255 H,0,-0.5330952691,3.7710088027,2.3778034657 H,0,-0.7903498227,2.366333026,0.2275346402 H,0,-2.3972591746,1.9120002754,0.7673541809 H,0,-1.4320418746,0.8074589535,2.8055103156 H,0,-0.372405849,-1.0506560979,1.8023990235 H,0,-0.7483824943,-0.5617553909,-0.7100382073 H,0,0.4963175145,0.7030964425,-0.6159188136 H,0,0.9214641318,-0.9851580241,-0.3116456669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.6363 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.432 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.094 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0909 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4582 calculate D2E/DX2 analytically ! ! R12 R(7,15) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5407 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.1181 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0921 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0943 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.3216 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 112.7022 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.4165 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.5954 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.8429 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.8157 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5687 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9631 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 112.9732 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 91.7679 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 104.7143 calculate D2E/DX2 analytically ! ! A12 A(7,2,16) 111.7293 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.6431 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 101.4063 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.6663 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.1818 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 110.9721 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.4117 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 127.7493 calculate D2E/DX2 analytically ! ! A20 A(2,7,15) 116.299 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 115.9099 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 116.5342 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 112.5787 calculate D2E/DX2 analytically ! ! A24 A(7,8,14) 99.1478 calculate D2E/DX2 analytically ! ! A25 A(9,8,13) 113.5595 calculate D2E/DX2 analytically ! ! A26 A(9,8,14) 108.1905 calculate D2E/DX2 analytically ! ! A27 A(13,8,14) 105.0008 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 109.41 calculate D2E/DX2 analytically ! ! A29 A(8,9,11) 111.6686 calculate D2E/DX2 analytically ! ! A30 A(8,9,12) 110.6247 calculate D2E/DX2 analytically ! ! A31 A(10,9,11) 108.2097 calculate D2E/DX2 analytically ! ! A32 A(10,9,12) 108.0928 calculate D2E/DX2 analytically ! ! A33 A(11,9,12) 108.7365 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -175.4706 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -69.4574 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 66.8692 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -53.9007 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,7) 52.1125 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,16) -171.5609 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 66.0406 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,7) 172.0538 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -51.6196 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.6027 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -62.3221 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 54.0996 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 56.9472 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 173.2278 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -70.3506 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,4) -56.0736 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,5) 60.2071 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,6) 176.6287 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -20.3989 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,15) 162.0649 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) 96.1801 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,15) -81.3561 calculate D2E/DX2 analytically ! ! D23 D(16,2,7,8) -157.2097 calculate D2E/DX2 analytically ! ! D24 D(16,2,7,15) 25.2541 calculate D2E/DX2 analytically ! ! D25 D(2,7,8,9) -142.5895 calculate D2E/DX2 analytically ! ! D26 D(2,7,8,13) -8.8423 calculate D2E/DX2 analytically ! ! D27 D(2,7,8,14) 101.6994 calculate D2E/DX2 analytically ! ! D28 D(15,7,8,9) 34.9549 calculate D2E/DX2 analytically ! ! D29 D(15,7,8,13) 168.7021 calculate D2E/DX2 analytically ! ! D30 D(15,7,8,14) -80.7562 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,10) -169.363 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,11) -49.5933 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,12) 71.6617 calculate D2E/DX2 analytically ! ! D34 D(13,8,9,10) 57.3296 calculate D2E/DX2 analytically ! ! D35 D(13,8,9,11) 177.0992 calculate D2E/DX2 analytically ! ! D36 D(13,8,9,12) -61.6457 calculate D2E/DX2 analytically ! ! D37 D(14,8,9,10) -58.8068 calculate D2E/DX2 analytically ! ! D38 D(14,8,9,11) 60.9629 calculate D2E/DX2 analytically ! ! D39 D(14,8,9,12) -177.7821 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 0.143333 -0.230655 -0.168642 2 6 0 -0.161256 -0.092311 1.318852 3 6 0 1.116666 0.515173 2.140570 4 1 0 0.961016 0.612979 3.217078 5 1 0 1.870798 -0.261605 1.973413 6 1 0 1.462848 1.455441 1.709087 7 6 0 -1.021571 0.945886 1.801299 8 6 0 -1.378471 2.191949 1.133258 9 6 0 -1.514671 3.438415 2.028590 10 1 0 -1.963305 4.251163 1.453398 11 1 0 -2.149785 3.243797 2.898266 12 1 0 -0.533095 3.771009 2.377803 13 1 0 -0.790350 2.366333 0.227535 14 1 0 -2.397259 1.912000 0.767354 15 1 0 -1.432042 0.807459 2.805510 16 1 0 -0.372406 -1.050656 1.802399 17 1 0 -0.748382 -0.561755 -0.710038 18 1 0 0.496318 0.703096 -0.615919 19 1 0 0.921464 -0.985158 -0.311646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524648 0.000000 3 C 2.614593 1.636259 0.000000 4 H 3.583772 2.315209 1.092091 0.000000 5 H 2.751997 2.141577 1.095464 1.771807 0.000000 6 H 2.847790 2.277177 1.090927 1.798781 1.784527 7 C 2.573309 1.432044 2.207413 2.458842 3.139021 8 C 3.143222 2.594977 3.170483 3.508369 4.157347 9 C 4.586816 3.847270 3.934694 3.940130 5.015435 10 H 5.211107 4.704387 4.890403 4.989850 5.944395 11 H 5.170699 4.192662 4.323100 4.086555 5.413712 12 H 4.791164 4.023044 3.657657 3.593035 4.712134 13 H 2.788022 2.762547 3.274630 3.883156 4.127451 14 H 3.452777 3.053052 4.022998 4.355068 4.939175 15 H 3.522083 2.152821 2.650187 2.435967 3.569879 16 H 2.196222 1.093996 2.187125 2.558713 2.384074 17 H 1.094483 2.163675 3.572695 4.441203 3.761795 18 H 1.093868 2.192810 2.831674 3.862114 3.086176 19 H 1.093258 2.151274 2.881399 3.873951 2.578033 6 7 8 9 10 6 H 0.000000 7 C 2.537811 0.000000 8 C 2.991173 1.458195 0.000000 9 C 3.591642 2.550983 1.540729 0.000000 10 H 4.429443 3.454382 2.164459 1.092098 0.000000 11 H 4.202794 2.785067 2.194666 1.094341 1.771215 12 H 3.129349 2.924429 2.181051 1.093645 1.769343 13 H 2.846335 2.132573 1.093906 2.217612 2.535971 14 H 3.999467 1.973560 1.118117 2.167861 2.476016 15 H 3.162659 1.093658 2.171661 2.744515 3.737585 16 H 3.107633 2.099427 3.460406 4.637639 5.546354 17 H 3.848479 2.941841 3.373076 4.908018 5.414857 18 H 2.627900 2.864590 2.964985 4.303425 4.787546 19 H 3.214495 3.459603 4.179887 5.565919 6.233485 11 12 13 14 15 11 H 0.000000 12 H 1.778347 0.000000 13 H 3.122629 2.581269 0.000000 14 H 2.525017 3.086190 1.754987 0.000000 15 H 2.541555 3.126286 3.080230 2.511123 0.000000 16 H 4.775178 4.858535 3.785590 3.734793 2.362552 17 H 5.428261 5.324844 3.074818 3.319782 3.834217 18 H 5.080011 4.408418 2.265675 3.427489 3.928822 19 H 6.133528 5.654202 3.801778 4.535603 4.297572 16 17 18 19 16 H 0.000000 17 H 2.587030 0.000000 18 H 3.111043 1.777073 0.000000 19 H 2.479430 1.768156 1.767353 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 1.833956 1.086285 0.315686 2 6 0 1.186735 -0.034025 -0.490887 3 6 0 1.122970 -1.429368 0.361344 4 1 0 0.689246 -2.273534 -0.178961 5 1 0 2.187180 -1.635312 0.519731 6 1 0 0.633123 -1.290049 1.326104 7 6 0 -0.226992 -0.056386 -0.718099 8 6 0 -1.264166 0.632403 0.040961 9 6 0 -2.588539 -0.128321 0.243896 10 1 0 -3.338660 0.551722 0.653208 11 1 0 -2.971044 -0.532196 -0.698525 12 1 0 -2.455200 -0.952121 0.950743 13 1 0 -0.879564 1.092456 0.955872 14 1 0 -1.455459 1.486902 -0.654326 15 1 0 -0.576480 -0.694381 -1.534744 16 1 0 1.746506 -0.286707 -1.396224 17 1 0 1.793821 2.027667 -0.241165 18 1 0 1.356945 1.235923 1.288628 19 1 0 2.885789 0.846108 0.492252 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6568804 2.0342407 1.7453974 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 247.3112819388 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= 3.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611646/Gau-31930.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) = -236.168898308 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0104 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= 6.09D+01 4.47D+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= 2.41D+00 2.41D-01. 57 vectors produced by pass 2 Test12= 3.68D-15 1.67D-09 XBig12= 1.11D-02 1.33D-02. 57 vectors produced by pass 3 Test12= 3.68D-15 1.67D-09 XBig12= 1.35D-05 4.28D-04. 57 vectors produced by pass 4 Test12= 3.68D-15 1.67D-09 XBig12= 7.58D-09 9.06D-06. 16 vectors produced by pass 5 Test12= 3.68D-15 1.67D-09 XBig12= 3.20D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 3.68D-15 1.67D-09 XBig12= 1.07D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 304 with 60 vectors. Isotropic polarizability for W= 0.000000 64.22 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 -- -10.48598 -10.41622 -10.39905 -10.39718 -10.35426 Alpha occ. eigenvalues -- -10.35046 -1.05639 -0.97020 -0.88182 -0.87192 Alpha occ. eigenvalues -- -0.81328 -0.75022 -0.70089 -0.64856 -0.63263 Alpha occ. eigenvalues -- -0.61575 -0.59286 -0.58994 -0.56224 -0.55165 Alpha occ. eigenvalues -- -0.55101 -0.53385 -0.52790 -0.52237 Alpha virt. eigenvalues -- -0.29690 -0.10013 -0.08015 -0.05385 -0.05011 Alpha virt. eigenvalues -- -0.03481 -0.02315 -0.01401 -0.01137 0.00240 Alpha virt. eigenvalues -- 0.00806 0.02243 0.02589 0.03383 0.04192 Alpha virt. eigenvalues -- 0.04987 0.06288 0.12538 0.16105 0.28982 Alpha virt. eigenvalues -- 0.30109 0.30847 0.34567 0.36011 0.36984 Alpha virt. eigenvalues -- 0.39567 0.40080 0.43324 0.45660 0.49147 Alpha virt. eigenvalues -- 0.51989 0.55370 0.57208 0.58278 0.61127 Alpha virt. eigenvalues -- 0.63386 0.67303 0.67845 0.68908 0.69676 Alpha virt. eigenvalues -- 0.72385 0.73444 0.74095 0.75295 0.76146 Alpha virt. eigenvalues -- 0.78151 0.80468 0.80859 0.83864 0.85426 Alpha virt. eigenvalues -- 0.97097 0.99475 1.07640 1.10630 1.22822 Alpha virt. eigenvalues -- 1.29959 1.34931 1.37404 1.40283 1.45254 Alpha virt. eigenvalues -- 1.51500 1.60557 1.61151 1.64407 1.68307 Alpha virt. eigenvalues -- 1.71953 1.76860 1.80535 1.85992 1.86302 Alpha virt. eigenvalues -- 1.91386 1.94814 2.01591 2.04552 2.06499 Alpha virt. eigenvalues -- 2.07986 2.12040 2.15117 2.18026 2.20956 Alpha virt. eigenvalues -- 2.29194 2.35436 2.36284 2.44421 2.56991 Alpha virt. eigenvalues -- 2.67984 3.91328 3.99383 4.10126 4.11222 Alpha virt. eigenvalues -- 4.26585 4.34709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090010 0.371674 -0.039792 0.003010 -0.002979 -0.002143 2 C 0.371674 5.018331 0.251354 -0.028572 -0.021432 -0.026134 3 C -0.039792 0.251354 5.233113 0.367766 0.367588 0.373286 4 H 0.003010 -0.028572 0.367766 0.476607 -0.019651 -0.023477 5 H -0.002979 -0.021432 0.367588 -0.019651 0.437518 -0.019050 6 H -0.002143 -0.026134 0.373286 -0.023477 -0.019050 0.473751 7 C -0.050245 0.392415 -0.005852 -0.001166 0.002095 -0.011040 8 C -0.006371 -0.038865 -0.006166 -0.000105 0.000060 0.002560 9 C 0.000193 0.003023 -0.000990 0.000179 0.000021 -0.000274 10 H 0.000000 -0.000107 0.000010 0.000000 -0.000000 0.000000 11 H -0.000003 0.000132 -0.000038 0.000008 0.000000 -0.000007 12 H 0.000008 -0.000183 0.000917 0.000017 -0.000010 0.000451 13 H 0.003584 -0.004124 -0.001142 0.000032 0.000012 0.000699 14 H 0.000373 -0.000537 0.001153 -0.000018 -0.000016 0.000010 15 H 0.003470 -0.036777 -0.002383 0.001403 -0.000067 0.000055 16 H -0.032993 0.379815 -0.025479 -0.001456 -0.005521 0.003294 17 H 0.377181 -0.028474 0.003321 -0.000104 0.000057 -0.000021 18 H 0.375049 -0.031519 -0.003363 0.000018 -0.000539 0.003518 19 H 0.376624 -0.026176 -0.003905 -0.000001 0.003246 -0.000133 7 8 9 10 11 12 1 C -0.050245 -0.006371 0.000193 0.000000 -0.000003 0.000008 2 C 0.392415 -0.038865 0.003023 -0.000107 0.000132 -0.000183 3 C -0.005852 -0.006166 -0.000990 0.000010 -0.000038 0.000917 4 H -0.001166 -0.000105 0.000179 0.000000 0.000008 0.000017 5 H 0.002095 0.000060 0.000021 -0.000000 0.000000 -0.000010 6 H -0.011040 0.002560 -0.000274 0.000000 -0.000007 0.000451 7 C 5.014940 0.382383 -0.037358 0.003778 -0.003898 -0.006048 8 C 0.382383 5.095956 0.336005 -0.024578 -0.036030 -0.033295 9 C -0.037358 0.336005 5.077581 0.379783 0.380900 0.384300 10 H 0.003778 -0.024578 0.379783 0.475862 -0.022465 -0.023402 11 H -0.003898 -0.036030 0.380900 -0.022465 0.509639 -0.025393 12 H -0.006048 -0.033295 0.384300 -0.023402 -0.025393 0.503895 13 H -0.040880 0.377786 -0.028720 -0.001294 0.003380 -0.002616 14 H -0.026192 0.341409 -0.026419 -0.004766 -0.002475 0.003639 15 H 0.355994 -0.041303 -0.001675 0.000010 0.004268 -0.000066 16 H -0.041847 0.003719 -0.000079 0.000002 0.000000 -0.000007 17 H -0.004197 0.000480 -0.000012 0.000000 -0.000000 0.000001 18 H -0.006557 0.002077 -0.000012 0.000003 -0.000000 -0.000010 19 H 0.004921 0.000132 -0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.003584 0.000373 0.003470 -0.032993 0.377181 0.375049 2 C -0.004124 -0.000537 -0.036777 0.379815 -0.028474 -0.031519 3 C -0.001142 0.001153 -0.002383 -0.025479 0.003321 -0.003363 4 H 0.000032 -0.000018 0.001403 -0.001456 -0.000104 0.000018 5 H 0.000012 -0.000016 -0.000067 -0.005521 0.000057 -0.000539 6 H 0.000699 0.000010 0.000055 0.003294 -0.000021 0.003518 7 C -0.040880 -0.026192 0.355994 -0.041847 -0.004197 -0.006557 8 C 0.377786 0.341409 -0.041303 0.003719 0.000480 0.002077 9 C -0.028720 -0.026419 -0.001675 -0.000079 -0.000012 -0.000012 10 H -0.001294 -0.004766 0.000010 0.000002 0.000000 0.000003 11 H 0.003380 -0.002475 0.004268 0.000000 -0.000000 -0.000000 12 H -0.002616 0.003639 -0.000066 -0.000007 0.000001 -0.000010 13 H 0.481042 -0.021157 0.003910 0.000130 -0.000287 0.004316 14 H -0.021157 0.476176 -0.000294 -0.000371 0.000497 -0.000273 15 H 0.003910 -0.000294 0.465084 -0.004874 -0.000036 -0.000062 16 H 0.000130 -0.000371 -0.004874 0.490949 -0.001374 0.003849 17 H -0.000287 0.000497 -0.000036 -0.001374 0.492250 -0.024664 18 H 0.004316 -0.000273 -0.000062 0.003849 -0.024664 0.515888 19 H -0.000069 -0.000010 -0.000094 -0.003218 -0.021908 -0.024152 19 1 C 0.376624 2 C -0.026176 3 C -0.003905 4 H -0.000001 5 H 0.003246 6 H -0.000133 7 C 0.004921 8 C 0.000132 9 C -0.000002 10 H -0.000000 11 H 0.000000 12 H -0.000000 13 H -0.000069 14 H -0.000010 15 H -0.000094 16 H -0.003218 17 H -0.021908 18 H -0.024152 19 H 0.484374 Mulliken charges: 1 1 C -0.466649 2 C -0.173845 3 C -0.509399 4 H 0.225508 5 H 0.258668 6 H 0.224651 7 C 0.078754 8 C -0.355853 9 C -0.466444 10 H 0.217164 11 H 0.191981 12 H 0.197804 13 H 0.225397 14 H 0.259272 15 H 0.253437 16 H 0.235462 17 H 0.207288 18 H 0.186434 19 H 0.210372 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137444 2 C 0.061618 3 C 0.199428 7 C 0.332191 8 C 0.128815 9 C 0.140504 APT charges: 1 1 C 0.048013 2 C -0.115602 3 C -0.074941 4 H 0.058673 5 H 0.091430 6 H 0.040321 7 C 0.624547 8 C -0.223367 9 C 0.138585 10 H 0.034486 11 H 0.021155 12 H 0.008039 13 H 0.045528 14 H 0.106897 15 H 0.055974 16 H 0.047897 17 H 0.028306 18 H 0.023728 19 H 0.040333 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.140380 2 C -0.067706 3 C 0.115482 7 C 0.680521 8 C -0.070942 9 C 0.202265 Electronic spatial extent (au): = 775.7871 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1658 Y= -0.4358 Z= -1.1213 Tot= 1.2143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4350 YY= -31.6652 ZZ= -33.5201 XY= -2.1580 XZ= 0.4581 YZ= 0.1716 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4385 YY= -1.7918 ZZ= -3.6467 XY= -2.1580 XZ= 0.4581 YZ= 0.1716 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1763 YYY= -1.8169 ZZZ= -3.0327 XYY= 2.8650 XXY= 0.7716 XXZ= 1.3364 XZZ= -0.7664 YZZ= -1.1293 YYZ= -0.6585 XYZ= -0.5964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.0738 YYYY= -212.6295 ZZZZ= -104.2227 XXXY= -11.1131 XXXZ= -1.7339 YYYX= -6.4180 YYYZ= -2.3242 ZZZX= -0.0089 ZZZY= 2.5995 XXYY= -135.1640 XXZZ= -123.4698 YYZZ= -52.9258 XXYZ= 0.4544 YYXZ= 1.7048 ZZXY= -0.4243 N-N= 2.473112819388D+02 E-N=-1.029575953170D+03 KE= 2.337478387031D+02 Exact polarizability: 78.466 -5.101 60.953 1.698 -0.196 53.226 Approx polarizability: 101.228 -11.994 86.421 4.197 -2.027 78.924 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 --- -10.1670 -6.7471 -0.0006 -0.0004 0.0007 4.3710 Low frequencies --- 58.2682 90.0036 160.9468 Diagonal vibrational polarizability: 45.0312689 11.5405190 5.8225367 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 -- 58.2667 90.0021 160.9466 Red. masses -- 2.4113 1.5171 1.1538 Frc consts -- 0.0048 0.0072 0.0176 IR Inten -- 2.0414 1.4577 4.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.01 0.06 0.02 -0.07 -0.02 -0.02 0.05 2 6 -0.02 -0.04 0.02 0.00 0.01 -0.01 -0.01 -0.00 0.01 3 6 0.24 -0.06 -0.03 -0.01 0.04 0.05 0.08 -0.01 -0.02 4 1 0.44 -0.11 -0.12 -0.31 0.08 0.23 -0.32 0.07 0.16 5 1 0.26 0.15 0.06 -0.01 -0.16 -0.25 0.09 -0.27 -0.45 6 1 0.13 -0.22 -0.06 0.27 0.20 0.16 0.46 0.11 0.15 7 6 -0.04 -0.08 0.07 -0.00 0.00 0.03 -0.01 0.00 -0.00 8 6 -0.00 -0.02 0.04 0.01 -0.07 0.12 -0.03 0.01 -0.04 9 6 -0.12 0.16 -0.06 -0.06 -0.01 -0.11 -0.02 0.01 0.02 10 1 -0.06 0.25 -0.11 -0.02 -0.04 0.02 -0.08 0.09 -0.22 11 1 -0.10 0.22 -0.10 -0.05 0.25 -0.22 0.09 -0.25 0.09 12 1 -0.28 0.13 -0.06 -0.16 -0.19 -0.29 -0.04 0.20 0.24 13 1 0.00 -0.07 0.07 0.00 -0.27 0.22 -0.05 0.11 -0.09 14 1 0.17 0.03 0.05 0.12 0.09 0.28 -0.04 -0.07 -0.14 15 1 -0.05 -0.14 0.12 -0.01 0.05 -0.00 0.00 0.02 -0.02 16 1 -0.06 0.04 -0.03 -0.03 -0.02 -0.02 -0.02 0.06 -0.01 17 1 -0.28 0.05 0.05 0.15 -0.03 -0.15 0.05 -0.02 0.04 18 1 0.04 -0.11 0.06 0.03 0.14 -0.10 -0.07 0.00 0.02 19 1 -0.02 0.16 -0.17 0.03 -0.05 -0.00 -0.04 -0.05 0.12 4 5 6 A A A Frequencies -- 198.4686 216.4860 226.4614 Red. masses -- 1.3553 1.1487 2.1412 Frc consts -- 0.0315 0.0317 0.0647 IR Inten -- 0.8543 4.1763 17.7324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.04 -0.00 -0.01 0.00 0.11 -0.08 -0.03 2 6 -0.00 -0.03 0.00 -0.02 -0.01 0.02 -0.05 -0.05 0.05 3 6 0.02 -0.00 0.03 0.08 -0.03 -0.01 0.10 -0.01 0.06 4 1 -0.17 0.02 0.15 0.16 -0.04 -0.06 0.08 -0.02 0.10 5 1 0.02 -0.13 -0.15 0.09 0.06 0.03 0.11 0.02 0.02 6 1 0.18 0.10 0.10 0.03 -0.10 -0.02 0.14 -0.01 0.08 7 6 0.01 -0.03 -0.07 -0.02 0.02 -0.00 -0.07 0.12 0.04 8 6 0.04 0.01 -0.06 -0.03 0.04 -0.03 -0.10 0.13 -0.03 9 6 0.05 0.03 0.04 -0.01 -0.00 0.02 -0.00 -0.09 -0.06 10 1 0.22 -0.04 0.48 0.05 -0.06 0.23 -0.07 -0.26 0.11 11 1 -0.25 0.38 0.01 -0.14 0.16 0.00 -0.01 0.02 -0.10 12 1 0.17 -0.21 -0.27 0.08 -0.12 -0.14 0.17 -0.19 -0.21 13 1 0.10 0.01 -0.09 -0.04 0.08 -0.05 -0.17 0.22 -0.05 14 1 0.01 0.01 -0.06 -0.08 0.00 -0.06 -0.24 0.05 -0.09 15 1 0.02 -0.02 -0.08 -0.02 0.01 0.01 -0.09 0.13 0.04 16 1 0.05 -0.01 0.03 -0.03 0.00 0.01 -0.15 -0.06 -0.01 17 1 -0.28 0.05 0.13 0.44 -0.13 -0.23 -0.11 -0.01 0.10 18 1 -0.06 -0.15 0.09 -0.30 0.34 -0.20 0.40 -0.23 0.13 19 1 -0.06 0.15 -0.05 -0.12 -0.25 0.42 0.18 -0.04 -0.39 7 8 9 A A A Frequencies -- 299.4311 334.7146 410.8508 Red. masses -- 2.3815 2.2385 2.2433 Frc consts -- 0.1258 0.1478 0.2231 IR Inten -- 7.6220 8.0702 21.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.06 0.01 0.14 -0.05 -0.06 -0.10 0.03 2 6 0.05 0.12 -0.02 0.03 0.02 0.10 -0.04 0.06 -0.14 3 6 -0.03 0.08 -0.04 -0.09 -0.15 -0.09 -0.02 0.10 -0.03 4 1 -0.01 0.07 -0.04 -0.21 0.01 -0.23 0.02 0.00 0.10 5 1 -0.03 0.09 -0.04 -0.10 -0.31 -0.23 0.01 0.21 -0.07 6 1 -0.02 0.08 -0.03 0.01 -0.30 -0.02 0.06 0.18 0.00 7 6 0.03 -0.10 0.04 0.04 -0.06 0.17 -0.03 -0.12 0.15 8 6 -0.09 -0.11 -0.09 -0.01 0.07 -0.02 0.02 0.09 0.03 9 6 -0.15 0.02 0.06 0.03 -0.01 -0.04 0.11 -0.00 -0.06 10 1 0.05 0.11 0.27 0.01 -0.10 0.07 -0.02 -0.15 -0.05 11 1 -0.40 0.19 0.09 0.02 0.08 -0.07 0.23 0.04 -0.13 12 1 -0.15 -0.07 -0.05 0.09 -0.09 -0.14 0.15 -0.07 -0.15 13 1 -0.13 0.10 -0.18 -0.12 0.25 -0.06 -0.02 0.22 -0.01 14 1 -0.05 -0.25 -0.28 0.01 -0.08 -0.20 0.11 0.00 -0.10 15 1 0.15 -0.24 0.10 0.06 -0.19 0.27 -0.14 -0.39 0.41 16 1 0.04 0.11 -0.02 -0.00 -0.00 0.08 -0.10 0.02 -0.16 17 1 0.21 0.06 0.19 -0.14 0.05 -0.21 0.08 0.01 0.20 18 1 0.26 -0.11 0.12 0.05 0.26 -0.05 -0.18 -0.24 -0.01 19 1 0.17 -0.13 -0.07 0.05 0.29 -0.10 -0.10 -0.19 0.15 10 11 12 A A A Frequencies -- 565.1921 654.0042 707.5140 Red. masses -- 2.3026 2.2993 2.0046 Frc consts -- 0.4334 0.5794 0.5912 IR Inten -- 12.1901 120.9095 1.1463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.04 -0.02 -0.04 -0.00 -0.00 -0.04 -0.00 2 6 0.19 -0.10 -0.10 -0.06 -0.11 0.15 0.08 -0.13 0.10 3 6 0.00 0.03 -0.01 0.00 0.19 -0.10 0.01 0.17 -0.10 4 1 -0.05 0.01 0.05 -0.02 0.23 -0.15 -0.05 0.21 -0.14 5 1 -0.04 -0.10 0.16 -0.06 -0.06 0.03 -0.05 -0.12 0.03 6 1 -0.07 0.19 -0.07 -0.06 0.07 -0.11 -0.02 0.10 -0.11 7 6 0.12 0.11 0.09 -0.07 0.00 0.02 0.02 -0.04 0.01 8 6 -0.03 0.01 0.07 0.09 -0.10 0.06 -0.06 0.08 -0.07 9 6 -0.10 -0.03 0.02 0.06 0.01 -0.02 -0.04 -0.01 0.01 10 1 -0.05 0.03 0.03 0.09 0.06 -0.06 -0.06 -0.09 0.09 11 1 -0.11 0.06 -0.02 0.13 0.13 -0.10 -0.14 -0.17 0.12 12 1 -0.18 -0.06 -0.01 -0.07 -0.06 -0.08 0.20 0.08 0.07 13 1 -0.26 0.32 -0.00 0.04 0.32 -0.14 0.01 -0.37 0.13 14 1 -0.14 -0.23 -0.22 0.06 -0.44 -0.41 0.10 0.44 0.37 15 1 0.02 0.27 0.01 -0.11 0.24 -0.15 0.07 -0.29 0.18 16 1 0.11 -0.09 -0.15 -0.10 0.09 0.07 0.06 -0.09 0.07 17 1 -0.23 -0.04 -0.00 -0.02 -0.13 -0.16 -0.11 -0.10 -0.09 18 1 -0.33 -0.23 -0.15 0.14 0.14 0.05 -0.03 0.01 -0.02 19 1 -0.04 0.24 0.20 -0.01 -0.09 -0.12 0.02 0.10 0.04 13 14 15 A A A Frequencies -- 844.1616 886.4502 934.7601 Red. masses -- 1.8039 1.3447 1.3170 Frc consts -- 0.7574 0.6226 0.6780 IR Inten -- 26.6241 36.7553 45.1579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 -0.06 0.05 0.08 0.03 0.01 -0.01 0.04 2 6 -0.04 0.08 0.04 0.01 -0.04 -0.05 0.01 -0.02 -0.01 3 6 -0.03 0.00 0.02 0.04 -0.03 -0.00 -0.05 -0.00 -0.03 4 1 0.10 -0.04 -0.01 -0.11 -0.03 0.10 0.15 -0.23 0.17 5 1 0.05 0.28 -0.19 -0.05 -0.28 0.29 0.04 0.36 -0.16 6 1 0.10 -0.12 0.10 -0.14 0.21 -0.12 0.13 0.07 0.05 7 6 0.09 0.06 0.12 -0.08 -0.02 0.03 0.03 -0.08 -0.02 8 6 -0.03 -0.07 -0.06 -0.04 -0.04 -0.00 0.01 0.07 0.03 9 6 0.05 0.02 -0.05 0.03 0.04 -0.04 -0.08 0.01 0.03 10 1 0.23 0.11 0.13 0.01 -0.09 0.14 -0.35 -0.30 0.06 11 1 -0.27 -0.15 0.16 -0.11 -0.17 0.11 0.15 -0.07 -0.03 12 1 0.24 0.17 0.10 0.37 0.14 0.02 0.17 -0.05 -0.09 13 1 -0.27 -0.20 0.11 -0.15 -0.09 0.07 0.06 0.07 0.01 14 1 0.31 0.03 -0.04 0.45 -0.01 -0.15 0.28 0.00 -0.13 15 1 0.24 0.28 -0.11 -0.17 0.21 -0.11 0.07 0.24 -0.29 16 1 -0.10 0.07 0.02 -0.14 0.15 -0.20 0.13 0.08 0.04 17 1 -0.09 -0.15 -0.13 0.06 0.11 0.10 -0.09 -0.14 -0.17 18 1 -0.02 -0.03 -0.06 -0.01 0.00 0.02 0.07 0.20 0.04 19 1 -0.06 -0.11 -0.14 0.04 0.08 0.10 0.05 0.11 -0.05 16 17 18 A A A Frequencies -- 961.3186 968.0593 1036.6440 Red. masses -- 1.5782 1.1441 2.2085 Frc consts -- 0.8593 0.6317 1.3983 IR Inten -- 3.2363 2.6029 16.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.06 -0.03 -0.04 0.04 0.00 0.05 0.03 2 6 -0.01 -0.10 -0.02 -0.00 0.02 0.00 -0.06 -0.06 -0.01 3 6 -0.06 0.02 -0.04 0.02 -0.05 -0.05 -0.03 -0.01 -0.03 4 1 0.18 -0.22 0.15 -0.07 -0.23 0.30 0.04 -0.15 0.13 5 1 0.05 0.43 -0.23 -0.02 -0.01 0.24 0.01 0.20 -0.06 6 1 0.19 -0.01 0.09 -0.06 0.44 -0.16 0.08 0.07 0.01 7 6 -0.05 0.01 0.00 0.02 0.01 0.02 0.00 0.10 0.02 8 6 -0.06 -0.04 -0.00 -0.01 0.00 -0.02 0.22 0.05 -0.03 9 6 0.10 0.02 -0.03 0.03 -0.01 0.00 -0.13 -0.14 -0.05 10 1 0.25 0.20 -0.04 0.12 0.12 -0.06 0.17 0.13 0.08 11 1 -0.05 0.08 0.01 -0.01 0.07 -0.02 -0.48 -0.20 0.13 12 1 -0.06 0.06 0.05 -0.13 -0.01 0.03 -0.12 0.03 0.15 13 1 -0.16 -0.06 0.04 0.01 -0.03 -0.01 0.19 0.09 -0.04 14 1 -0.25 -0.04 0.07 -0.22 0.04 0.10 0.32 0.05 -0.07 15 1 -0.11 0.02 0.01 0.08 -0.11 0.09 -0.26 -0.15 0.34 16 1 -0.08 -0.24 -0.02 -0.03 0.40 -0.12 -0.13 -0.10 -0.04 17 1 -0.15 -0.00 -0.01 -0.08 -0.21 -0.25 0.07 0.07 0.05 18 1 -0.13 0.04 -0.04 0.14 0.29 0.07 0.07 0.07 0.07 19 1 0.15 0.37 0.24 0.02 0.03 -0.15 -0.01 -0.02 0.01 19 20 21 A A A Frequencies -- 1065.5675 1078.4047 1121.5323 Red. masses -- 1.5798 1.3719 1.5845 Frc consts -- 1.0568 0.9400 1.1743 IR Inten -- 15.5448 1.4088 0.4291 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.01 -0.06 0.00 0.04 0.04 -0.08 0.07 2 6 -0.01 0.07 0.03 0.06 -0.02 -0.05 -0.00 0.07 -0.08 3 6 0.00 -0.02 0.02 -0.01 -0.00 0.01 0.03 0.03 0.08 4 1 -0.02 0.02 -0.01 0.03 0.01 -0.04 -0.04 0.29 -0.27 5 1 0.01 0.01 -0.00 0.01 0.03 -0.07 -0.00 -0.20 -0.04 6 1 -0.01 -0.03 0.02 0.05 -0.08 0.05 -0.09 -0.27 0.06 7 6 -0.05 0.13 -0.05 -0.00 0.04 -0.08 -0.05 -0.08 -0.01 8 6 0.01 -0.10 -0.00 -0.05 -0.03 0.08 0.04 0.07 0.01 9 6 -0.02 0.05 0.02 0.02 0.03 -0.04 -0.00 -0.06 -0.03 10 1 -0.21 -0.18 0.04 0.05 -0.01 0.08 0.18 0.13 -0.00 11 1 0.17 -0.04 -0.03 -0.11 -0.09 0.07 -0.22 -0.02 0.05 12 1 0.17 -0.02 -0.09 0.17 0.11 0.02 -0.12 0.03 0.09 13 1 0.19 0.04 -0.14 -0.29 0.13 0.10 -0.04 0.03 0.07 14 1 0.27 -0.06 -0.08 0.06 -0.08 -0.05 -0.03 0.03 -0.01 15 1 -0.00 -0.40 0.34 -0.30 -0.24 0.26 -0.20 0.16 -0.14 16 1 -0.06 0.09 -0.01 0.47 -0.08 0.22 0.06 0.13 -0.06 17 1 -0.28 -0.18 -0.14 0.12 -0.08 -0.11 -0.27 -0.29 -0.27 18 1 -0.21 -0.01 -0.14 0.24 0.21 0.15 -0.05 0.24 -0.03 19 1 0.12 0.36 0.17 -0.05 -0.17 -0.25 0.14 0.32 0.01 22 23 24 A A A Frequencies -- 1183.8093 1202.8863 1222.3411 Red. masses -- 1.8092 1.3245 1.3101 Frc consts -- 1.4938 1.1291 1.1533 IR Inten -- 1.5408 4.6948 10.4617 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.08 0.02 -0.02 -0.04 -0.00 0.00 -0.06 2 6 -0.03 0.09 0.11 -0.00 0.05 0.05 0.09 -0.04 0.06 3 6 0.02 -0.02 -0.05 0.02 -0.02 -0.03 -0.06 0.01 0.03 4 1 -0.05 -0.13 0.16 -0.04 -0.08 0.09 0.17 -0.10 0.01 5 1 -0.00 0.01 0.11 0.01 0.01 0.07 -0.03 0.05 -0.09 6 1 -0.02 0.23 -0.11 -0.02 0.16 -0.08 0.14 -0.23 0.18 7 6 -0.01 -0.08 -0.07 -0.03 -0.01 -0.03 -0.05 -0.01 -0.03 8 6 0.06 0.05 0.11 -0.07 0.05 -0.00 -0.01 0.02 0.01 9 6 -0.03 0.01 -0.09 0.05 -0.08 0.05 0.01 -0.02 -0.01 10 1 0.08 -0.02 0.17 0.14 0.15 -0.16 0.07 0.05 -0.02 11 1 -0.28 -0.22 0.11 0.00 0.21 -0.05 -0.06 0.02 0.00 12 1 0.25 0.20 0.07 -0.39 -0.14 0.06 -0.06 0.00 0.03 13 1 -0.15 0.18 0.13 -0.15 0.04 0.04 0.04 0.02 -0.01 14 1 -0.35 -0.14 0.02 0.61 0.12 -0.14 0.05 0.03 -0.00 15 1 0.05 -0.07 -0.11 -0.08 0.02 -0.04 -0.14 -0.05 0.03 16 1 0.16 -0.01 0.26 0.26 -0.13 0.26 0.05 0.81 -0.21 17 1 -0.11 0.06 0.10 -0.04 0.02 0.04 0.07 0.09 0.09 18 1 -0.22 -0.26 -0.17 -0.09 -0.11 -0.07 -0.03 -0.19 -0.05 19 1 0.02 0.06 0.17 0.01 0.02 0.05 -0.03 -0.07 0.06 25 26 27 A A A Frequencies -- 1302.5485 1337.5212 1386.9028 Red. masses -- 1.4455 1.3176 1.1497 Frc consts -- 1.4450 1.3888 1.3030 IR Inten -- 4.2688 0.4515 4.4996 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.02 -0.01 0.00 -0.00 -0.01 -0.02 2 6 -0.06 -0.06 -0.01 0.04 -0.00 -0.04 -0.00 -0.04 0.01 3 6 0.01 0.01 0.03 -0.01 0.01 -0.01 0.02 -0.07 0.05 4 1 -0.02 0.09 -0.08 0.05 -0.08 0.08 -0.21 0.34 -0.38 5 1 0.02 -0.01 -0.10 -0.03 -0.08 0.06 0.14 0.43 -0.27 6 1 -0.10 -0.04 -0.02 0.06 -0.10 0.04 -0.21 0.44 -0.15 7 6 0.08 -0.00 -0.11 -0.06 0.02 0.03 0.01 -0.01 0.02 8 6 -0.03 0.04 0.09 -0.09 0.01 0.08 -0.03 -0.01 0.01 9 6 0.02 -0.01 -0.00 0.01 -0.03 -0.06 0.01 0.00 -0.02 10 1 0.03 -0.00 0.01 0.18 0.08 0.07 0.01 -0.02 0.03 11 1 -0.08 0.02 0.02 -0.14 -0.03 0.00 -0.05 -0.02 0.02 12 1 -0.09 0.01 0.05 0.05 0.13 0.12 -0.01 0.03 0.02 13 1 -0.35 0.26 0.12 0.65 0.12 -0.28 0.19 0.08 -0.12 14 1 0.24 0.02 -0.03 0.11 -0.01 -0.03 0.01 0.04 0.06 15 1 0.52 -0.34 -0.04 0.48 -0.06 -0.13 -0.07 0.05 -0.00 16 1 -0.42 0.07 -0.27 0.10 -0.13 0.04 0.11 0.15 0.03 17 1 0.01 0.00 -0.00 0.06 -0.00 0.00 0.05 0.07 0.09 18 1 0.01 0.04 0.03 0.10 0.05 0.06 0.08 0.03 0.02 19 1 0.01 0.01 -0.01 -0.01 0.04 0.02 0.00 0.08 0.10 28 29 30 A A A Frequencies -- 1414.5560 1440.7380 1449.2833 Red. masses -- 1.0957 1.2810 1.2015 Frc consts -- 1.2918 1.5667 1.4869 IR Inten -- 11.2895 12.9727 2.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 -0.03 -0.03 0.02 0.06 0.05 2 6 0.01 0.02 0.01 -0.08 -0.05 -0.05 0.04 0.02 0.02 3 6 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.02 0.01 4 1 0.05 -0.06 0.05 -0.03 0.01 0.03 -0.00 0.04 -0.07 5 1 -0.02 -0.07 0.01 -0.01 -0.05 0.04 0.03 0.08 -0.07 6 1 0.01 -0.03 0.01 -0.00 -0.09 0.01 -0.03 0.11 -0.03 7 6 0.01 -0.02 0.01 -0.02 0.01 0.03 0.00 -0.01 -0.02 8 6 0.00 -0.08 -0.02 0.04 -0.02 -0.03 -0.02 0.01 0.01 9 6 0.01 0.01 -0.01 -0.08 -0.03 0.03 -0.07 -0.05 0.00 10 1 -0.04 -0.06 0.02 0.22 0.30 0.01 0.27 0.30 0.03 11 1 -0.06 -0.09 0.06 0.35 0.08 -0.19 0.30 0.15 -0.22 12 1 -0.07 -0.03 -0.04 0.33 0.01 -0.01 0.36 0.11 0.09 13 1 -0.07 0.62 -0.32 -0.24 0.16 0.00 0.07 -0.00 -0.02 14 1 0.08 0.37 0.50 0.02 0.12 0.16 0.04 -0.00 -0.01 15 1 -0.14 0.14 -0.06 0.25 -0.03 -0.04 -0.10 -0.01 0.01 16 1 -0.05 -0.04 -0.01 0.37 0.21 0.16 -0.15 -0.07 -0.07 17 1 -0.03 -0.05 -0.09 0.02 0.14 0.23 -0.13 -0.18 -0.33 18 1 -0.06 -0.08 -0.01 0.07 0.18 -0.02 -0.21 -0.31 -0.02 19 1 -0.00 -0.06 -0.05 0.03 0.16 0.12 -0.03 -0.32 -0.18 31 32 33 A A A Frequencies -- 1458.6172 1482.7637 1501.6577 Red. masses -- 1.4162 1.0503 1.0631 Frc consts -- 1.7753 1.3605 1.4125 IR Inten -- 10.4757 20.2977 0.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.03 0.00 0.01 0.02 -0.04 0.01 0.00 2 6 -0.10 -0.07 -0.06 0.00 -0.01 -0.01 0.02 0.01 0.01 3 6 0.02 0.02 0.01 -0.01 -0.03 -0.04 0.04 0.01 -0.01 4 1 -0.12 0.02 0.11 -0.37 0.25 -0.15 -0.36 -0.00 0.32 5 1 0.02 -0.01 -0.06 -0.02 0.35 0.57 0.08 0.20 -0.09 6 1 -0.16 -0.15 -0.06 0.46 -0.11 0.22 -0.31 -0.33 -0.13 7 6 0.02 0.03 0.04 -0.02 -0.00 -0.00 -0.03 -0.00 0.00 8 6 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.02 0.00 -0.01 9 6 0.03 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.12 -0.15 0.01 -0.03 -0.02 -0.02 0.02 0.01 0.02 11 1 -0.14 -0.08 0.10 -0.03 0.01 0.01 0.04 -0.03 -0.00 12 1 -0.18 -0.04 -0.03 -0.02 -0.01 -0.00 -0.01 -0.02 -0.02 13 1 0.08 -0.07 -0.01 -0.05 0.04 0.01 -0.06 -0.01 0.03 14 1 -0.03 -0.03 -0.04 0.01 0.01 0.02 -0.01 0.01 0.01 15 1 0.20 -0.03 0.03 0.08 -0.02 -0.04 0.02 -0.00 -0.02 16 1 0.43 0.26 0.18 0.01 0.02 -0.02 0.00 0.01 -0.00 17 1 -0.33 -0.09 -0.21 0.05 -0.02 -0.04 0.38 -0.12 -0.25 18 1 -0.25 -0.24 -0.08 -0.10 -0.05 -0.03 0.15 -0.35 0.14 19 1 -0.02 -0.37 -0.04 0.03 0.01 -0.11 0.03 0.30 0.06 34 35 36 A A A Frequencies -- 1504.8233 1520.7124 1524.5951 Red. masses -- 1.3017 1.0685 1.0437 Frc consts -- 1.7367 1.4559 1.4293 IR Inten -- 6.0822 15.2519 11.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.01 0.01 0.01 -0.00 0.02 -0.04 2 6 -0.04 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.02 -0.01 3 6 0.03 0.02 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 4 1 -0.30 -0.00 0.28 0.11 -0.01 -0.08 -0.01 0.03 -0.05 5 1 0.03 0.12 0.08 -0.01 -0.07 -0.03 -0.02 0.00 0.10 6 1 -0.13 -0.34 -0.04 0.03 0.10 0.01 0.10 0.00 0.05 7 6 0.12 -0.02 -0.03 -0.03 0.01 0.01 0.01 -0.00 -0.01 8 6 -0.07 -0.00 0.02 0.03 -0.02 -0.01 -0.00 0.00 0.01 9 6 0.00 -0.03 -0.02 0.02 -0.04 0.02 -0.00 0.00 0.01 10 1 -0.05 -0.08 0.01 -0.31 -0.16 -0.37 -0.00 0.09 -0.14 11 1 -0.03 0.29 -0.13 -0.35 0.55 -0.09 -0.06 -0.04 0.05 12 1 0.11 0.23 0.25 0.27 0.22 0.25 0.09 -0.09 -0.12 13 1 0.19 0.00 -0.09 -0.08 0.03 0.01 -0.02 0.02 0.01 14 1 0.02 -0.01 -0.00 -0.04 0.01 0.05 0.01 0.00 0.00 15 1 -0.36 0.09 0.09 0.10 -0.01 -0.02 -0.02 -0.00 0.00 16 1 -0.10 0.04 -0.04 0.07 0.01 0.04 -0.03 -0.04 -0.02 17 1 -0.22 0.11 0.22 0.12 -0.05 -0.10 -0.32 -0.10 -0.19 18 1 0.02 0.27 -0.06 0.02 -0.14 0.04 0.50 -0.11 0.24 19 1 -0.02 -0.09 0.09 0.02 0.09 -0.00 -0.15 -0.18 0.62 37 38 39 A A A Frequencies -- 1530.3770 1550.6969 2883.1357 Red. masses -- 1.0477 1.6344 1.0707 Frc consts -- 1.4457 2.3155 5.2441 IR Inten -- 18.9482 66.1913 61.9868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 2 6 -0.01 0.00 -0.01 -0.15 -0.02 -0.01 -0.00 0.00 -0.00 3 6 -0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 4 1 0.09 0.00 -0.09 0.23 -0.01 -0.15 -0.00 -0.00 -0.00 5 1 -0.02 -0.06 0.05 -0.08 -0.24 0.15 -0.00 0.00 -0.00 6 1 0.10 0.08 0.04 0.22 0.12 0.10 -0.00 0.00 0.00 7 6 -0.01 0.01 0.01 0.16 -0.01 -0.02 0.00 -0.01 0.00 8 6 0.02 -0.01 -0.03 -0.08 0.01 0.03 0.01 -0.06 0.04 9 6 -0.00 -0.01 -0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.00 10 1 0.02 -0.31 0.53 0.07 0.09 -0.02 0.01 -0.00 -0.01 11 1 0.28 0.12 -0.19 0.01 -0.09 0.03 -0.00 0.00 0.00 12 1 -0.34 0.30 0.40 0.06 -0.05 -0.08 0.01 -0.02 0.02 13 1 -0.11 -0.02 0.03 0.24 -0.05 -0.07 0.03 0.02 0.07 14 1 -0.00 0.02 0.01 0.02 -0.04 -0.05 -0.22 0.77 -0.59 15 1 0.02 -0.00 -0.00 -0.29 0.08 0.11 0.01 0.01 0.01 16 1 0.03 0.00 0.02 0.09 0.14 0.10 -0.00 -0.00 0.00 17 1 0.00 -0.05 -0.10 0.38 -0.09 -0.18 0.00 0.00 -0.00 18 1 0.14 -0.11 0.08 -0.00 -0.34 0.05 -0.00 0.00 0.00 19 1 -0.03 0.03 0.16 0.09 0.39 0.02 -0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 3072.3031 3074.6787 3077.3271 Red. masses -- 1.0332 1.0363 1.0360 Frc consts -- 5.7459 5.7719 5.7803 IR Inten -- 7.6189 2.0607 5.0847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 -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 -0.03 0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 -0.20 -0.37 -0.25 -0.02 -0.03 -0.02 -0.00 -0.01 -0.00 5 1 0.72 -0.12 0.10 0.05 -0.01 0.01 0.00 0.00 0.00 6 1 -0.21 0.07 0.40 -0.02 0.00 0.03 -0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 -0.00 10 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.31 -0.29 -0.17 11 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.22 0.24 0.57 12 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.08 0.44 -0.38 13 1 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 15 1 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 16 1 -0.02 0.00 0.03 0.02 -0.01 -0.04 -0.00 0.00 0.00 17 1 0.00 -0.04 0.02 -0.03 0.52 -0.32 -0.00 0.01 -0.00 18 1 0.02 -0.01 -0.05 -0.27 0.07 0.53 -0.00 0.00 0.01 19 1 -0.03 0.01 -0.00 0.48 -0.12 0.07 0.01 -0.00 0.00 43 44 45 A A A Frequencies -- 3108.5229 3121.7438 3148.3877 Red. masses -- 1.0862 1.0865 1.1033 Frc consts -- 6.1842 6.2383 6.4435 IR Inten -- 2.1684 1.1771 3.0774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.05 0.08 2 6 0.04 -0.02 -0.07 -0.01 0.00 0.01 -0.00 0.00 0.01 3 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 4 1 0.02 0.04 0.02 -0.00 -0.00 -0.00 -0.03 -0.06 -0.04 5 1 0.05 -0.01 0.01 0.01 -0.00 0.00 -0.09 0.02 -0.01 6 1 0.04 -0.01 -0.08 -0.01 0.00 0.01 -0.02 0.01 0.04 7 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 8 6 -0.00 -0.00 -0.01 -0.03 -0.03 -0.07 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.05 -0.06 -0.03 -0.00 0.00 0.00 11 1 -0.00 -0.00 -0.01 -0.04 -0.05 -0.12 0.01 0.01 0.02 12 1 -0.00 0.01 -0.01 -0.02 0.12 -0.10 0.00 -0.02 0.02 13 1 0.04 0.04 0.08 0.33 0.39 0.79 -0.01 -0.01 -0.02 14 1 -0.00 -0.01 0.00 0.01 -0.05 0.02 0.00 -0.00 0.00 15 1 -0.04 -0.09 -0.11 -0.05 -0.08 -0.12 0.05 0.09 0.12 16 1 -0.50 0.23 0.79 0.07 -0.03 -0.11 0.05 -0.02 -0.08 17 1 -0.01 0.09 -0.05 -0.00 0.04 -0.03 -0.03 0.62 -0.36 18 1 0.04 -0.01 -0.08 0.00 -0.00 -0.02 0.29 -0.09 -0.57 19 1 0.09 -0.03 0.02 0.05 -0.01 0.01 -0.11 0.02 -0.00 46 47 48 A A A Frequencies -- 3152.0950 3155.4092 3157.6212 Red. masses -- 1.1034 1.1015 1.0970 Frc consts -- 6.4591 6.4618 6.4442 IR Inten -- 4.3340 4.9988 4.9279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.08 0.04 0.00 0.03 -0.01 -0.02 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 3 6 -0.01 -0.00 -0.00 0.02 0.01 0.00 0.05 0.02 0.01 4 1 0.03 0.05 0.03 -0.05 -0.11 -0.07 -0.15 -0.30 -0.20 5 1 0.06 -0.01 0.01 -0.14 0.02 -0.02 -0.34 0.07 -0.04 6 1 0.00 -0.00 -0.01 -0.02 0.01 0.05 -0.05 0.02 0.11 7 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.02 -0.03 -0.04 8 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 9 6 -0.02 0.02 -0.08 -0.00 0.00 -0.01 -0.01 0.01 -0.02 10 1 -0.06 0.06 0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.02 11 1 0.22 0.24 0.56 0.02 0.02 0.05 0.06 0.06 0.14 12 1 0.09 -0.50 0.42 0.01 -0.05 0.04 0.02 -0.14 0.12 13 1 0.06 0.06 0.13 0.01 0.01 0.03 0.07 0.08 0.17 14 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 15 1 -0.10 -0.17 -0.22 0.10 0.19 0.24 0.19 0.37 0.47 16 1 0.03 -0.02 -0.05 0.01 -0.01 -0.02 -0.10 0.05 0.15 17 1 -0.00 0.01 -0.01 -0.00 -0.26 0.16 0.01 -0.02 0.00 18 1 0.01 -0.00 -0.02 0.15 -0.04 -0.32 -0.12 0.03 0.24 19 1 0.03 -0.01 0.01 0.76 -0.18 0.13 -0.29 0.07 -0.05 49 50 51 A A A Frequencies -- 3159.1608 3168.4090 3193.8673 Red. masses -- 1.0955 1.1032 1.1082 Frc consts -- 6.4415 6.5251 6.6601 IR Inten -- 12.7564 1.9267 1.1035 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 -0.07 -0.02 -0.00 0.00 0.00 -0.00 0.02 -0.05 -0.08 4 1 0.20 0.39 0.26 -0.00 -0.01 -0.01 0.23 0.42 0.28 5 1 0.49 -0.10 0.07 -0.01 0.00 -0.00 -0.13 0.01 -0.04 6 1 0.14 -0.05 -0.30 -0.01 0.00 0.01 -0.37 0.11 0.71 7 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 8 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.01 0.01 -0.01 -0.05 0.08 0.03 -0.00 0.00 -0.00 10 1 0.04 -0.04 -0.03 0.60 -0.55 -0.33 -0.00 -0.00 0.00 11 1 0.02 0.02 0.05 -0.10 -0.09 -0.24 0.00 0.00 0.00 12 1 0.01 -0.07 0.06 0.04 -0.27 0.25 0.00 -0.00 0.00 13 1 0.04 0.05 0.10 -0.03 -0.03 -0.06 0.00 0.01 0.01 14 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 15 1 0.18 0.34 0.43 -0.02 -0.05 -0.06 0.03 0.05 0.06 16 1 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.01 0.06 17 1 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 19 1 -0.04 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 -- 319.034712 887.181723 1034.000164 X 0.999986 0.003969 0.003529 Y -0.004030 0.999839 0.017512 Z -0.003459 -0.017526 0.999840 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27149 0.09763 0.08377 Rotational constants (GHZ): 5.65688 2.03424 1.74540 Zero-point vibrational energy 462396.9 (Joules/Mol) 110.51552 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.83 129.49 231.57 285.55 311.48 (Kelvin) 325.83 430.81 481.58 591.12 813.19 940.97 1017.95 1214.56 1275.40 1344.91 1383.12 1392.82 1491.50 1533.11 1551.58 1613.63 1703.24 1730.69 1758.68 1874.08 1924.39 1995.44 2035.23 2072.90 2085.20 2098.62 2133.37 2160.55 2165.11 2187.97 2193.55 2201.87 2231.11 4148.19 4420.36 4423.78 4427.59 4472.47 4491.49 4529.83 4535.16 4539.93 4543.11 4545.33 4558.63 4595.26 Zero-point correction= 0.176118 (Hartree/Particle) Thermal correction to Energy= 0.184787 Thermal correction to Enthalpy= 0.185732 Thermal correction to Gibbs Free Energy= 0.143355 Sum of electronic and zero-point Energies= -235.992781 Sum of electronic and thermal Energies= -235.984111 Sum of electronic and thermal Enthalpies= -235.983167 Sum of electronic and thermal Free Energies= -236.025544 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.956 30.273 89.190 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.237 Rotational 0.889 2.981 27.173 Vibrational 114.178 24.312 22.780 Vibration 1 0.596 1.974 4.515 Vibration 2 0.602 1.956 3.660 Vibration 3 0.622 1.890 2.539 Vibration 4 0.637 1.842 2.147 Vibration 5 0.645 1.816 1.988 Vibration 6 0.650 1.801 1.907 Vibration 7 0.692 1.675 1.420 Vibration 8 0.716 1.606 1.237 Vibration 9 0.775 1.447 0.924 Vibration 10 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.115195D-65 -65.938566 -151.829160 Total V=0 0.117456D+16 15.069873 34.699666 Vib (Bot) 0.192771D-78 -78.714959 -181.247891 Vib (Bot) 1 0.354480D+01 0.549591 1.265480 Vib (Bot) 2 0.228444D+01 0.358780 0.826123 Vib (Bot) 3 0.125574D+01 0.098898 0.227721 Vib (Bot) 4 0.100525D+01 0.002276 0.005240 Vib (Bot) 5 0.915038D+00 -0.038561 -0.088790 Vib (Bot) 6 0.871058D+00 -0.059953 -0.138047 Vib (Bot) 7 0.635329D+00 -0.197001 -0.453612 Vib (Bot) 8 0.556598D+00 -0.254458 -0.585911 Vib (Bot) 9 0.430349D+00 -0.366179 -0.843159 Vib (Bot) 10 0.273598D+00 -0.562887 -1.296096 Vib (V=0) 0.196554D+03 2.293481 5.280935 Vib (V=0) 1 0.407988D+01 0.610648 1.406069 Vib (V=0) 2 0.283852D+01 0.453092 1.043283 Vib (V=0) 3 0.185162D+01 0.267551 0.616060 Vib (V=0) 4 0.162274D+01 0.210248 0.484114 Vib (V=0) 5 0.154273D+01 0.188291 0.433556 Vib (V=0) 6 0.150436D+01 0.177352 0.408369 Vib (V=0) 7 0.130848D+01 0.116768 0.268868 Vib (V=0) 8 0.124820D+01 0.096284 0.221702 Vib (V=0) 9 0.115970D+01 0.064345 0.148159 Vib (V=0) 10 0.106996D+01 0.029368 0.067622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308575D+08 7.489361 17.244892 Rotational 0.193656D+06 5.287031 12.173839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001786 0.000001824 0.000012783 2 6 0.000003937 -0.000011053 -0.000003320 3 6 -0.000015812 0.000004625 -0.000003692 4 1 -0.000003608 -0.000001463 -0.000002672 5 1 0.000004581 0.000000770 -0.000003551 6 1 0.000007210 -0.000000077 0.000001537 7 6 0.000003866 0.000006678 0.000004253 8 6 -0.000009937 -0.000000027 0.000010023 9 6 0.000003038 -0.000007299 -0.000005016 10 1 -0.000001192 0.000001990 -0.000000340 11 1 0.000001179 0.000000921 -0.000000500 12 1 -0.000000891 0.000000283 0.000000381 13 1 -0.000000911 -0.000001177 -0.000001386 14 1 0.000005047 0.000002361 -0.000004572 15 1 0.000001612 -0.000000366 -0.000002479 16 1 0.000001449 0.000004334 0.000000161 17 1 -0.000001112 -0.000000176 0.000002153 18 1 -0.000000830 -0.000001561 -0.000001307 19 1 0.000000590 -0.000000587 -0.000002456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015812 RMS 0.000004572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010902 RMS 0.000002813 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 --- 0.00065 0.00189 0.00209 0.00260 0.00881 Eigenvalues --- 0.01414 0.01986 0.02761 0.03428 0.04086 Eigenvalues --- 0.04537 0.04602 0.04666 0.04713 0.04758 Eigenvalues --- 0.04923 0.05967 0.07095 0.09044 0.09889 Eigenvalues --- 0.10365 0.10879 0.12403 0.12772 0.13105 Eigenvalues --- 0.14331 0.14878 0.15123 0.15954 0.16666 Eigenvalues --- 0.17682 0.17853 0.19758 0.22574 0.28917 Eigenvalues --- 0.29464 0.30001 0.33505 0.34218 0.34341 Eigenvalues --- 0.34374 0.34414 0.34495 0.34669 0.35003 Eigenvalues --- 0.35148 0.35229 0.35323 0.35419 0.35655 Eigenvalues --- 0.40732 Angle between quadratic step and forces= 77.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023301 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88117 -0.00001 0.00000 -0.00005 -0.00005 2.88112 R2 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06828 R3 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R4 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 R5 3.09208 -0.00001 0.00000 -0.00001 -0.00001 3.09207 R6 2.70617 0.00000 0.00000 -0.00001 -0.00001 2.70616 R7 2.06735 -0.00000 0.00000 -0.00001 -0.00001 2.06734 R8 2.06375 -0.00000 0.00000 -0.00002 -0.00002 2.06374 R9 2.07013 0.00000 0.00000 0.00002 0.00002 2.07014 R10 2.06155 0.00000 0.00000 0.00001 0.00001 2.06156 R11 2.75559 -0.00000 0.00000 0.00002 0.00002 2.75561 R12 2.06671 -0.00000 0.00000 -0.00001 -0.00001 2.06671 R13 2.91156 -0.00001 0.00000 -0.00004 -0.00004 2.91152 R14 2.06718 0.00000 0.00000 0.00001 0.00001 2.06719 R15 2.11294 -0.00000 0.00000 -0.00003 -0.00003 2.11291 R16 2.06377 0.00000 0.00000 0.00001 0.00001 2.06377 R17 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R18 2.06669 -0.00000 0.00000 0.00000 0.00000 2.06669 A1 1.92548 -0.00000 0.00000 -0.00003 -0.00003 1.92544 A2 1.96702 0.00000 0.00000 0.00002 0.00002 1.96705 A3 1.90968 0.00000 0.00000 0.00004 0.00004 1.90972 A4 1.89535 0.00000 0.00000 -0.00002 -0.00002 1.89533 A5 1.88221 -0.00000 0.00000 -0.00001 -0.00001 1.88221 A6 1.88174 -0.00000 0.00000 -0.00001 -0.00001 1.88173 A7 1.94724 0.00000 0.00000 0.00005 0.00005 1.94729 A8 2.11120 0.00000 0.00000 0.00001 0.00001 2.11121 A9 1.97176 -0.00000 0.00000 0.00003 0.00003 1.97179 A10 1.60165 -0.00000 0.00000 -0.00012 -0.00012 1.60153 A11 1.82761 0.00000 0.00000 -0.00004 -0.00004 1.82757 A12 1.95004 0.00000 0.00000 0.00003 0.00003 1.95008 A13 2.00090 -0.00001 0.00000 -0.00010 -0.00010 2.00080 A14 1.76987 0.00000 0.00000 -0.00006 -0.00006 1.76982 A15 1.94894 0.00001 0.00000 0.00019 0.00019 1.94913 A16 1.88813 0.00000 0.00000 0.00004 0.00004 1.88817 A17 1.93683 -0.00000 0.00000 0.00003 0.00003 1.93686 A18 1.90960 -0.00001 0.00000 -0.00013 -0.00013 1.90947 A19 2.22965 0.00000 0.00000 -0.00000 -0.00000 2.22964 A20 2.02980 -0.00000 0.00000 -0.00001 -0.00001 2.02979 A21 2.02301 0.00000 0.00000 0.00001 0.00001 2.02302 A22 2.03391 -0.00000 0.00000 -0.00002 -0.00002 2.03388 A23 1.96487 -0.00000 0.00000 -0.00004 -0.00004 1.96483 A24 1.73046 0.00000 0.00000 0.00010 0.00010 1.73056 A25 1.98199 0.00000 0.00000 -0.00002 -0.00002 1.98197 A26 1.88828 0.00000 0.00000 0.00007 0.00007 1.88835 A27 1.83261 -0.00000 0.00000 -0.00007 -0.00007 1.83254 A28 1.90956 0.00000 0.00000 0.00002 0.00002 1.90959 A29 1.94899 0.00000 0.00000 0.00000 0.00000 1.94899 A30 1.93077 0.00000 0.00000 0.00001 0.00001 1.93078 A31 1.88862 -0.00000 0.00000 -0.00001 -0.00001 1.88860 A32 1.88657 -0.00000 0.00000 -0.00001 -0.00001 1.88657 A33 1.89781 -0.00000 0.00000 -0.00002 -0.00002 1.89779 D1 -3.06254 0.00000 0.00000 0.00010 0.00010 -3.06244 D2 -1.21226 -0.00000 0.00000 -0.00001 -0.00001 -1.21227 D3 1.16709 0.00000 0.00000 0.00010 0.00010 1.16718 D4 -0.94074 0.00000 0.00000 0.00007 0.00007 -0.94067 D5 0.90954 -0.00000 0.00000 -0.00004 -0.00004 0.90949 D6 -2.99430 -0.00000 0.00000 0.00006 0.00006 -2.99424 D7 1.15263 0.00000 0.00000 0.00010 0.00010 1.15273 D8 3.00291 -0.00000 0.00000 -0.00001 -0.00001 3.00290 D9 -0.90093 0.00000 0.00000 0.00010 0.00010 -0.90083 D10 -3.11721 0.00000 0.00000 0.00063 0.00063 -3.11657 D11 -1.08773 0.00000 0.00000 0.00060 0.00060 -1.08712 D12 0.94422 -0.00000 0.00000 0.00050 0.00050 0.94472 D13 0.99392 0.00000 0.00000 0.00067 0.00067 0.99458 D14 3.02340 0.00000 0.00000 0.00064 0.00064 3.02403 D15 -1.22785 -0.00000 0.00000 0.00054 0.00054 -1.22731 D16 -0.97867 0.00000 0.00000 0.00068 0.00068 -0.97799 D17 1.05081 0.00000 0.00000 0.00064 0.00064 1.05146 D18 3.08275 -0.00000 0.00000 0.00055 0.00055 3.08330 D19 -0.35603 -0.00000 0.00000 0.00005 0.00005 -0.35598 D20 2.82857 -0.00000 0.00000 0.00007 0.00007 2.82863 D21 1.67866 0.00000 0.00000 0.00003 0.00003 1.67869 D22 -1.41993 0.00000 0.00000 0.00005 0.00005 -1.41988 D23 -2.74383 -0.00000 0.00000 -0.00006 -0.00006 -2.74388 D24 0.44077 -0.00000 0.00000 -0.00004 -0.00004 0.44073 D25 -2.48866 0.00000 0.00000 -0.00003 -0.00003 -2.48869 D26 -0.15433 -0.00000 0.00000 -0.00013 -0.00013 -0.15446 D27 1.77499 -0.00000 0.00000 -0.00017 -0.00017 1.77482 D28 0.61008 0.00000 0.00000 -0.00005 -0.00005 0.61003 D29 2.94441 -0.00000 0.00000 -0.00015 -0.00015 2.94426 D30 -1.40946 -0.00000 0.00000 -0.00019 -0.00019 -1.40965 D31 -2.95594 -0.00000 0.00000 -0.00009 -0.00009 -2.95604 D32 -0.86557 -0.00000 0.00000 -0.00009 -0.00009 -0.86566 D33 1.25073 -0.00000 0.00000 -0.00011 -0.00011 1.25063 D34 1.00059 0.00000 0.00000 0.00002 0.00002 1.00061 D35 3.09096 0.00000 0.00000 0.00002 0.00002 3.09098 D36 -1.07592 -0.00000 0.00000 0.00000 0.00000 -1.07592 D37 -1.02637 0.00000 0.00000 0.00006 0.00006 -1.02631 D38 1.06400 0.00000 0.00000 0.00007 0.00007 1.06407 D39 -3.10288 0.00000 0.00000 0.00005 0.00005 -3.10283 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-5.442139D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6363 -DE/DX = 0.0 ! ! R6 R(2,7) 1.432 -DE/DX = 0.0 ! ! R7 R(2,16) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0909 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4582 -DE/DX = 0.0 ! ! R12 R(7,15) 1.0937 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5407 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0939 -DE/DX = 0.0 ! ! R15 R(8,14) 1.1181 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0943 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.3216 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.7022 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.4165 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.5954 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.8429 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.8157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5687 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9631 -DE/DX = 0.0 ! ! A9 A(1,2,16) 112.9732 -DE/DX = 0.0 ! ! A10 A(3,2,7) 91.7679 -DE/DX = 0.0 ! ! A11 A(3,2,16) 104.7143 -DE/DX = 0.0 ! ! A12 A(7,2,16) 111.7293 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6431 -DE/DX = 0.0 ! ! A14 A(2,3,5) 101.4063 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.6663 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.1818 -DE/DX = 0.0 ! ! A17 A(4,3,6) 110.9721 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.4117 -DE/DX = 0.0 ! ! A19 A(2,7,8) 127.7493 -DE/DX = 0.0 ! ! A20 A(2,7,15) 116.299 -DE/DX = 0.0 ! ! A21 A(8,7,15) 115.9099 -DE/DX = 0.0 ! ! A22 A(7,8,9) 116.5342 -DE/DX = 0.0 ! ! A23 A(7,8,13) 112.5787 -DE/DX = 0.0 ! ! A24 A(7,8,14) 99.1478 -DE/DX = 0.0 ! ! A25 A(9,8,13) 113.5595 -DE/DX = 0.0 ! ! A26 A(9,8,14) 108.1905 -DE/DX = 0.0 ! ! A27 A(13,8,14) 105.0008 -DE/DX = 0.0 ! ! A28 A(8,9,10) 109.41 -DE/DX = 0.0 ! ! A29 A(8,9,11) 111.6686 -DE/DX = 0.0 ! ! A30 A(8,9,12) 110.6247 -DE/DX = 0.0 ! ! A31 A(10,9,11) 108.2097 -DE/DX = 0.0 ! ! A32 A(10,9,12) 108.0928 -DE/DX = 0.0 ! ! A33 A(11,9,12) 108.7365 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -175.4706 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -69.4574 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 66.8692 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -53.9007 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) 52.1125 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) -171.5609 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 66.0406 -DE/DX = 0.0 ! ! D8 D(19,1,2,7) 172.0538 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -51.6196 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.6027 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.3221 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 54.0996 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 56.9472 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 173.2278 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -70.3506 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -56.0736 -DE/DX = 0.0 ! ! D17 D(16,2,3,5) 60.2071 -DE/DX = 0.0 ! ! D18 D(16,2,3,6) 176.6287 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -20.3989 -DE/DX = 0.0 ! ! D20 D(1,2,7,15) 162.0649 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 96.1801 -DE/DX = 0.0 ! ! D22 D(3,2,7,15) -81.3561 -DE/DX = 0.0 ! ! D23 D(16,2,7,8) -157.2097 -DE/DX = 0.0 ! ! D24 D(16,2,7,15) 25.2541 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) -142.5895 -DE/DX = 0.0 ! ! D26 D(2,7,8,13) -8.8423 -DE/DX = 0.0 ! ! D27 D(2,7,8,14) 101.6994 -DE/DX = 0.0 ! ! D28 D(15,7,8,9) 34.9549 -DE/DX = 0.0 ! ! D29 D(15,7,8,13) 168.7021 -DE/DX = 0.0 ! ! D30 D(15,7,8,14) -80.7562 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) -169.363 -DE/DX = 0.0 ! ! D32 D(7,8,9,11) -49.5933 -DE/DX = 0.0 ! ! D33 D(7,8,9,12) 71.6617 -DE/DX = 0.0 ! ! D34 D(13,8,9,10) 57.3296 -DE/DX = 0.0 ! ! D35 D(13,8,9,11) 177.0992 -DE/DX = 0.0 ! ! D36 D(13,8,9,12) -61.6457 -DE/DX = 0.0 ! ! D37 D(14,8,9,10) -58.8068 -DE/DX = 0.0 ! ! D38 D(14,8,9,11) 60.9629 -DE/DX = 0.0 ! ! D39 D(14,8,9,12) -177.7821 -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 0.477762D+00 0.121435D+01 0.405063D+01 x -0.182839D+00 -0.464731D+00 -0.155018D+01 y -0.293341D+00 -0.745599D+00 -0.248705D+01 z 0.329813D+00 0.838302D+00 0.279627D+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 0.642153D+02 0.951572D+01 0.105877D+02 aniso 0.242607D+02 0.359507D+01 0.400006D+01 xx 0.657456D+02 0.974249D+01 0.108400D+02 yx -0.127628D+02 -0.189125D+01 -0.210430D+01 yy 0.683774D+02 0.101325D+02 0.112739D+02 zx 0.107315D+01 0.159024D+00 0.176938D+00 zy 0.247362D+01 0.366552D+00 0.407844D+00 zz 0.585227D+02 0.867217D+01 0.964910D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.18602157 -0.57198812 -0.05603365 6 0.69971356 1.43705278 1.94421520 6 3.34007795 2.94672328 1.38713528 1 3.82426343 4.38026115 2.79056267 1 4.72486834 1.41414994 1.52496287 1 3.37853683 3.73571337 -0.51707504 6 -0.70900229 3.74717736 1.99116926 6 -2.13546608 4.89538026 -0.06798170 6 -2.05048107 7.80013960 -0.24773219 1 -3.45429917 8.44394657 -1.61664937 1 -2.46660926 8.69028966 1.57191416 1 -0.19111017 8.43580868 -0.88794427 1 -1.82120124 3.94604008 -1.87719006 1 -4.08496499 4.32741826 0.51628782 1 -0.65486450 4.81691785 3.75866260 1 0.93672170 0.64645815 3.83966590 1 -1.65763014 -1.45205420 0.26674933 1 0.22650990 0.18732235 -1.97820861 1 1.62385015 -2.05013531 0.07010025 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.477762D+00 0.121435D+01 0.405063D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.477762D+00 0.121435D+01 0.405063D+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 0.642153D+02 0.951572D+01 0.105877D+02 aniso 0.242607D+02 0.359507D+01 0.400006D+01 xx 0.684665D+02 0.101457D+02 0.112886D+02 yx -0.102161D+02 -0.151387D+01 -0.168441D+01 yy 0.695454D+02 0.103056D+02 0.114665D+02 zx 0.449558D+01 0.666176D+00 0.741221D+00 zy -0.157220D+01 -0.232977D+00 -0.259221D+00 zz 0.546339D+02 0.809590D+01 0.900791D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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\\1,1\C,0.1433330945,-0.230655482,-0. 1686417995\C,-0.1612562203,-0.092311411,1.318851626\C,1.1166660386,0.5 151734117,2.1405695734\H,0.9610161532,0.6129787322,3.2170776538\H,1.87 07978181,-0.2616046996,1.973412809\H,1.4628481737,1.4554407407,1.70908 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FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 12 minutes 41.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 3.8 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 09:00:34 2021.