Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273163/Gau-423787.inp" -scrdir="/scratch/webmo-1704971/273163/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 423788. 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 22-Aug-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ C5H11(+1) 1-pentyl carbocation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 109.47122 A14 109.47122 D1 -180. D2 -180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 -120. D9 180. D10 -120. D11 60. D12 60. D13 -60. 12 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(1,12) 1.54 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(12,13) 1.09 estimate D2E/DX2 ! ! R15 R(12,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A26 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A27 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(15,1,2,10) 180.0 estimate D2E/DX2 ! ! D6 D(15,1,2,11) -60.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(16,1,2,10) 60.0 estimate D2E/DX2 ! ! D9 D(16,1,2,11) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -120.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 60.0 estimate D2E/DX2 ! ! D12 D(15,1,12,13) 0.0 estimate D2E/DX2 ! ! D13 D(15,1,12,14) 180.0 estimate D2E/DX2 ! ! D14 D(16,1,12,13) 120.0 estimate D2E/DX2 ! ! D15 D(16,1,12,14) -60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D18 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D19 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D20 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D21 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D22 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D23 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D24 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D26 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D29 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D30 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D31 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D33 D(9,3,4,7) 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= 85 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 6 0 -1.451926 0.000000 -0.513333 13 1 0 -1.808429 -0.817500 -1.139991 14 1 0 -2.123085 0.817500 -0.250009 15 1 0 0.513831 -0.889981 -0.363333 16 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 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 H 2.163046 1.090000 2.163046 2.740870 3.737486 11 H 2.163046 1.090000 2.163046 2.740870 3.737486 12 C 1.540000 2.514809 3.875582 5.029619 5.952957 13 H 2.288733 3.334827 4.636328 5.805392 6.710537 14 H 2.288733 2.894811 4.330635 5.312277 6.288802 15 H 1.090000 2.163046 2.740870 4.162607 4.828941 16 H 1.090000 2.163046 2.740870 4.162607 4.828941 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 2.514809 3.080996 3.059760 2.488748 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 1.779963 12 C 5.146374 5.146374 4.162607 4.162607 2.740870 13 H 6.036125 5.790040 4.717900 5.016853 3.722002 14 H 5.203095 5.475622 4.837123 4.526314 2.689207 15 H 4.691553 4.340783 2.514809 3.080996 3.059760 16 H 4.340783 4.691553 3.080996 2.514809 2.488748 11 12 13 14 15 11 H 0.000000 12 C 2.740870 0.000000 13 H 3.308029 1.090000 0.000000 14 H 3.184662 1.090000 1.887935 0.000000 15 H 2.488748 2.163046 2.449763 3.143511 0.000000 16 H 3.059760 2.163046 2.985227 2.640345 1.779963 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.319778 0.537851 -0.043623 2 6 0 0.060667 -0.346185 0.025064 3 6 0 -1.195013 0.543297 -0.035693 4 6 0 -2.454124 -0.340739 0.032994 5 1 0 -3.342884 0.288829 -0.010009 6 1 0 -2.458278 -1.033158 -0.808813 7 1 0 -2.452400 -0.903602 0.966419 8 1 0 -1.190859 1.235716 0.806114 9 1 0 -1.196737 1.106160 -0.969118 10 1 0 0.056513 -1.038604 -0.816743 11 1 0 0.062391 -0.909048 0.958489 12 6 0 2.575458 -0.351631 0.017134 13 1 0 3.295779 -0.223153 0.825051 14 1 0 2.743896 -1.109678 -0.747780 15 1 0 1.323932 1.230270 0.798184 16 1 0 1.318054 1.100714 -0.977048 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9841686 2.0547605 1.9415052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5115448176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 1.70D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.859107801 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0055 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.52686 -10.41303 -10.37429 -10.33286 -10.29809 Alpha occ. eigenvalues -- -1.03364 -0.95255 -0.87937 -0.81084 -0.75559 Alpha occ. eigenvalues -- -0.72483 -0.66418 -0.65285 -0.61416 -0.59495 Alpha occ. eigenvalues -- -0.56178 -0.54466 -0.50489 -0.49995 -0.49468 Alpha virt. eigenvalues -- -0.38356 -0.15752 -0.12975 -0.12665 -0.11632 Alpha virt. eigenvalues -- -0.09607 -0.08637 -0.08096 -0.07557 -0.07115 Alpha virt. eigenvalues -- -0.05530 -0.04726 -0.03943 -0.03147 -0.02841 Alpha virt. eigenvalues -- -0.01748 -0.00931 -0.00063 0.00830 0.01097 Alpha virt. eigenvalues -- 0.02306 0.02732 0.03859 0.04612 0.05128 Alpha virt. eigenvalues -- 0.06854 0.07461 0.08076 0.08640 0.08988 Alpha virt. eigenvalues -- 0.09082 0.11164 0.12402 0.12900 0.15221 Alpha virt. eigenvalues -- 0.15952 0.20986 0.21561 0.24601 0.25419 Alpha virt. eigenvalues -- 0.27439 0.28577 0.30249 0.32022 0.34177 Alpha virt. eigenvalues -- 0.35121 0.35738 0.37313 0.39050 0.39469 Alpha virt. eigenvalues -- 0.40884 0.41805 0.42424 0.42919 0.45255 Alpha virt. eigenvalues -- 0.47136 0.47511 0.48877 0.49423 0.51514 Alpha virt. eigenvalues -- 0.52120 0.53888 0.56258 0.58369 0.59074 Alpha virt. eigenvalues -- 0.61047 0.64964 0.67210 0.71617 0.72870 Alpha virt. eigenvalues -- 0.73966 0.74520 0.76829 0.81368 0.82673 Alpha virt. eigenvalues -- 0.84148 0.85618 0.89598 0.94283 0.96338 Alpha virt. eigenvalues -- 1.00149 1.02603 1.05424 1.06826 1.07403 Alpha virt. eigenvalues -- 1.10318 1.11021 1.17510 1.18676 1.20465 Alpha virt. eigenvalues -- 1.25532 1.29457 1.33024 1.42392 1.45779 Alpha virt. eigenvalues -- 1.51649 1.54384 1.55437 1.57006 1.61148 Alpha virt. eigenvalues -- 1.65332 1.70738 1.75423 1.79116 1.84025 Alpha virt. eigenvalues -- 1.87532 1.92030 1.93929 1.97004 2.01459 Alpha virt. eigenvalues -- 2.03777 2.05664 2.07875 2.09435 2.10454 Alpha virt. eigenvalues -- 2.16360 2.17213 2.20186 2.21168 2.22939 Alpha virt. eigenvalues -- 2.25105 2.27569 2.29825 2.32730 2.36410 Alpha virt. eigenvalues -- 2.43595 2.46775 2.49026 2.51980 2.52248 Alpha virt. eigenvalues -- 2.54645 2.56185 2.58862 2.60792 2.65120 Alpha virt. eigenvalues -- 2.67009 2.73407 2.77594 2.79897 2.94331 Alpha virt. eigenvalues -- 2.97535 2.99429 3.04998 3.06017 3.08684 Alpha virt. eigenvalues -- 3.12500 3.13950 3.16388 3.18276 3.22231 Alpha virt. eigenvalues -- 3.23058 3.26563 3.29619 3.32069 3.34547 Alpha virt. eigenvalues -- 3.36428 3.37468 3.39797 3.40756 3.43871 Alpha virt. eigenvalues -- 3.44864 3.45964 3.47862 3.48845 3.70377 Alpha virt. eigenvalues -- 3.74688 3.83740 4.01425 4.06002 4.09490 Alpha virt. eigenvalues -- 4.10644 4.14139 4.17222 4.18281 4.29813 Alpha virt. eigenvalues -- 4.33439 23.48424 23.69578 23.73411 23.81461 Alpha virt. eigenvalues -- 23.89845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.599458 -0.304102 0.283229 -0.071790 0.000318 -0.000025 2 C -0.304102 5.528615 -0.107864 0.059159 0.016245 -0.010527 3 C 0.283229 -0.107864 5.306637 0.104554 -0.032890 -0.036019 4 C -0.071790 0.059159 0.104554 5.238973 0.395547 0.411971 5 H 0.000318 0.016245 -0.032890 0.395547 0.512029 -0.021825 6 H -0.000025 -0.010527 -0.036019 0.411971 -0.021825 0.545991 7 H -0.000376 -0.014983 -0.033629 0.415507 -0.020986 -0.031627 8 H -0.026248 -0.021355 0.416371 -0.026787 -0.003588 0.006995 9 H -0.015854 -0.032454 0.423244 -0.040030 -0.003343 -0.007215 10 H -0.063195 0.478737 -0.053886 0.014614 -0.000130 0.004321 11 H -0.060358 0.453844 -0.062847 -0.005314 -0.000160 -0.000376 12 C 0.027963 0.161817 -0.090716 -0.029322 -0.000078 0.002303 13 H 0.003576 -0.009979 0.001735 0.000103 -0.000000 0.000000 14 H 0.013845 -0.003927 0.003398 0.001039 0.000000 -0.000015 15 H 0.455280 -0.039259 0.007990 0.004150 -0.000009 0.000002 16 H 0.400689 -0.025352 -0.018541 0.001634 -0.000054 0.000066 7 8 9 10 11 12 1 C -0.000376 -0.026248 -0.015854 -0.063195 -0.060358 0.027963 2 C -0.014983 -0.021355 -0.032454 0.478737 0.453844 0.161817 3 C -0.033629 0.416371 0.423244 -0.053886 -0.062847 -0.090716 4 C 0.415507 -0.026787 -0.040030 0.014614 -0.005314 -0.029322 5 H -0.020986 -0.003588 -0.003343 -0.000130 -0.000160 -0.000078 6 H -0.031627 0.006995 -0.007215 0.004321 -0.000376 0.002303 7 H 0.545471 -0.007367 0.007024 -0.000457 0.004328 0.000381 8 H -0.007367 0.558291 -0.037000 0.006972 -0.007425 0.001809 9 H 0.007024 -0.037000 0.562018 -0.007540 0.007183 0.006392 10 H -0.000457 0.006972 -0.007540 0.533022 -0.036896 -0.031427 11 H 0.004328 -0.007425 0.007183 -0.036896 0.531576 0.020711 12 C 0.000381 0.001809 0.006392 -0.031427 0.020711 5.208293 13 H -0.000001 0.000046 -0.000024 0.000402 -0.000287 0.366504 14 H 0.000007 -0.000006 0.000026 0.003030 -0.000453 0.342361 15 H 0.000064 0.004357 -0.000498 0.006152 -0.006467 -0.077935 16 H 0.000016 -0.000450 0.005229 -0.006958 0.005987 -0.014869 13 14 15 16 1 C 0.003576 0.013845 0.455280 0.400689 2 C -0.009979 -0.003927 -0.039259 -0.025352 3 C 0.001735 0.003398 0.007990 -0.018541 4 C 0.000103 0.001039 0.004150 0.001634 5 H -0.000000 0.000000 -0.000009 -0.000054 6 H 0.000000 -0.000015 0.000002 0.000066 7 H -0.000001 0.000007 0.000064 0.000016 8 H 0.000046 -0.000006 0.004357 -0.000450 9 H -0.000024 0.000026 -0.000498 0.005229 10 H 0.000402 0.003030 0.006152 -0.006958 11 H -0.000287 -0.000453 -0.006467 0.005987 12 C 0.366504 0.342361 -0.077935 -0.014869 13 H 0.431292 -0.015740 -0.003763 0.001900 14 H -0.015740 0.433539 0.003594 -0.002819 15 H -0.003763 0.003594 0.492261 -0.027845 16 H 0.001900 -0.002819 -0.027845 0.469619 Mulliken charges: 1 1 C -0.242409 2 C -0.128614 3 C -0.110767 4 C -0.474008 5 H 0.158924 6 H 0.135981 7 H 0.136627 8 H 0.135386 9 H 0.132841 10 H 0.153239 11 H 0.156956 12 C 0.105814 13 H 0.224234 14 H 0.222120 15 H 0.181928 16 H 0.211748 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151267 2 C 0.181580 3 C 0.157460 4 C -0.042475 12 C 0.552168 Electronic spatial extent (au): = 642.2438 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8877 Y= -0.5471 Z= -0.0650 Tot= 6.9097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4257 YY= -29.0387 ZZ= -28.8851 XY= -2.9333 XZ= 0.3363 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.3575 YY= -8.2556 ZZ= -8.1019 XY= -2.9333 XZ= 0.3363 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.3065 YYY= -0.1337 ZZZ= -0.0941 XYY= 5.6155 XXY= -7.4688 XXZ= 2.3901 XZZ= 6.0879 YZZ= -0.2460 YYZ= -1.1942 XYZ= 1.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.1127 YYYY= -104.5726 ZZZZ= -59.7028 XXXY= -33.2371 XXXZ= 12.5827 YYYX= -4.7352 YYYZ= 2.1149 ZZZX= 0.5751 ZZZY= -0.2875 XXYY= -121.1074 XXZZ= -110.4365 YYZZ= -22.3533 XXYZ= 3.4739 YYXZ= -2.6078 ZZXY= -0.6976 N-N= 1.765115448176D+02 E-N=-8.000478567239D+02 KE= 1.957846717531D+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 -0.051271437 -0.018895842 -0.039420567 2 6 -0.003733534 0.006193948 0.018853289 3 6 0.001148195 -0.001246193 0.006473254 4 6 -0.005913559 -0.000264137 -0.010622934 5 1 0.000531848 -0.000333783 0.001152760 6 1 0.000982587 -0.000330096 0.004003860 7 1 0.001208710 0.000138186 0.004556697 8 1 0.002504424 0.000689751 -0.002322910 9 1 0.001569578 -0.000201281 -0.003604120 10 1 -0.002275371 -0.000573869 0.002384480 11 1 -0.002049036 0.000852874 0.001188782 12 6 0.063363123 0.004851442 0.016604839 13 1 -0.004203648 -0.000304768 0.004460048 14 1 -0.000896321 -0.001859270 -0.000126426 15 1 -0.000149018 0.002166508 -0.003944917 16 1 -0.000816540 0.009116531 0.000363864 ------------------------------------------------------------------- Cartesian Forces: Max 0.063363123 RMS 0.014205860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061910381 RMS 0.007928808 Search for a local minimum. Step number 1 out of a maximum of 85 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 --- 0.03840 0.03840 0.04356 0.04896 0.04896 Eigenvalues --- 0.05410 0.05720 0.05720 0.07655 0.07655 Eigenvalues --- 0.08669 0.11701 0.11701 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21948 0.21983 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 RFO step: Lambda=-1.81768244D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05115018 RMS(Int)= 0.00231596 Iteration 2 RMS(Cart)= 0.00261078 RMS(Int)= 0.00093109 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00093108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.02206 0.00000 0.07273 0.07273 2.98291 R2 2.91018 -0.06191 0.00000 -0.20408 -0.20408 2.70610 R3 2.05980 -0.00052 0.00000 -0.00143 -0.00143 2.05837 R4 2.05980 0.00694 0.00000 0.01894 0.01894 2.07874 R5 2.91018 0.00179 0.00000 0.00592 0.00592 2.91609 R6 2.05980 0.00140 0.00000 0.00382 0.00382 2.06362 R7 2.05980 0.00067 0.00000 0.00182 0.00182 2.06162 R8 2.91018 -0.00091 0.00000 -0.00300 -0.00300 2.90718 R9 2.05980 0.00139 0.00000 0.00380 0.00380 2.06360 R10 2.05980 0.00178 0.00000 0.00485 0.00485 2.06465 R11 2.05980 0.00089 0.00000 0.00242 0.00242 2.06222 R12 2.05980 0.00060 0.00000 0.00164 0.00164 2.06144 R13 2.05980 0.00084 0.00000 0.00228 0.00228 2.06209 R14 2.05980 -0.00096 0.00000 -0.00262 -0.00262 2.05718 R15 2.05980 -0.00087 0.00000 -0.00238 -0.00238 2.05742 A1 1.91063 -0.00693 0.00000 -0.03397 -0.03461 1.87602 A2 1.91063 0.00574 0.00000 0.05036 0.05055 1.96118 A3 1.91063 -0.00036 0.00000 -0.02062 -0.02191 1.88872 A4 1.91063 0.00133 0.00000 0.01417 0.01460 1.92524 A5 1.91063 0.00040 0.00000 -0.02483 -0.02611 1.88453 A6 1.91063 -0.00018 0.00000 0.01489 0.01511 1.92574 A7 1.91063 -0.00397 0.00000 -0.01358 -0.01357 1.89707 A8 1.91063 0.00220 0.00000 0.01690 0.01693 1.92756 A9 1.91063 0.00106 0.00000 0.00181 0.00180 1.91243 A10 1.91063 0.00147 0.00000 0.01074 0.01077 1.92141 A11 1.91063 0.00132 0.00000 0.00300 0.00298 1.91362 A12 1.91063 -0.00209 0.00000 -0.01887 -0.01886 1.89178 A13 1.91063 -0.00058 0.00000 0.00239 0.00236 1.91299 A14 1.91063 0.00063 0.00000 0.00355 0.00349 1.91413 A15 1.91063 -0.00087 0.00000 -0.00803 -0.00810 1.90253 A16 1.91063 0.00058 0.00000 0.00755 0.00753 1.91816 A17 1.91063 0.00197 0.00000 0.01736 0.01738 1.92802 A18 1.91063 -0.00173 0.00000 -0.02282 -0.02288 1.88776 A19 1.91063 -0.00101 0.00000 -0.00987 -0.00974 1.90089 A20 1.91063 0.00500 0.00000 0.03041 0.02999 1.94062 A21 1.91063 0.00577 0.00000 0.03426 0.03384 1.94447 A22 1.91063 -0.00261 0.00000 -0.01842 -0.01830 1.89233 A23 1.91063 -0.00315 0.00000 -0.02235 -0.02221 1.88842 A24 1.91063 -0.00401 0.00000 -0.01403 -0.01493 1.89571 A25 2.09440 0.00364 0.00000 0.02042 0.01606 2.11045 A26 2.09440 -0.00024 0.00000 -0.00137 -0.00574 2.08866 A27 2.09440 -0.00339 0.00000 -0.01905 -0.02348 2.07092 D1 3.14159 0.00109 0.00000 0.01246 0.01210 -3.12949 D2 -1.04720 0.00181 0.00000 0.02765 0.02727 -1.01993 D3 1.04720 0.00125 0.00000 0.01600 0.01562 1.06282 D4 1.04720 0.00019 0.00000 -0.01493 -0.01483 1.03237 D5 3.14159 0.00091 0.00000 0.00026 0.00034 -3.14125 D6 -1.04720 0.00035 0.00000 -0.01139 -0.01131 -1.05851 D7 -1.04720 -0.00289 0.00000 -0.05138 -0.05108 -1.09828 D8 1.04720 -0.00216 0.00000 -0.03619 -0.03591 1.01128 D9 3.14159 -0.00272 0.00000 -0.04784 -0.04756 3.09403 D10 -2.09440 0.00030 0.00000 0.10798 0.10814 -1.98626 D11 1.04720 -0.00333 0.00000 -0.06836 -0.06777 0.97943 D12 0.00000 0.00390 0.00000 0.15753 0.15738 0.15738 D13 3.14159 0.00027 0.00000 -0.01881 -0.01852 3.12307 D14 2.09440 0.00474 0.00000 0.16924 0.16857 2.26296 D15 -1.04720 0.00111 0.00000 -0.00710 -0.00733 -1.05453 D16 3.14159 0.00083 0.00000 0.01254 0.01252 -3.12908 D17 -1.04720 0.00156 0.00000 0.02542 0.02540 -1.02180 D18 1.04720 -0.00070 0.00000 -0.00527 -0.00525 1.04195 D19 1.04720 -0.00034 0.00000 -0.00642 -0.00644 1.04076 D20 -3.14159 0.00039 0.00000 0.00646 0.00645 -3.13515 D21 -1.04720 -0.00187 0.00000 -0.02423 -0.02420 -1.07140 D22 -1.04720 0.00051 0.00000 0.00827 0.00826 -1.03894 D23 1.04720 0.00124 0.00000 0.02115 0.02114 1.06834 D24 3.14159 -0.00102 0.00000 -0.00954 -0.00951 3.13209 D25 3.14159 0.00026 0.00000 0.00148 0.00147 -3.14013 D26 -1.04720 -0.00050 0.00000 -0.00850 -0.00878 -1.05597 D27 1.04720 0.00119 0.00000 0.01392 0.01418 1.06138 D28 1.04720 -0.00051 0.00000 -0.00896 -0.00897 1.03823 D29 3.14159 -0.00127 0.00000 -0.01894 -0.01921 3.12238 D30 -1.04720 0.00042 0.00000 0.00348 0.00375 -1.04345 D31 -1.04720 0.00005 0.00000 0.00374 0.00375 -1.04344 D32 1.04720 -0.00071 0.00000 -0.00624 -0.00649 1.04071 D33 3.14159 0.00098 0.00000 0.01618 0.01647 -3.12512 Item Value Threshold Converged? Maximum Force 0.061910 0.000450 NO RMS Force 0.007929 0.000300 NO Maximum Displacement 0.218611 0.001800 NO RMS Displacement 0.052650 0.001200 NO Predicted change in Energy=-1.033404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000226 -0.011592 -0.047690 2 6 0 -0.023780 0.004879 1.530527 3 6 0 1.430215 0.000040 2.047372 4 6 0 1.431229 -0.002215 3.585784 5 1 0 2.463824 -0.004118 3.938821 6 1 0 0.933168 0.883887 3.981705 7 1 0 0.933578 -0.888319 3.983149 8 1 0 1.950130 -0.884696 1.673985 9 1 0 1.946270 0.884440 1.666288 10 1 0 -0.548372 0.890686 1.894749 11 1 0 -0.546328 -0.879747 1.897378 12 6 0 -1.358641 0.009788 -0.498980 13 1 0 -1.787061 -0.842013 -1.024307 14 1 0 -2.021150 0.811238 -0.176314 15 1 0 0.516932 -0.884157 -0.445300 16 1 0 0.487463 0.911898 -0.393834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578486 0.000000 3 C 2.536590 1.543131 0.000000 4 C 3.905123 2.518170 1.538413 0.000000 5 H 4.686324 3.462388 2.155445 1.091280 0.000000 6 H 4.231818 2.774288 2.184006 1.090869 1.770113 7 H 4.229356 2.780231 2.187021 1.091209 1.767889 8 H 2.743829 2.169848 1.092010 2.168641 2.483703 9 H 2.743661 2.161748 1.092567 2.176210 2.494355 10 H 2.210912 1.092021 2.175166 2.752397 3.748630 11 H 2.199023 1.090962 2.168697 2.744359 3.741020 12 C 1.432007 2.429153 3.776470 4.946597 5.857091 13 H 2.199495 3.217696 4.527155 5.684680 6.588227 14 H 2.186220 2.748275 4.185062 5.170494 6.141184 15 H 1.089242 2.233080 2.798089 4.226511 4.877025 16 H 1.100023 2.187972 2.771238 4.190902 4.849432 6 7 8 9 10 6 H 0.000000 7 H 1.772206 0.000000 8 H 3.080205 2.523019 0.000000 9 H 2.527357 3.088052 1.769157 0.000000 10 H 2.559373 3.118084 3.072983 2.505089 0.000000 11 H 3.105436 2.557466 2.506438 3.062484 1.770436 12 C 5.108129 5.113741 4.058306 4.046708 2.676277 13 H 5.953027 5.699003 4.609685 4.915049 3.613514 14 H 5.101216 5.377736 4.697964 4.375039 2.542576 15 H 4.785144 4.448007 2.558403 3.103183 3.124223 16 H 4.398271 4.753712 3.105322 2.524475 2.512174 11 12 13 14 15 11 H 0.000000 12 C 2.682100 0.000000 13 H 3.174442 1.088612 0.000000 14 H 3.055279 1.088739 1.872732 0.000000 15 H 2.572680 2.078412 2.376007 3.064078 0.000000 16 H 3.086806 2.057416 2.940605 2.520037 1.797034 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.364840 0.535291 -0.030556 2 6 0 0.071766 -0.368539 0.021093 3 6 0 -1.171733 0.543519 -0.034675 4 6 0 -2.445831 -0.316057 0.032551 5 1 0 -3.317340 0.339399 -0.009177 6 1 0 -2.497015 -1.011481 -0.806354 7 1 0 -2.492778 -0.886737 0.961451 8 1 0 -1.151468 1.244290 0.802580 9 1 0 -1.148582 1.120412 -0.962232 10 1 0 0.061708 -1.068121 -0.817354 11 1 0 0.064042 -0.942817 0.948641 12 6 0 2.500655 -0.336043 0.006091 13 1 0 3.178588 -0.335824 0.857843 14 1 0 2.602636 -1.120323 -0.742146 15 1 0 1.406919 1.246101 0.793718 16 1 0 1.375108 1.066076 -0.993993 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9672281 2.1005066 1.9822019 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7000260597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 1.67D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999982 -0.002231 0.000174 0.005515 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.870573846 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0051 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 -0.012660913 -0.005793133 -0.031956725 2 6 -0.000986358 0.001963397 0.016470497 3 6 0.000821224 -0.000596622 0.001874060 4 6 -0.003135780 0.000051050 -0.005014546 5 1 0.000632452 -0.000089498 0.000329686 6 1 0.000515400 0.000146602 0.000883171 7 1 0.000587750 -0.000177806 0.000773409 8 1 0.000588569 0.000698573 -0.000550394 9 1 0.000465501 -0.000558539 -0.000517500 10 1 -0.000466650 -0.000388327 -0.001832609 11 1 -0.001218002 0.000399344 -0.001348878 12 6 0.012210534 -0.005307554 0.019165781 13 1 -0.003274820 0.001969545 -0.001014430 14 1 -0.000766403 0.001995500 -0.006075609 15 1 0.004061156 0.001980126 0.002413789 16 1 0.002626340 0.003707343 0.006400298 ------------------------------------------------------------------- Cartesian Forces: Max 0.031956725 RMS 0.006819027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011577224 RMS 0.002782278 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-1.03D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1202D+00 Trust test= 1.11D+00 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00237 0.00237 0.00395 Eigenvalues --- 0.03771 0.03867 0.04406 0.04845 0.04898 Eigenvalues --- 0.05364 0.05500 0.05669 0.07553 0.07710 Eigenvalues --- 0.08322 0.11638 0.11762 0.12116 0.14922 Eigenvalues --- 0.16000 0.16000 0.16000 0.16173 0.19086 Eigenvalues --- 0.21897 0.21907 0.25391 0.28519 0.28519 Eigenvalues --- 0.30287 0.34754 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34891 RFO step: Lambda=-9.80200943D-03 EMin= 2.28634609D-03 Quartic linear search produced a step of 0.18109. Iteration 1 RMS(Cart)= 0.03958110 RMS(Int)= 0.03320134 Iteration 2 RMS(Cart)= 0.02837402 RMS(Int)= 0.00700262 Iteration 3 RMS(Cart)= 0.00177921 RMS(Int)= 0.00673001 Iteration 4 RMS(Cart)= 0.00000818 RMS(Int)= 0.00673000 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00673000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98291 0.01111 0.01317 0.07747 0.09064 3.07354 R2 2.70610 -0.01158 -0.03696 -0.13654 -0.17349 2.53261 R3 2.05837 -0.00054 -0.00026 -0.00248 -0.00273 2.05563 R4 2.07874 0.00226 0.00343 0.01610 0.01952 2.09827 R5 2.91609 -0.00029 0.00107 0.00136 0.00243 2.91853 R6 2.06362 -0.00070 0.00069 -0.00069 0.00000 2.06362 R7 2.06162 -0.00019 0.00033 0.00015 0.00048 2.06210 R8 2.90718 -0.00303 -0.00054 -0.01380 -0.01434 2.89284 R9 2.06360 -0.00010 0.00069 0.00135 0.00204 2.06564 R10 2.06465 -0.00005 0.00088 0.00198 0.00286 2.06751 R11 2.06222 0.00071 0.00044 0.00347 0.00391 2.06613 R12 2.06144 0.00020 0.00030 0.00142 0.00172 2.06316 R13 2.06209 0.00016 0.00041 0.00155 0.00196 2.06405 R14 2.05718 0.00024 -0.00047 -0.00036 -0.00083 2.05635 R15 2.05742 0.00013 -0.00043 -0.00060 -0.00103 2.05639 A1 1.87602 -0.00869 -0.00627 -0.06256 -0.06909 1.80692 A2 1.96118 0.00034 0.00915 0.00327 0.01394 1.97512 A3 1.88872 -0.00297 -0.00397 -0.06407 -0.06837 1.82035 A4 1.92524 0.00606 0.00264 0.06756 0.06955 1.99479 A5 1.88453 0.00536 -0.00473 0.03847 0.02861 1.91313 A6 1.92574 -0.00021 0.00274 0.01497 0.01565 1.94139 A7 1.89707 -0.00197 -0.00246 -0.01788 -0.02024 1.87683 A8 1.92756 -0.00047 0.00307 -0.00634 -0.00311 1.92445 A9 1.91243 -0.00034 0.00033 -0.00983 -0.00940 1.90303 A10 1.92141 0.00175 0.00195 0.02184 0.02367 1.94508 A11 1.91362 0.00141 0.00054 0.01680 0.01711 1.93073 A12 1.89178 -0.00034 -0.00341 -0.00434 -0.00809 1.88369 A13 1.91299 -0.00142 0.00043 -0.00621 -0.00578 1.90722 A14 1.91413 0.00054 0.00063 0.00433 0.00495 1.91908 A15 1.90253 0.00042 -0.00147 -0.00064 -0.00211 1.90042 A16 1.91816 0.00054 0.00136 0.00578 0.00714 1.92530 A17 1.92802 0.00069 0.00315 0.01144 0.01459 1.94261 A18 1.88776 -0.00075 -0.00414 -0.01478 -0.01895 1.86881 A19 1.90089 -0.00040 -0.00176 -0.00837 -0.00998 1.89092 A20 1.94062 0.00117 0.00543 0.02117 0.02620 1.96681 A21 1.94447 0.00096 0.00613 0.02076 0.02648 1.97096 A22 1.89233 -0.00059 -0.00331 -0.01268 -0.01586 1.87647 A23 1.88842 -0.00061 -0.00402 -0.01523 -0.01910 1.86931 A24 1.89571 -0.00060 -0.00270 -0.00747 -0.01099 1.88471 A25 2.11045 0.00353 0.00291 0.05762 0.02788 2.13833 A26 2.08866 0.00171 -0.00104 0.03585 0.00207 2.09073 A27 2.07092 -0.00453 -0.00425 -0.01549 -0.05383 2.01709 D1 -3.12949 0.00020 0.00219 0.00108 0.00207 -3.12742 D2 -1.01993 0.00081 0.00494 0.01271 0.01643 -1.00350 D3 1.06282 -0.00012 0.00283 -0.00273 -0.00116 1.06166 D4 1.03237 -0.00169 -0.00269 -0.04294 -0.04567 0.98670 D5 -3.14125 -0.00108 0.00006 -0.03131 -0.03131 3.11062 D6 -1.05851 -0.00201 -0.00205 -0.04675 -0.04890 -1.10741 D7 -1.09828 0.00041 -0.00925 -0.01958 -0.02751 -1.12579 D8 1.01128 0.00102 -0.00650 -0.00795 -0.01315 0.99814 D9 3.09403 0.00009 -0.00861 -0.02339 -0.03074 3.06329 D10 -1.98626 -0.00189 0.01958 -0.18039 -0.15792 -2.14418 D11 0.97943 0.00236 -0.01227 0.33477 0.31991 1.29934 D12 0.15738 -0.00334 0.02850 -0.17517 -0.14536 0.01202 D13 3.12307 0.00090 -0.00335 0.33999 0.33247 -2.82764 D14 2.26296 0.00335 0.03053 -0.09266 -0.05811 2.20485 D15 -1.05453 0.00760 -0.00133 0.42251 0.41972 -0.63482 D16 -3.12908 0.00013 0.00227 0.00930 0.01157 -3.11751 D17 -1.02180 0.00024 0.00460 0.01524 0.01984 -1.00196 D18 1.04195 -0.00011 -0.00095 -0.00051 -0.00146 1.04049 D19 1.04076 0.00088 -0.00117 0.01494 0.01391 1.05467 D20 -3.13515 0.00099 0.00117 0.02088 0.02218 -3.11297 D21 -1.07140 0.00064 -0.00438 0.00512 0.00088 -1.07052 D22 -1.03894 -0.00064 0.00150 -0.00349 -0.00213 -1.04107 D23 1.06834 -0.00053 0.00383 0.00245 0.00614 1.07448 D24 3.13209 -0.00088 -0.00172 -0.01331 -0.01516 3.11693 D25 -3.14013 -0.00003 0.00027 -0.00022 0.00005 -3.14008 D26 -1.05597 -0.00031 -0.00159 -0.00826 -0.01009 -1.06606 D27 1.06138 0.00040 0.00257 0.01127 0.01409 1.07547 D28 1.03823 -0.00014 -0.00162 -0.00527 -0.00689 1.03134 D29 3.12238 -0.00042 -0.00348 -0.01331 -0.01703 3.10535 D30 -1.04345 0.00029 0.00068 0.00622 0.00715 -1.03630 D31 -1.04344 0.00002 0.00068 0.00221 0.00289 -1.04056 D32 1.04071 -0.00026 -0.00118 -0.00583 -0.00725 1.03346 D33 -3.12512 0.00044 0.00298 0.01370 0.01693 -3.10820 Item Value Threshold Converged? Maximum Force 0.011577 0.000450 NO RMS Force 0.002782 0.000300 NO Maximum Displacement 0.251155 0.001800 NO RMS Displacement 0.058695 0.001200 NO Predicted change in Energy=-7.801280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028475 -0.044009 -0.067880 2 6 0 -0.053231 -0.010792 1.558041 3 6 0 1.412172 0.002609 2.045528 4 6 0 1.435602 -0.000814 3.576169 5 1 0 2.478482 0.010337 3.904327 6 1 0 0.946272 0.875016 4.006819 7 1 0 0.972836 -0.891543 4.006815 8 1 0 1.942914 -0.869974 1.655963 9 1 0 1.911434 0.888713 1.642334 10 1 0 -0.599151 0.867005 1.910111 11 1 0 -0.572013 -0.898189 1.924294 12 6 0 -1.326470 -0.035400 -0.401445 13 1 0 -1.778330 -0.813485 -1.013426 14 1 0 -1.902294 0.883341 -0.309220 15 1 0 0.531416 -0.885393 -0.470239 16 1 0 0.436540 0.922578 -0.354859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.626449 0.000000 3 C 2.558149 1.544418 0.000000 4 C 3.927401 2.507900 1.530824 0.000000 5 H 4.697468 3.451822 2.142944 1.093348 0.000000 6 H 4.289278 2.789296 2.196547 1.091779 1.762339 7 H 4.280663 2.797325 2.199811 1.092248 1.758084 8 H 2.745947 2.175403 1.093091 2.167947 2.473240 9 H 2.749191 2.162435 1.094079 2.181145 2.491927 10 H 2.251236 1.092021 2.193385 2.769310 3.765980 11 H 2.234684 1.091215 2.182458 2.750362 3.748529 12 C 1.340198 2.336948 3.672775 4.842690 5.746252 13 H 2.132638 3.198864 4.494720 5.661641 6.556175 14 H 2.104619 2.775819 4.160073 5.198031 6.140628 15 H 1.087795 2.284877 2.809513 4.239511 4.871368 16 H 1.110355 2.184088 2.749556 4.159779 4.810652 6 7 8 9 10 6 H 0.000000 7 H 1.766758 0.000000 8 H 3.092702 2.543230 0.000000 9 H 2.553921 3.105004 1.759022 0.000000 10 H 2.604723 3.155916 3.089302 2.524919 0.000000 11 H 3.128315 2.592970 2.529359 3.072464 1.765460 12 C 5.042519 5.045051 3.952001 3.938913 2.585849 13 H 5.956287 5.725193 4.580010 4.854370 3.572336 14 H 5.171324 5.481309 4.660653 4.284054 2.573689 15 H 4.828581 4.498767 2.552118 3.084619 3.164672 16 H 4.391619 4.754245 3.086392 2.482990 2.491151 11 12 13 14 15 11 H 0.000000 12 C 2.592811 0.000000 13 H 3.176882 1.088171 0.000000 14 H 3.151521 1.088193 1.841329 0.000000 15 H 2.636572 2.044251 2.373847 3.012855 0.000000 16 H 3.086569 2.007011 2.890204 2.339608 1.814132 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.405283 0.532459 -0.013270 2 6 0 0.071705 -0.397808 0.025559 3 6 0 -1.152717 0.541227 -0.039480 4 6 0 -2.434026 -0.293597 0.029367 5 1 0 -3.289868 0.385057 -0.019347 6 1 0 -2.524096 -0.996140 -0.801476 7 1 0 -2.524435 -0.858344 0.959900 8 1 0 -1.119900 1.254876 0.787851 9 1 0 -1.105449 1.121140 -0.966020 10 1 0 0.078409 -1.103423 -0.807852 11 1 0 0.065983 -0.973161 0.952752 12 6 0 2.408269 -0.355477 0.028178 13 1 0 3.174702 -0.336580 0.800408 14 1 0 2.646673 -0.943460 -0.855905 15 1 0 1.432127 1.275314 0.780924 16 1 0 1.374773 1.013896 -1.013357 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9723329 2.1451943 2.0232432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9185591390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 1.68D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001910 0.000495 0.003112 Ang= -0.42 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.867049871 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0043 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 0.051266836 0.002957034 -0.004270714 2 6 0.001020553 -0.003022541 0.015807477 3 6 -0.000715998 -0.000320471 -0.002430007 4 6 0.000770076 0.000292545 0.002293792 5 1 0.000120381 0.000159805 -0.000083207 6 1 0.000026927 0.000452041 -0.001539376 7 1 -0.000097864 -0.000411135 -0.002001189 8 1 -0.001124823 0.000275021 0.000613173 9 1 -0.000617642 -0.000322341 0.001542670 10 1 0.001279114 0.000155819 -0.003374559 11 1 0.000589779 0.000144953 -0.001501808 12 6 -0.043113252 0.015242128 -0.041718391 13 1 -0.006594848 -0.007805963 0.012622988 14 1 -0.005176818 -0.003343575 0.009330976 15 1 0.002846528 -0.000952601 0.006329669 16 1 -0.000478948 -0.003500719 0.008378506 ------------------------------------------------------------------- Cartesian Forces: Max 0.051266836 RMS 0.012338046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058102386 RMS 0.007420217 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.52D-03 DEPred=-7.80D-03 R=-4.52D-01 Trust test=-4.52D-01 RLast= 7.15D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00237 0.00237 0.00237 0.02109 Eigenvalues --- 0.03755 0.03952 0.04583 0.04771 0.04895 Eigenvalues --- 0.04956 0.05259 0.05645 0.06405 0.07430 Eigenvalues --- 0.07735 0.11497 0.11714 0.11752 0.14363 Eigenvalues --- 0.16000 0.16000 0.16002 0.16120 0.19234 Eigenvalues --- 0.21842 0.21852 0.25796 0.28519 0.28580 Eigenvalues --- 0.34701 0.34784 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.42949 RFO step: Lambda=-7.24814274D-03 EMin= 2.21959117D-03 Quartic linear search produced a step of -0.61651. Iteration 1 RMS(Cart)= 0.05629242 RMS(Int)= 0.02979703 Iteration 2 RMS(Cart)= 0.02924376 RMS(Int)= 0.00264014 Iteration 3 RMS(Cart)= 0.00157701 RMS(Int)= 0.00200441 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00200441 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00200441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07354 0.00925 -0.05588 0.09703 0.04115 3.11469 R2 2.53261 0.05810 0.10696 -0.04547 0.06149 2.59409 R3 2.05563 -0.00014 0.00169 -0.00325 -0.00156 2.05407 R4 2.09827 -0.00541 -0.01204 0.01046 -0.00157 2.09669 R5 2.91853 -0.00206 -0.00150 -0.00304 -0.00454 2.91399 R6 2.06362 -0.00160 -0.00000 -0.00432 -0.00432 2.05930 R7 2.06210 -0.00090 -0.00029 -0.00149 -0.00178 2.06032 R8 2.89284 -0.00132 0.00884 -0.02105 -0.01221 2.88063 R9 2.06564 -0.00098 -0.00126 -0.00061 -0.00187 2.06378 R10 2.06751 -0.00111 -0.00176 -0.00025 -0.00201 2.06550 R11 2.06613 0.00009 -0.00241 0.00427 0.00186 2.06799 R12 2.06316 -0.00026 -0.00106 0.00117 0.00011 2.06327 R13 2.06405 -0.00041 -0.00121 0.00093 -0.00028 2.06377 R14 2.05635 0.00122 0.00051 0.00184 0.00236 2.05870 R15 2.05639 0.00071 0.00064 0.00085 0.00148 2.05787 A1 1.80692 -0.00364 0.04260 -0.08986 -0.04615 1.76077 A2 1.97512 -0.00461 -0.00859 -0.03532 -0.04389 1.93123 A3 1.82035 -0.00255 0.04215 -0.10190 -0.05885 1.76150 A4 1.99479 0.00476 -0.04288 0.10663 0.06139 2.05618 A5 1.91313 0.00389 -0.01764 0.07576 0.05778 1.97091 A6 1.94139 0.00134 -0.00965 0.02218 0.00799 1.94938 A7 1.87683 0.00059 0.01248 -0.02096 -0.00848 1.86834 A8 1.92445 -0.00200 0.00192 -0.02289 -0.02101 1.90343 A9 1.90303 -0.00044 0.00580 -0.01704 -0.01127 1.89176 A10 1.94508 0.00078 -0.01459 0.03074 0.01600 1.96108 A11 1.93073 -0.00000 -0.01055 0.02455 0.01399 1.94471 A12 1.88369 0.00102 0.00499 0.00452 0.00930 1.89299 A13 1.90722 -0.00045 0.00356 -0.01108 -0.00753 1.89969 A14 1.91908 -0.00020 -0.00305 0.00446 0.00140 1.92048 A15 1.90042 0.00062 0.00130 0.00382 0.00511 1.90554 A16 1.92530 0.00022 -0.00440 0.00615 0.00175 1.92706 A17 1.94261 -0.00059 -0.00900 0.00833 -0.00066 1.94195 A18 1.86881 0.00042 0.01168 -0.01149 0.00019 1.86900 A19 1.89092 0.00063 0.00615 -0.00714 -0.00107 1.88985 A20 1.96681 -0.00169 -0.01615 0.01566 -0.00029 1.96652 A21 1.97096 -0.00242 -0.01633 0.01189 -0.00425 1.96671 A22 1.87647 0.00064 0.00978 -0.01006 -0.00036 1.87611 A23 1.86931 0.00100 0.01178 -0.01154 0.00015 1.86947 A24 1.88471 0.00211 0.00678 -0.00125 0.00594 1.89065 A25 2.13833 0.00372 -0.01719 0.05818 0.03172 2.17005 A26 2.09073 0.00301 -0.00128 0.03290 0.02235 2.11308 A27 2.01709 -0.00258 0.03318 -0.04946 -0.02564 1.99145 D1 -3.12742 -0.00060 -0.00128 -0.01906 -0.01973 3.13603 D2 -1.00350 -0.00049 -0.01013 -0.00837 -0.01785 -1.02135 D3 1.06166 -0.00070 0.00072 -0.02671 -0.02530 1.03636 D4 0.98670 -0.00131 0.02816 -0.06879 -0.04043 0.94627 D5 3.11062 -0.00119 0.01930 -0.05811 -0.03855 3.07207 D6 -1.10741 -0.00140 0.03015 -0.07644 -0.04600 -1.15340 D7 -1.12579 0.00128 0.01696 -0.00976 0.00626 -1.11953 D8 0.99814 0.00140 0.00811 0.00093 0.00814 1.00628 D9 3.06329 0.00119 0.01895 -0.01740 0.00069 3.06398 D10 -2.14418 0.01021 0.09736 0.23925 0.33607 -1.80811 D11 1.29934 -0.00585 -0.19723 0.08214 -0.11489 1.18444 D12 0.01202 0.00471 0.08961 0.19498 0.28291 0.29493 D13 -2.82764 -0.01135 -0.20497 0.03787 -0.16806 -2.99570 D14 2.20485 0.01329 0.03583 0.36730 0.40426 2.60912 D15 -0.63482 -0.00277 -0.25876 0.21020 -0.04670 -0.68152 D16 -3.11751 -0.00058 -0.00713 0.00884 0.00169 -3.11582 D17 -1.00196 -0.00072 -0.01223 0.01220 -0.00005 -1.00201 D18 1.04049 0.00003 0.00090 0.00310 0.00398 1.04448 D19 1.05467 0.00104 -0.00857 0.03206 0.02353 1.07819 D20 -3.11297 0.00090 -0.01367 0.03542 0.02179 -3.09118 D21 -1.07052 0.00165 -0.00054 0.02632 0.02582 -1.04469 D22 -1.04107 -0.00076 0.00131 -0.01050 -0.00922 -1.05029 D23 1.07448 -0.00090 -0.00378 -0.00714 -0.01096 1.06352 D24 3.11693 -0.00015 0.00934 -0.01624 -0.00692 3.11001 D25 -3.14008 -0.00016 -0.00003 -0.00146 -0.00149 -3.14157 D26 -1.06606 0.00002 0.00622 -0.00915 -0.00282 -1.06888 D27 1.07547 -0.00035 -0.00869 0.01040 0.00158 1.07705 D28 1.03134 0.00024 0.00425 -0.00375 0.00050 1.03183 D29 3.10535 0.00042 0.01050 -0.01144 -0.00083 3.10453 D30 -1.03630 0.00006 -0.00441 0.00811 0.00357 -1.03273 D31 -1.04056 -0.00005 -0.00178 0.00131 -0.00046 -1.04102 D32 1.03346 0.00013 0.00447 -0.00638 -0.00179 1.03167 D33 -3.10820 -0.00024 -0.01044 0.01317 0.00261 -3.10558 Item Value Threshold Converged? Maximum Force 0.058102 0.000450 NO RMS Force 0.007420 0.000300 NO Maximum Displacement 0.461239 0.001800 NO RMS Displacement 0.079002 0.001200 NO Predicted change in Energy=-7.202966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024878 -0.016109 -0.123496 2 6 0 -0.040427 0.007337 1.523266 3 6 0 1.414712 0.002738 2.033523 4 6 0 1.401940 -0.013119 3.557752 5 1 0 2.438132 -0.016254 3.909688 6 1 0 0.913306 0.865459 3.983711 7 1 0 0.921321 -0.904916 3.965650 8 1 0 1.943652 -0.871466 1.647931 9 1 0 1.932303 0.885993 1.650585 10 1 0 -0.589802 0.891739 1.845041 11 1 0 -0.582830 -0.876990 1.858615 12 6 0 -1.311826 -0.017208 -0.435942 13 1 0 -1.864197 -0.895023 -0.769349 14 1 0 -1.936933 0.851286 -0.233866 15 1 0 0.627673 -0.851039 -0.471392 16 1 0 0.515802 0.957571 -0.328383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.648223 0.000000 3 C 2.566072 1.542016 0.000000 4 C 3.930380 2.493987 1.524365 0.000000 5 H 4.700039 3.440759 2.137228 1.094333 0.000000 6 H 4.293672 2.774846 2.190646 1.091835 1.762950 7 H 4.279568 2.778921 2.190979 1.092097 1.758854 8 H 2.747959 2.173569 1.092104 2.162782 2.468085 9 H 2.756705 2.163310 1.093015 2.174161 2.484645 10 H 2.253255 1.089733 2.200892 2.778342 3.775659 11 H 2.244813 1.090272 2.189678 2.751844 3.751530 12 C 1.372734 2.335713 3.678677 4.828471 5.739920 13 H 2.181334 3.065367 4.406054 5.492650 6.416826 14 H 2.147850 2.719651 4.134563 5.125586 6.087928 15 H 1.086969 2.271966 2.760972 4.187553 4.813366 16 H 1.109522 2.154284 2.701545 4.102380 4.754464 6 7 8 9 10 6 H 0.000000 7 H 1.770485 0.000000 8 H 3.087781 2.533398 0.000000 9 H 2.546028 3.096606 1.757498 0.000000 10 H 2.614180 3.163613 3.092916 2.529598 0.000000 11 H 3.128991 2.588986 2.535257 3.078519 1.768795 12 C 5.026296 5.014876 3.958587 3.961532 2.559372 13 H 5.779741 5.493581 4.510378 4.841644 3.413450 14 H 5.090386 5.374923 4.644133 4.303876 2.477550 15 H 4.782876 4.447075 2.494744 3.036796 3.144103 16 H 4.331356 4.698087 3.047941 2.434730 2.439358 11 12 13 14 15 11 H 0.000000 12 C 2.556492 0.000000 13 H 2.923769 1.089419 0.000000 14 H 3.032987 1.088979 1.828012 0.000000 15 H 2.625819 2.111442 2.510006 3.087318 0.000000 16 H 3.058687 2.074123 3.048106 2.456855 1.817701 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.411641 0.585489 -0.012160 2 6 0 0.079285 -0.384722 0.000314 3 6 0 -1.154025 0.540658 -0.020468 4 6 0 -2.413623 -0.316551 0.027438 5 1 0 -3.282368 0.348743 0.012261 6 1 0 -2.498998 -0.987443 -0.829720 7 1 0 -2.482164 -0.913838 0.939155 8 1 0 -1.124630 1.222457 0.832161 9 1 0 -1.126760 1.155061 -0.924043 10 1 0 0.114256 -1.048359 -0.863331 11 1 0 0.105372 -0.993254 0.904583 12 6 0 2.414708 -0.351256 0.015506 13 1 0 3.002107 -0.596610 0.899586 14 1 0 2.591333 -1.010769 -0.832858 15 1 0 1.368495 1.306429 0.800173 16 1 0 1.305442 1.075879 -1.001745 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2198309 2.1681624 2.0342114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.6559023618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 1.88D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999833 -0.018181 0.000750 0.001632 Ang= -2.09 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999870 -0.016033 0.000233 -0.001564 Ang= -1.85 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) = -196.877020670 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0048 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 0.030424778 0.016483190 -0.014975525 2 6 -0.007914794 -0.005806095 0.009793336 3 6 -0.000135551 -0.000011869 -0.006447208 4 6 0.000992346 -0.000001520 0.005607290 5 1 -0.000392196 0.000222298 -0.000296725 6 1 -0.000013975 0.000089721 -0.001187018 7 1 -0.000179815 -0.000023440 -0.001366073 8 1 -0.000949102 -0.000231076 0.000414113 9 1 -0.000620496 0.000090646 0.001112461 10 1 0.001888148 0.000621508 -0.000698652 11 1 0.001380130 0.000133371 0.001128729 12 6 -0.023763580 -0.002377141 0.004271925 13 1 0.003038833 -0.002143716 0.001047476 14 1 0.002537094 0.002091782 -0.002994975 15 1 -0.002490858 -0.001714011 0.001904780 16 1 -0.003800962 -0.007423646 0.002686066 ------------------------------------------------------------------- Cartesian Forces: Max 0.030424778 RMS 0.007092786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017182510 RMS 0.002981647 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -6.45D-03 DEPred=-7.20D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 4.2426D-01 2.1491D+00 Trust test= 8.95D-01 RLast= 7.16D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00237 0.00237 0.02095 Eigenvalues --- 0.03267 0.03795 0.04041 0.04847 0.04889 Eigenvalues --- 0.05137 0.05669 0.05933 0.06867 0.07438 Eigenvalues --- 0.07662 0.11279 0.11416 0.11699 0.14536 Eigenvalues --- 0.16000 0.16001 0.16030 0.16117 0.18941 Eigenvalues --- 0.21836 0.21905 0.25600 0.28526 0.28793 Eigenvalues --- 0.34730 0.34804 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.35101 0.50693 RFO step: Lambda=-4.62995073D-03 EMin= 2.14519354D-03 Quartic linear search produced a step of 0.12231. Iteration 1 RMS(Cart)= 0.05846078 RMS(Int)= 0.01525869 Iteration 2 RMS(Cart)= 0.01399463 RMS(Int)= 0.00103514 Iteration 3 RMS(Cart)= 0.00047427 RMS(Int)= 0.00092213 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00092213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11469 0.00822 0.01612 0.05084 0.06696 3.18165 R2 2.59409 0.01718 -0.01370 0.02035 0.00665 2.60074 R3 2.05407 -0.00067 -0.00053 -0.00248 -0.00301 2.05106 R4 2.09669 -0.00869 0.00220 -0.02021 -0.01802 2.07867 R5 2.91399 -0.00194 -0.00026 -0.00600 -0.00625 2.90773 R6 2.05930 -0.00065 -0.00053 -0.00168 -0.00221 2.05709 R7 2.06032 -0.00045 -0.00016 -0.00112 -0.00128 2.05903 R8 2.88063 0.00275 -0.00325 0.00668 0.00343 2.88406 R9 2.06378 -0.00042 0.00002 -0.00062 -0.00060 2.06318 R10 2.06550 -0.00061 0.00010 -0.00094 -0.00084 2.06466 R11 2.06799 -0.00047 0.00071 -0.00045 0.00025 2.06824 R12 2.06327 -0.00038 0.00022 -0.00068 -0.00046 2.06281 R13 2.06377 -0.00041 0.00021 -0.00068 -0.00048 2.06329 R14 2.05870 -0.00013 0.00019 -0.00060 -0.00042 2.05829 R15 2.05787 -0.00034 0.00006 -0.00127 -0.00121 2.05666 A1 1.76077 -0.00818 -0.01410 -0.06185 -0.07617 1.68460 A2 1.93123 0.00016 -0.00366 -0.02628 -0.03014 1.90108 A3 1.76150 0.00366 -0.01556 0.01736 0.00361 1.76510 A4 2.05618 0.00107 0.01602 -0.00688 0.00435 2.06053 A5 1.97091 0.00275 0.01057 0.03639 0.04376 2.01467 A6 1.94938 0.00002 0.00289 0.03081 0.03077 1.98015 A7 1.86834 -0.00294 -0.00351 -0.02087 -0.02441 1.84394 A8 1.90343 0.00047 -0.00295 -0.00136 -0.00438 1.89905 A9 1.89176 0.00222 -0.00253 0.01845 0.01595 1.90771 A10 1.96108 0.00045 0.00485 -0.00200 0.00258 1.96366 A11 1.94471 -0.00031 0.00380 -0.00325 0.00056 1.94528 A12 1.89299 0.00020 0.00015 0.00957 0.00951 1.90250 A13 1.89969 -0.00055 -0.00163 -0.00542 -0.00704 1.89265 A14 1.92048 -0.00017 0.00078 -0.00127 -0.00048 1.91999 A15 1.90554 0.00043 0.00037 0.00117 0.00154 1.90707 A16 1.92706 0.00026 0.00109 0.00264 0.00372 1.93078 A17 1.94195 -0.00039 0.00170 -0.00102 0.00068 1.94264 A18 1.86900 0.00044 -0.00229 0.00403 0.00173 1.87073 A19 1.88985 0.00037 -0.00135 0.00102 -0.00032 1.88953 A20 1.96652 -0.00129 0.00317 -0.00203 0.00110 1.96762 A21 1.96671 -0.00154 0.00272 -0.00263 0.00005 1.96676 A22 1.87611 0.00053 -0.00198 -0.00046 -0.00243 1.87368 A23 1.86947 0.00079 -0.00232 0.00151 -0.00079 1.86867 A24 1.89065 0.00134 -0.00062 0.00283 0.00213 1.89278 A25 2.17005 -0.00386 0.00729 -0.01173 -0.00583 2.16422 A26 2.11308 0.00005 0.00299 0.00545 0.00705 2.12013 A27 1.99145 0.00396 -0.00972 0.01766 0.00655 1.99801 D1 3.13603 -0.00184 -0.00216 -0.04905 -0.05091 3.08512 D2 -1.02135 -0.00278 -0.00017 -0.06469 -0.06444 -1.08579 D3 1.03636 -0.00102 -0.00324 -0.04354 -0.04635 0.99000 D4 0.94627 0.00173 -0.01053 0.00943 -0.00202 0.94425 D5 3.07207 0.00079 -0.00854 -0.00621 -0.01554 3.05653 D6 -1.15340 0.00254 -0.01161 0.01494 0.00254 -1.15086 D7 -1.11953 -0.00031 -0.00260 -0.02411 -0.02634 -1.14587 D8 1.00628 -0.00125 -0.00061 -0.03975 -0.03987 0.96640 D9 3.06398 0.00051 -0.00368 -0.01860 -0.02179 3.04220 D10 -1.80811 0.00265 0.02179 0.16352 0.18464 -1.62346 D11 1.18444 0.00425 0.02508 0.26295 0.28739 1.47184 D12 0.29493 -0.00252 0.01682 0.08213 0.09781 0.39275 D13 -2.99570 -0.00092 0.02011 0.18156 0.20057 -2.79514 D14 2.60912 0.00168 0.04234 0.16279 0.20688 2.81600 D15 -0.68152 0.00329 0.04562 0.26222 0.30964 -0.37188 D16 -3.11582 -0.00072 0.00162 -0.00821 -0.00661 -3.12243 D17 -1.00201 -0.00085 0.00242 -0.00917 -0.00676 -1.00877 D18 1.04448 -0.00017 0.00031 -0.00433 -0.00404 1.04044 D19 1.07819 0.00034 0.00458 0.00818 0.01281 1.09101 D20 -3.09118 0.00021 0.00538 0.00722 0.01266 -3.07852 D21 -1.04469 0.00089 0.00327 0.01206 0.01538 -1.02931 D22 -1.05029 -0.00001 -0.00139 -0.00044 -0.00187 -1.05216 D23 1.06352 -0.00014 -0.00059 -0.00139 -0.00202 1.06150 D24 3.11001 0.00054 -0.00270 0.00344 0.00070 3.11071 D25 -3.14157 -0.00004 -0.00018 0.00201 0.00183 -3.13974 D26 -1.06888 0.00007 -0.00158 0.00088 -0.00073 -1.06961 D27 1.07705 -0.00033 0.00192 0.00105 0.00299 1.08004 D28 1.03183 0.00036 -0.00078 0.00539 0.00462 1.03645 D29 3.10453 0.00047 -0.00218 0.00426 0.00206 3.10659 D30 -1.03273 0.00007 0.00131 0.00444 0.00578 -1.02695 D31 -1.04102 -0.00010 0.00030 -0.00070 -0.00041 -1.04143 D32 1.03167 0.00001 -0.00111 -0.00184 -0.00297 1.02870 D33 -3.10558 -0.00039 0.00239 -0.00166 0.00075 -3.10483 Item Value Threshold Converged? Maximum Force 0.017183 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.426308 0.001800 NO RMS Displacement 0.068382 0.001200 NO Predicted change in Energy=-3.149445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048886 0.026554 -0.156042 2 6 0 -0.048729 0.019930 1.524768 3 6 0 1.406276 0.000620 2.024971 4 6 0 1.391844 -0.034004 3.550691 5 1 0 2.427888 -0.045748 3.903299 6 1 0 0.908975 0.841872 3.988015 7 1 0 0.908282 -0.929099 3.947050 8 1 0 1.927102 -0.871776 1.625393 9 1 0 1.927196 0.886016 1.652908 10 1 0 -0.588929 0.907849 1.848436 11 1 0 -0.593920 -0.865471 1.850416 12 6 0 -1.305735 -0.033717 -0.391504 13 1 0 -1.856832 -0.960789 -0.543757 14 1 0 -1.921980 0.863326 -0.397132 15 1 0 0.660534 -0.810875 -0.476420 16 1 0 0.516845 1.005311 -0.337760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.683656 0.000000 3 C 2.569047 1.538707 0.000000 4 C 3.942978 2.486468 1.526181 0.000000 5 H 4.705649 3.434436 2.138681 1.094467 0.000000 6 H 4.310187 2.767738 2.192842 1.091592 1.761289 7 H 4.299675 2.771999 2.192433 1.091846 1.758245 8 H 2.740111 2.170064 1.091786 2.166826 2.474260 9 H 2.745729 2.161205 1.092572 2.175918 2.486591 10 H 2.280663 1.088566 2.198880 2.776368 3.772664 11 H 2.287965 1.089594 2.186635 2.743270 3.744008 12 C 1.376253 2.292387 3.632566 4.776802 5.690818 13 H 2.181038 2.917163 4.262692 5.308232 6.242790 14 H 2.154675 2.813198 4.205726 5.231819 6.183968 15 H 1.085377 2.279923 2.733426 4.166050 4.784443 16 H 1.099987 2.181710 2.717166 4.118962 4.769003 6 7 8 9 10 6 H 0.000000 7 H 1.771445 0.000000 8 H 3.091142 2.536015 0.000000 9 H 2.547832 3.097728 1.758008 0.000000 10 H 2.612637 3.165470 3.089859 2.523805 0.000000 11 H 3.121386 2.580026 2.531053 3.076157 1.773329 12 C 4.985157 4.952437 3.901468 3.934129 2.533316 13 H 5.606803 5.273917 4.362487 4.749199 3.289677 14 H 5.219606 5.485898 4.681519 4.361116 2.611816 15 H 4.767020 4.431980 2.454695 3.002984 3.149623 16 H 4.346586 4.717495 3.060433 2.442556 2.451873 11 12 13 14 15 11 H 0.000000 12 C 2.494935 0.000000 13 H 2.708522 1.089198 0.000000 14 H 3.131126 1.088336 1.831158 0.000000 15 H 2.644013 2.115987 2.522725 3.078736 0.000000 16 H 3.085731 2.098634 3.089065 2.443676 1.827130 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.426953 0.619961 -0.009943 2 6 0 0.081782 -0.392343 -0.031195 3 6 0 -1.140839 0.541185 0.005417 4 6 0 -2.403085 -0.316634 0.016008 5 1 0 -3.270684 0.350109 0.040128 6 1 0 -2.496621 -0.940595 -0.874776 7 1 0 -2.468181 -0.959208 0.896343 8 1 0 -1.099744 1.175913 0.892788 9 1 0 -1.116700 1.201172 -0.864956 10 1 0 0.114667 -1.000796 -0.933237 11 1 0 0.109730 -1.046825 0.839487 12 6 0 2.373294 -0.378471 0.030611 13 1 0 2.802212 -0.774145 0.950298 14 1 0 2.722474 -0.867630 -0.876733 15 1 0 1.351916 1.287221 0.842804 16 1 0 1.322297 1.132594 -0.977531 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6755119 2.1994426 2.0562408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.7340350349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.03D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999699 -0.024395 0.002166 0.001317 Ang= -2.81 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.880474315 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0050 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 0.020470827 0.014775634 -0.009069383 2 6 -0.011301472 -0.006279351 0.005009545 3 6 0.002122040 0.000481106 -0.005932209 4 6 0.001405723 0.000031396 0.005360783 5 1 -0.000379527 0.000287462 -0.000658128 6 1 -0.000210809 0.000153660 -0.001197941 7 1 -0.000399305 0.000017326 -0.001460183 8 1 -0.000916352 -0.000250712 0.000754268 9 1 -0.000329759 -0.000042355 0.001477513 10 1 0.001471910 0.000628478 -0.000592742 11 1 0.001219443 -0.000051637 0.000780506 12 6 -0.014140126 0.000861488 -0.002293100 13 1 0.003810546 -0.001763256 0.002517642 14 1 0.001360256 0.000661069 0.003185389 15 1 -0.001218235 -0.002711432 0.003570243 16 1 -0.002965159 -0.006798875 -0.001452203 ------------------------------------------------------------------- Cartesian Forces: Max 0.020470827 RMS 0.005237690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012083826 RMS 0.002544198 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.45D-03 DEPred=-3.15D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 7.1352D-01 1.7325D+00 Trust test= 1.10D+00 RLast= 5.78D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00451 0.01429 Eigenvalues --- 0.03296 0.03837 0.04207 0.04844 0.04943 Eigenvalues --- 0.05100 0.05674 0.05868 0.07055 0.07157 Eigenvalues --- 0.07607 0.10860 0.11131 0.11641 0.14412 Eigenvalues --- 0.15267 0.16000 0.16010 0.16069 0.16231 Eigenvalues --- 0.21811 0.21906 0.26023 0.28514 0.28758 Eigenvalues --- 0.34168 0.34773 0.34807 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34858 0.42586 RFO step: Lambda=-6.49026102D-03 EMin= 2.35694603D-03 Quartic linear search produced a step of 0.38473. Iteration 1 RMS(Cart)= 0.08961311 RMS(Int)= 0.00825599 Iteration 2 RMS(Cart)= 0.01672167 RMS(Int)= 0.00470789 Iteration 3 RMS(Cart)= 0.00020087 RMS(Int)= 0.00470600 Iteration 4 RMS(Cart)= 0.00000364 RMS(Int)= 0.00470600 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00470600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18165 0.00398 0.02576 0.11419 0.13995 3.32160 R2 2.60074 0.00826 0.00256 0.00707 0.00963 2.61037 R3 2.05106 0.00035 -0.00116 -0.00330 -0.00446 2.04661 R4 2.07867 -0.00707 -0.00693 -0.04434 -0.05127 2.02741 R5 2.90773 0.00067 -0.00241 -0.00499 -0.00740 2.90034 R6 2.05709 -0.00039 -0.00085 -0.00486 -0.00571 2.05139 R7 2.05903 -0.00033 -0.00049 -0.00288 -0.00337 2.05566 R8 2.88406 0.00203 0.00132 0.00878 0.01011 2.89417 R9 2.06318 -0.00051 -0.00023 -0.00258 -0.00281 2.06037 R10 2.06466 -0.00069 -0.00032 -0.00348 -0.00380 2.06086 R11 2.06824 -0.00057 0.00010 -0.00089 -0.00079 2.06745 R12 2.06281 -0.00026 -0.00018 -0.00124 -0.00141 2.06140 R13 2.06329 -0.00037 -0.00018 -0.00167 -0.00185 2.06144 R14 2.05829 -0.00078 -0.00016 -0.00334 -0.00350 2.05478 R15 2.05666 -0.00024 -0.00047 -0.00240 -0.00287 2.05379 A1 1.68460 -0.01208 -0.02931 -0.19441 -0.22670 1.45790 A2 1.90108 0.00049 -0.01160 -0.07709 -0.09357 1.80752 A3 1.76510 0.00678 0.00139 0.04572 0.05637 1.82147 A4 2.06053 0.00259 0.00167 0.01810 -0.01092 2.04960 A5 2.01467 0.00200 0.01683 0.08851 0.09849 2.11315 A6 1.98015 -0.00101 0.01184 0.05419 0.05967 2.03983 A7 1.84394 -0.00306 -0.00939 -0.05651 -0.06643 1.77751 A8 1.89905 0.00044 -0.00168 -0.01271 -0.01548 1.88357 A9 1.90771 0.00201 0.00613 0.03707 0.04313 1.95084 A10 1.96366 0.00041 0.00099 0.00197 0.00136 1.96501 A11 1.94528 0.00010 0.00022 0.00431 0.00539 1.95067 A12 1.90250 0.00011 0.00366 0.02456 0.02803 1.93052 A13 1.89265 -0.00064 -0.00271 -0.01777 -0.02053 1.87212 A14 1.91999 -0.00007 -0.00019 -0.00003 -0.00025 1.91975 A15 1.90707 0.00080 0.00059 0.01064 0.01109 1.91817 A16 1.93078 0.00020 0.00143 0.00455 0.00594 1.93672 A17 1.94264 -0.00071 0.00026 -0.00775 -0.00745 1.93519 A18 1.87073 0.00045 0.00067 0.01090 0.01153 1.88226 A19 1.88953 -0.00006 -0.00012 -0.00066 -0.00078 1.88875 A20 1.96762 -0.00130 0.00042 -0.00652 -0.00612 1.96150 A21 1.96676 -0.00163 0.00002 -0.00999 -0.00999 1.95677 A22 1.87368 0.00077 -0.00094 0.00228 0.00134 1.87502 A23 1.86867 0.00110 -0.00031 0.00805 0.00775 1.87642 A24 1.89278 0.00134 0.00082 0.00808 0.00887 1.90164 A25 2.16422 -0.00467 -0.00224 -0.03910 -0.04223 2.12199 A26 2.12013 0.00013 0.00271 0.01024 0.01206 2.13219 A27 1.99801 0.00444 0.00252 0.02935 0.03098 2.02899 D1 3.08512 -0.00086 -0.01959 -0.04591 -0.05855 3.02657 D2 -1.08579 -0.00187 -0.02479 -0.08232 -0.09907 -1.18486 D3 0.99000 -0.00030 -0.01783 -0.03850 -0.04833 0.94168 D4 0.94425 0.00189 -0.00078 0.05473 0.04518 0.98943 D5 3.05653 0.00088 -0.00598 0.01833 0.00465 3.06119 D6 -1.15086 0.00245 0.00098 0.06215 0.05540 -1.09546 D7 -1.14587 -0.00060 -0.01014 0.00242 -0.00802 -1.15390 D8 0.96640 -0.00162 -0.01534 -0.03399 -0.04855 0.91786 D9 3.04220 -0.00005 -0.00838 0.00984 0.00220 3.04440 D10 -1.62346 0.00385 0.07104 0.03389 0.09873 -1.52473 D11 1.47184 0.00099 0.11057 0.04809 0.15246 1.62429 D12 0.39275 -0.00238 0.03763 -0.17683 -0.13811 0.25464 D13 -2.79514 -0.00524 0.07716 -0.16263 -0.08438 -2.87952 D14 2.81600 0.00201 0.07959 0.06191 0.14661 2.96262 D15 -0.37188 -0.00086 0.11913 0.07610 0.20034 -0.17154 D16 -3.12243 -0.00087 -0.00254 -0.03267 -0.03523 3.12552 D17 -1.00877 -0.00106 -0.00260 -0.03824 -0.04082 -1.04959 D18 1.04044 -0.00009 -0.00155 -0.01874 -0.02023 1.02021 D19 1.09101 0.00029 0.00493 0.01696 0.02172 1.11272 D20 -3.07852 0.00009 0.00487 0.01139 0.01613 -3.06239 D21 -1.02931 0.00107 0.00592 0.03089 0.03672 -0.99258 D22 -1.05216 -0.00024 -0.00072 -0.01984 -0.02049 -1.07265 D23 1.06150 -0.00043 -0.00078 -0.02541 -0.02608 1.03542 D24 3.11071 0.00054 0.00027 -0.00591 -0.00549 3.10522 D25 -3.13974 -0.00008 0.00070 0.00135 0.00200 -3.13774 D26 -1.06961 0.00005 -0.00028 -0.00019 -0.00053 -1.07014 D27 1.08004 -0.00043 0.00115 -0.00221 -0.00111 1.07893 D28 1.03645 0.00029 0.00178 0.00991 0.01169 1.04814 D29 3.10659 0.00042 0.00079 0.00837 0.00916 3.11574 D30 -1.02695 -0.00006 0.00222 0.00635 0.00858 -1.01837 D31 -1.04143 0.00005 -0.00016 -0.00172 -0.00182 -1.04325 D32 1.02870 0.00018 -0.00114 -0.00326 -0.00436 1.02435 D33 -3.10483 -0.00030 0.00029 -0.00528 -0.00493 -3.10976 Item Value Threshold Converged? Maximum Force 0.012084 0.000450 NO RMS Force 0.002544 0.000300 NO Maximum Displacement 0.564406 0.001800 NO RMS Displacement 0.102600 0.001200 NO Predicted change in Energy=-4.183956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125556 0.101884 -0.246748 2 6 0 -0.079925 0.032109 1.497518 3 6 0 1.374888 -0.010721 1.984623 4 6 0 1.340745 -0.050680 3.515250 5 1 0 2.371928 -0.077547 3.879780 6 1 0 0.865729 0.833054 3.943401 7 1 0 0.836235 -0.941626 3.891644 8 1 0 1.876895 -0.891081 1.582488 9 1 0 1.910998 0.870558 1.630706 10 1 0 -0.597600 0.933926 1.809208 11 1 0 -0.633957 -0.852623 1.803502 12 6 0 -1.249037 -0.034141 -0.257304 13 1 0 -1.724621 -1.011886 -0.245086 14 1 0 -1.915184 0.824144 -0.285021 15 1 0 0.715816 -0.778685 -0.468381 16 1 0 0.589237 1.053316 -0.422245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.757713 0.000000 3 C 2.559791 1.534792 0.000000 4 C 3.956335 2.469089 1.531529 0.000000 5 H 4.701768 3.420348 2.142469 1.094049 0.000000 6 H 4.317385 2.741918 2.192718 1.090844 1.761215 7 H 4.326693 2.742143 2.189398 1.090866 1.762137 8 H 2.720160 2.165327 1.090301 2.174695 2.486854 9 H 2.702499 2.164373 1.090561 2.173792 2.483887 10 H 2.332853 1.085546 2.194046 2.763550 3.758782 11 H 2.385681 1.087809 2.185650 2.733613 3.734571 12 C 1.381347 2.109648 3.451343 4.575960 5.498067 13 H 2.159546 2.613737 3.947264 4.945757 5.888057 14 H 2.165120 2.678234 4.083241 5.080201 6.044662 15 H 1.083019 2.270539 2.653559 4.097541 4.705402 16 H 1.072857 2.275111 2.746350 4.157817 4.792104 6 7 8 9 10 6 H 0.000000 7 H 1.775679 0.000000 8 H 3.093381 2.533324 0.000000 9 H 2.538219 3.090464 1.762628 0.000000 10 H 2.589649 3.148034 3.083046 2.515739 0.000000 11 H 3.109619 2.555332 2.520854 3.078313 1.786927 12 C 4.782278 4.731349 3.727013 3.790631 2.373183 13 H 5.259005 4.865743 4.040487 4.503323 3.045732 14 H 5.060939 5.304034 4.561737 4.279233 2.476666 15 H 4.699361 4.364730 2.359407 2.924830 3.137755 16 H 4.379935 4.759248 3.075337 2.448482 2.530261 11 12 13 14 15 11 H 0.000000 12 C 2.301122 0.000000 13 H 2.326290 1.087343 0.000000 14 H 2.969010 1.086818 1.846325 0.000000 15 H 2.643636 2.111764 2.461701 3.086234 0.000000 16 H 3.175336 2.142199 3.106506 2.518625 1.836948 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.468318 0.706922 -0.027198 2 6 0 0.110548 -0.409012 -0.053825 3 6 0 -1.085746 0.548201 0.036786 4 6 0 -2.355849 -0.306798 -0.000571 5 1 0 -3.219951 0.361554 0.059222 6 1 0 -2.446421 -0.875932 -0.926758 7 1 0 -2.413305 -0.993990 0.844683 8 1 0 -1.031594 1.126243 0.959658 9 1 0 -1.064416 1.249187 -0.798371 10 1 0 0.141283 -0.950086 -0.994413 11 1 0 0.139180 -1.099499 0.786256 12 6 0 2.217632 -0.451520 0.041058 13 1 0 2.449700 -0.924381 0.992300 14 1 0 2.613508 -0.937677 -0.846696 15 1 0 1.322915 1.261971 0.891338 16 1 0 1.379679 1.255843 -0.944722 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3267230 2.3482914 2.1602963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.2499794284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.34D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999787 -0.019301 0.002522 0.006874 Ang= -2.37 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.884136883 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0050 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 -0.003785780 -0.012469616 0.004667783 2 6 -0.012792872 0.002823125 -0.005530097 3 6 0.003556145 -0.000100476 -0.000090545 4 6 0.003464874 -0.000353942 0.002348603 5 1 -0.000770193 0.000030330 -0.000370816 6 1 -0.000522838 0.000082762 -0.000686838 7 1 -0.000448567 0.000017589 -0.000372192 8 1 0.000116333 -0.000310906 0.001226345 9 1 0.000000228 -0.000013824 0.000653381 10 1 0.001202932 0.000544732 0.002816561 11 1 0.001803212 -0.000403383 0.001308551 12 6 0.001331393 0.001185514 -0.004726148 13 1 0.002117424 0.000952094 -0.000107596 14 1 0.001549543 0.000545268 0.004553163 15 1 0.001923551 0.001029318 -0.001753514 16 1 0.001254615 0.006441415 -0.003936641 ------------------------------------------------------------------- Cartesian Forces: Max 0.012792872 RMS 0.003426440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006898516 RMS 0.001795483 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.66D-03 DEPred=-4.18D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 1.2000D+00 1.5337D+00 Trust test= 8.75D-01 RLast= 5.11D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00506 0.02110 Eigenvalues --- 0.02966 0.03977 0.04633 0.04840 0.04987 Eigenvalues --- 0.05154 0.05712 0.05925 0.06812 0.07420 Eigenvalues --- 0.07825 0.08814 0.10548 0.11464 0.12837 Eigenvalues --- 0.14853 0.16001 0.16008 0.16083 0.16160 Eigenvalues --- 0.21801 0.21854 0.25638 0.28528 0.28843 Eigenvalues --- 0.34719 0.34785 0.34808 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34843 Eigenvalues --- 0.35725 0.45045 RFO step: Lambda=-1.97829965D-03 EMin= 2.34788651D-03 Quartic linear search produced a step of -0.06916. Iteration 1 RMS(Cart)= 0.04637362 RMS(Int)= 0.00207812 Iteration 2 RMS(Cart)= 0.00221664 RMS(Int)= 0.00035755 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00035753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32160 0.00171 -0.00968 0.03859 0.02891 3.35051 R2 2.61037 -0.00524 -0.00067 0.00331 0.00265 2.61301 R3 2.04661 0.00057 0.00031 -0.00041 -0.00010 2.04651 R4 2.02741 0.00690 0.00355 0.00436 0.00791 2.03532 R5 2.90034 0.00599 0.00051 0.01453 0.01504 2.91538 R6 2.05139 0.00069 0.00039 0.00007 0.00046 2.05185 R7 2.05566 -0.00022 0.00023 -0.00156 -0.00132 2.05434 R8 2.89417 0.00089 -0.00070 0.00600 0.00530 2.89947 R9 2.06037 -0.00015 0.00019 -0.00115 -0.00095 2.05942 R10 2.06086 -0.00022 0.00026 -0.00164 -0.00138 2.05948 R11 2.06745 -0.00085 0.00005 -0.00245 -0.00239 2.06506 R12 2.06140 0.00003 0.00010 -0.00044 -0.00035 2.06105 R13 2.06144 0.00006 0.00013 -0.00040 -0.00028 2.06116 R14 2.05478 -0.00178 0.00024 -0.00485 -0.00460 2.05018 R15 2.05379 -0.00063 0.00020 -0.00233 -0.00213 2.05166 A1 1.45790 -0.00494 0.01568 -0.06434 -0.04840 1.40950 A2 1.80752 0.00407 0.00647 0.01134 0.01826 1.82578 A3 1.82147 0.00167 -0.00390 0.01240 0.00767 1.82914 A4 2.04960 0.00231 0.00076 0.00781 0.01063 2.06023 A5 2.11315 -0.00128 -0.00681 0.00271 -0.00384 2.10931 A6 2.03983 -0.00133 -0.00413 0.00594 0.00195 2.04178 A7 1.77751 -0.00139 0.00459 -0.02172 -0.01700 1.76051 A8 1.88357 0.00201 0.00107 0.01969 0.02053 1.90410 A9 1.95084 0.00119 -0.00298 0.02195 0.01860 1.96943 A10 1.96501 -0.00097 -0.00009 -0.01470 -0.01456 1.95046 A11 1.95067 -0.00087 -0.00037 -0.01868 -0.01899 1.93168 A12 1.93052 0.00008 -0.00194 0.01292 0.01036 1.94088 A13 1.87212 0.00185 0.00142 0.00288 0.00431 1.87643 A14 1.91975 -0.00003 0.00002 0.00330 0.00333 1.92308 A15 1.91817 -0.00034 -0.00077 0.00312 0.00237 1.92054 A16 1.93672 -0.00118 -0.00041 -0.00769 -0.00811 1.92861 A17 1.93519 -0.00089 0.00052 -0.00838 -0.00788 1.92730 A18 1.88226 0.00058 -0.00080 0.00679 0.00594 1.88821 A19 1.88875 0.00026 0.00005 0.00465 0.00472 1.89347 A20 1.96150 -0.00103 0.00042 -0.01002 -0.00963 1.95186 A21 1.95677 -0.00044 0.00069 -0.00728 -0.00662 1.95015 A22 1.87502 0.00052 -0.00009 0.00537 0.00530 1.88032 A23 1.87642 0.00034 -0.00054 0.00658 0.00605 1.88247 A24 1.90164 0.00044 -0.00061 0.00201 0.00132 1.90297 A25 2.12199 -0.00098 0.00292 -0.01493 -0.01203 2.10996 A26 2.13219 -0.00107 -0.00083 -0.00356 -0.00443 2.12776 A27 2.02899 0.00207 -0.00214 0.01859 0.01642 2.04540 D1 3.02657 0.00104 0.00405 -0.04113 -0.03764 2.98893 D2 -1.18486 0.00011 0.00685 -0.06006 -0.05402 -1.23889 D3 0.94168 0.00230 0.00334 -0.01692 -0.01399 0.92769 D4 0.98943 -0.00026 -0.00312 -0.03541 -0.03786 0.95157 D5 3.06119 -0.00119 -0.00032 -0.05433 -0.05424 3.00694 D6 -1.09546 0.00100 -0.00383 -0.01119 -0.01421 -1.10967 D7 -1.15390 -0.00139 0.00055 -0.05292 -0.05236 -1.20626 D8 0.91786 -0.00232 0.00336 -0.07185 -0.06875 0.84911 D9 3.04440 -0.00012 -0.00015 -0.02871 -0.02871 3.01568 D10 -1.52473 -0.00109 -0.00683 -0.09993 -0.10616 -1.63089 D11 1.62429 -0.00366 -0.01054 -0.11612 -0.12607 1.49822 D12 0.25464 0.00098 0.00955 -0.11979 -0.11045 0.14419 D13 -2.87952 -0.00159 0.00584 -0.13599 -0.13037 -3.00988 D14 2.96262 -0.00009 -0.01014 -0.07636 -0.08687 2.87574 D15 -0.17154 -0.00266 -0.01386 -0.09256 -0.10679 -0.27833 D16 3.12552 0.00024 0.00244 -0.02235 -0.01995 3.10557 D17 -1.04959 -0.00008 0.00282 -0.02800 -0.02522 -1.07481 D18 1.02021 0.00040 0.00140 -0.01575 -0.01439 1.00583 D19 1.11272 -0.00090 -0.00150 -0.02684 -0.02832 1.08440 D20 -3.06239 -0.00123 -0.00112 -0.03249 -0.03359 -3.09598 D21 -0.99258 -0.00075 -0.00254 -0.02024 -0.02276 -1.01535 D22 -1.07265 0.00044 0.00142 -0.01784 -0.01640 -1.08905 D23 1.03542 0.00011 0.00180 -0.02349 -0.02167 1.01375 D24 3.10522 0.00059 0.00038 -0.01124 -0.01084 3.09439 D25 -3.13774 0.00013 -0.00014 0.00431 0.00417 -3.13357 D26 -1.07014 0.00033 0.00004 0.00797 0.00798 -1.06216 D27 1.07893 -0.00020 0.00008 -0.00245 -0.00235 1.07658 D28 1.04814 -0.00030 -0.00081 0.00296 0.00217 1.05031 D29 3.11574 -0.00010 -0.00063 0.00662 0.00598 3.12172 D30 -1.01837 -0.00063 -0.00059 -0.00380 -0.00435 -1.02272 D31 -1.04325 0.00034 0.00013 0.00503 0.00514 -1.03811 D32 1.02435 0.00054 0.00030 0.00869 0.00895 1.03330 D33 -3.10976 0.00001 0.00034 -0.00172 -0.00138 -3.11114 Item Value Threshold Converged? Maximum Force 0.006899 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.281285 0.001800 NO RMS Displacement 0.046247 0.001200 NO Predicted change in Energy=-1.118939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140100 0.112687 -0.267888 2 6 0 -0.099288 0.042746 1.487495 3 6 0 1.361771 -0.028139 1.977770 4 6 0 1.333813 -0.042577 3.511780 5 1 0 2.363000 -0.084386 3.876743 6 1 0 0.873788 0.859214 3.917599 7 1 0 0.806266 -0.915641 3.897944 8 1 0 1.843143 -0.928377 1.596317 9 1 0 1.919497 0.835300 1.615628 10 1 0 -0.590100 0.953978 1.815671 11 1 0 -0.653227 -0.837801 1.803081 12 6 0 -1.232655 -0.050408 -0.237300 13 1 0 -1.677890 -1.037580 -0.302743 14 1 0 -1.908704 0.793070 -0.136171 15 1 0 0.750664 -0.752441 -0.494988 16 1 0 0.577525 1.080356 -0.447604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.773011 0.000000 3 C 2.560331 1.542753 0.000000 4 C 3.966730 2.481691 1.534333 0.000000 5 H 4.707238 3.433297 2.147492 1.092781 0.000000 6 H 4.314383 2.742062 2.188255 1.090660 1.763463 7 H 4.342279 2.747507 2.187079 1.090720 1.764896 8 H 2.731196 2.174388 1.089796 2.170958 2.486547 9 H 2.689992 2.172569 1.089831 2.170043 2.480959 10 H 2.362663 1.085790 2.191033 2.751609 3.747935 11 H 2.412821 1.087109 2.178597 2.738679 3.737022 12 C 1.382747 2.065942 3.411462 4.543393 5.463994 13 H 2.151608 2.619931 3.931825 4.960945 5.891135 14 H 2.162837 2.544261 3.979841 4.951744 5.926285 15 H 1.082964 2.298909 2.648131 4.110738 4.707224 16 H 1.077042 2.297677 2.779612 4.184456 4.821257 6 7 8 9 10 6 H 0.000000 7 H 1.776247 0.000000 8 H 3.086015 2.524434 0.000000 9 H 2.528468 3.084484 1.765435 0.000000 10 H 2.563211 3.127486 3.084161 2.520353 0.000000 11 H 3.111724 2.554335 2.506555 3.074624 1.792935 12 C 4.746335 4.691062 3.686938 3.762165 2.374101 13 H 5.283955 4.881769 4.002003 4.486538 3.104395 14 H 4.917285 5.154108 4.476745 4.210190 2.360994 15 H 4.699311 4.396314 2.366014 2.888216 3.169962 16 H 4.380831 4.787495 3.132796 2.473433 2.549849 11 12 13 14 15 11 H 0.000000 12 C 2.262494 0.000000 13 H 2.350392 1.084908 0.000000 14 H 2.827837 1.085690 1.852646 0.000000 15 H 2.694312 2.119625 2.452782 3.096706 0.000000 16 H 3.203070 2.144669 3.097342 2.522074 1.841566 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.480221 0.720705 -0.049335 2 6 0 0.123944 -0.421199 -0.061039 3 6 0 -1.072252 0.546705 0.050158 4 6 0 -2.353792 -0.295553 0.000822 5 1 0 -3.212875 0.376257 0.070241 6 1 0 -2.439646 -0.849035 -0.935034 7 1 0 -2.408932 -0.996308 0.834831 8 1 0 -1.018380 1.105305 0.984352 9 1 0 -1.053663 1.259581 -0.773975 10 1 0 0.120276 -0.958738 -1.004426 11 1 0 0.142461 -1.107027 0.782229 12 6 0 2.186162 -0.463633 0.055452 13 1 0 2.467236 -0.860614 1.025209 14 1 0 2.472539 -1.040333 -0.818692 15 1 0 1.335033 1.308061 0.848855 16 1 0 1.410251 1.240691 -0.989941 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0632530 2.3728572 2.1770801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.3741245733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.50D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005413 -0.000982 0.002521 Ang= 0.69 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.885177839 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0051 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 -0.005565372 -0.006478539 0.005002185 2 6 -0.005978140 0.001957944 -0.004846368 3 6 0.003053736 -0.001217442 0.001354907 4 6 0.000893644 -0.000234754 -0.000227842 5 1 -0.000382052 -0.000009808 -0.000356948 6 1 -0.000255319 0.000029547 0.000201629 7 1 -0.000175517 0.000025710 0.000332849 8 1 0.000209990 -0.000160305 0.000340769 9 1 -0.000127975 -0.000008872 -0.000348764 10 1 0.000382635 0.000014207 0.000122880 11 1 0.000379702 -0.000581689 0.001310598 12 6 0.004675759 0.001406344 -0.000701981 13 1 0.000103474 0.000009945 0.002049504 14 1 0.000849891 -0.000283584 -0.000846457 15 1 0.001029979 0.001507703 -0.002856796 16 1 0.000905564 0.004023593 -0.000530165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006478539 RMS 0.002220325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005711129 RMS 0.001177265 Search for a local minimum. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.04D-03 DEPred=-1.12D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 2.0182D+00 9.6826D-01 Trust test= 9.30D-01 RLast= 3.23D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00237 0.00238 0.00997 0.01989 Eigenvalues --- 0.02869 0.03969 0.04455 0.04775 0.04947 Eigenvalues --- 0.05249 0.05659 0.05721 0.06632 0.07434 Eigenvalues --- 0.07557 0.08692 0.10143 0.11520 0.11567 Eigenvalues --- 0.14817 0.16001 0.16019 0.16059 0.16185 Eigenvalues --- 0.21626 0.21852 0.25595 0.28131 0.28724 Eigenvalues --- 0.34706 0.34771 0.34808 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34834 0.34922 Eigenvalues --- 0.35103 0.45156 RFO step: Lambda=-1.56171883D-03 EMin= 2.04016919D-03 Quartic linear search produced a step of -0.01549. Iteration 1 RMS(Cart)= 0.08034911 RMS(Int)= 0.00345557 Iteration 2 RMS(Cart)= 0.00456328 RMS(Int)= 0.00044444 Iteration 3 RMS(Cart)= 0.00001701 RMS(Int)= 0.00044421 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35051 -0.00182 -0.00045 0.04181 0.04136 3.39187 R2 2.61301 -0.00571 -0.00004 -0.02508 -0.02512 2.58790 R3 2.04651 -0.00002 0.00000 -0.00049 -0.00049 2.04602 R4 2.03532 0.00407 -0.00012 0.01267 0.01255 2.04786 R5 2.91538 0.00353 -0.00023 0.02580 0.02556 2.94094 R6 2.05185 -0.00012 -0.00001 -0.00100 -0.00101 2.05084 R7 2.05434 0.00066 0.00002 0.00004 0.00006 2.05440 R8 2.89947 -0.00005 -0.00008 0.00391 0.00382 2.90329 R9 2.05942 0.00011 0.00001 -0.00115 -0.00114 2.05828 R10 2.05948 0.00004 0.00002 -0.00185 -0.00183 2.05765 R11 2.06506 -0.00048 0.00004 -0.00337 -0.00333 2.06173 R12 2.06105 0.00021 0.00001 0.00018 0.00018 2.06123 R13 2.06116 0.00018 0.00000 0.00003 0.00004 2.06120 R14 2.05018 -0.00018 0.00007 -0.00538 -0.00531 2.04487 R15 2.05166 -0.00083 0.00003 -0.00444 -0.00441 2.04725 A1 1.40950 -0.00329 0.00075 -0.09834 -0.09743 1.31207 A2 1.82578 0.00264 -0.00028 0.02137 0.02171 1.84749 A3 1.82914 0.00105 -0.00012 0.01437 0.01394 1.84308 A4 2.06023 0.00113 -0.00016 0.02366 0.02296 2.08319 A5 2.10931 -0.00018 0.00006 0.00209 0.00128 2.11059 A6 2.04178 -0.00107 -0.00003 -0.00096 -0.00177 2.04001 A7 1.76051 -0.00071 0.00026 -0.03067 -0.03031 1.73020 A8 1.90410 -0.00003 -0.00032 0.01488 0.01401 1.91811 A9 1.96943 0.00119 -0.00029 0.03135 0.03028 1.99971 A10 1.95046 0.00057 0.00023 -0.00838 -0.00801 1.94245 A11 1.93168 -0.00098 0.00029 -0.02664 -0.02593 1.90575 A12 1.94088 -0.00005 -0.00016 0.01597 0.01501 1.95589 A13 1.87643 0.00057 -0.00007 0.00228 0.00223 1.87866 A14 1.92308 0.00013 -0.00005 0.00560 0.00555 1.92863 A15 1.92054 -0.00044 -0.00004 0.00226 0.00222 1.92275 A16 1.92861 -0.00044 0.00013 -0.00954 -0.00942 1.91919 A17 1.92730 0.00008 0.00012 -0.00785 -0.00774 1.91956 A18 1.88821 0.00010 -0.00009 0.00716 0.00700 1.89521 A19 1.89347 -0.00037 -0.00007 0.00162 0.00155 1.89502 A20 1.95186 0.00015 0.00015 -0.00874 -0.00862 1.94325 A21 1.95015 0.00041 0.00010 -0.00544 -0.00537 1.94478 A22 1.88032 0.00012 -0.00008 0.00616 0.00608 1.88640 A23 1.88247 0.00001 -0.00009 0.00739 0.00730 1.88977 A24 1.90297 -0.00034 -0.00002 0.00007 -0.00002 1.90295 A25 2.10996 0.00036 0.00019 -0.01355 -0.01512 2.09484 A26 2.12776 -0.00066 0.00007 -0.00482 -0.00650 2.12126 A27 2.04540 0.00029 -0.00025 0.01721 0.01520 2.06060 D1 2.98893 -0.00033 0.00058 -0.08914 -0.08883 2.90010 D2 -1.23889 -0.00005 0.00084 -0.10778 -0.10735 -1.34623 D3 0.92769 0.00071 0.00022 -0.05400 -0.05357 0.87411 D4 0.95157 -0.00067 0.00059 -0.09189 -0.09132 0.86025 D5 3.00694 -0.00039 0.00084 -0.11053 -0.10984 2.89710 D6 -1.10967 0.00037 0.00022 -0.05675 -0.05606 -1.16573 D7 -1.20626 -0.00125 0.00081 -0.10830 -0.10754 -1.31381 D8 0.84911 -0.00097 0.00106 -0.12694 -0.12607 0.72305 D9 3.01568 -0.00021 0.00044 -0.07316 -0.07229 2.94339 D10 -1.63089 0.00056 0.00164 0.12336 0.12537 -1.50552 D11 1.49822 -0.00018 0.00195 0.01090 0.01335 1.51157 D12 0.14419 0.00181 0.00171 0.09609 0.09735 0.24153 D13 -3.00988 0.00107 0.00202 -0.01636 -0.01468 -3.02456 D14 2.87574 0.00123 0.00135 0.16338 0.16463 3.04037 D15 -0.27833 0.00048 0.00165 0.05092 0.05261 -0.22573 D16 3.10557 -0.00024 0.00031 -0.04259 -0.04240 3.06317 D17 -1.07481 -0.00035 0.00039 -0.04951 -0.04925 -1.12405 D18 1.00583 -0.00042 0.00022 -0.03577 -0.03566 0.97017 D19 1.08440 -0.00005 0.00044 -0.03987 -0.03947 1.04493 D20 -3.09598 -0.00016 0.00052 -0.04679 -0.04631 3.14089 D21 -1.01535 -0.00024 0.00035 -0.03305 -0.03272 -1.04807 D22 -1.08905 0.00033 0.00025 -0.03469 -0.03429 -1.12334 D23 1.01375 0.00021 0.00034 -0.04161 -0.04113 0.97262 D24 3.09439 0.00014 0.00017 -0.02787 -0.02754 3.06684 D25 -3.13357 0.00014 -0.00006 0.00566 0.00559 -3.12798 D26 -1.06216 0.00014 -0.00012 0.00904 0.00890 -1.05326 D27 1.07658 0.00012 0.00004 -0.00121 -0.00116 1.07543 D28 1.05031 -0.00011 -0.00003 0.00300 0.00298 1.05329 D29 3.12172 -0.00010 -0.00009 0.00638 0.00628 3.12800 D30 -1.02272 -0.00013 0.00007 -0.00387 -0.00377 -1.02650 D31 -1.03811 0.00000 -0.00008 0.00525 0.00516 -1.03295 D32 1.03330 0.00001 -0.00014 0.00863 0.00846 1.04176 D33 -3.11114 -0.00002 0.00002 -0.00162 -0.00159 -3.11274 Item Value Threshold Converged? Maximum Force 0.005711 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.368157 0.001800 NO RMS Displacement 0.081051 0.001200 NO Predicted change in Energy=-9.110262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164188 0.161558 -0.304988 2 6 0 -0.136819 0.065096 1.461860 3 6 0 1.333193 -0.064195 1.956188 4 6 0 1.310886 -0.048621 3.492304 5 1 0 2.336837 -0.124555 3.855598 6 1 0 0.884540 0.880103 3.873684 7 1 0 0.743599 -0.890544 3.891136 8 1 0 1.775023 -0.993904 1.600137 9 1 0 1.928859 0.767945 1.584239 10 1 0 -0.590084 0.987568 1.810255 11 1 0 -0.698385 -0.810559 1.777689 12 6 0 -1.179772 -0.075460 -0.190957 13 1 0 -1.545450 -1.090506 -0.107923 14 1 0 -1.889367 0.733674 -0.066711 15 1 0 0.830275 -0.659925 -0.536821 16 1 0 0.540179 1.162326 -0.482356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.794899 0.000000 3 C 2.555476 1.556281 0.000000 4 C 3.972218 2.496294 1.536357 0.000000 5 H 4.702418 3.447451 2.149116 1.091020 0.000000 6 H 4.300757 2.743046 2.183982 1.090757 1.766021 7 H 4.364641 2.754952 2.185062 1.090740 1.768165 8 H 2.749434 2.189918 1.089194 2.165474 2.481633 9 H 2.655362 2.185406 1.088863 2.165499 2.474283 10 H 2.392796 1.085257 2.196929 2.741653 3.739934 11 H 2.454911 1.087142 2.171688 2.749113 3.741774 12 C 1.369455 1.959416 3.305352 4.446404 5.361301 13 H 2.128229 2.404970 3.687879 4.712305 5.631582 14 H 2.145036 2.419700 3.887622 4.849762 5.829396 15 H 1.082706 2.335734 2.612071 4.103477 4.674365 16 H 1.083682 2.332856 2.842485 4.225908 4.868458 6 7 8 9 10 6 H 0.000000 7 H 1.776332 0.000000 8 H 3.077966 2.514596 0.000000 9 H 2.518877 3.078506 1.768624 0.000000 10 H 2.538464 3.104203 3.092590 2.538581 0.000000 11 H 3.123649 2.559760 2.486541 3.071076 1.801681 12 C 4.657874 4.585542 3.575244 3.677804 2.341498 13 H 5.063728 4.612180 3.735284 4.288132 2.985050 14 H 4.821069 5.023459 4.380714 4.160007 2.296867 15 H 4.671957 4.434805 2.360229 2.782911 3.200066 16 H 4.378734 4.835605 3.242059 2.520869 2.562050 11 12 13 14 15 11 H 0.000000 12 C 2.155846 0.000000 13 H 2.086007 1.082096 0.000000 14 H 2.684195 1.083356 1.856773 0.000000 15 H 2.777850 2.121676 2.452228 3.091856 0.000000 16 H 3.245631 2.138986 3.092782 2.501838 1.846001 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.504833 0.739352 -0.070535 2 6 0 0.153001 -0.441243 -0.090811 3 6 0 -1.038178 0.544058 0.088872 4 6 0 -2.336331 -0.271044 -0.015050 5 1 0 -3.182987 0.408200 0.095059 6 1 0 -2.420134 -0.762004 -0.985455 7 1 0 -2.397773 -1.024502 0.771233 8 1 0 -0.984076 1.034980 1.059652 9 1 0 -1.014669 1.306989 -0.687662 10 1 0 0.111246 -0.938473 -1.054554 11 1 0 0.158674 -1.149291 0.734121 12 6 0 2.103889 -0.481983 0.087199 13 1 0 2.203052 -0.912925 1.074816 14 1 0 2.384713 -1.089663 -0.764577 15 1 0 1.338212 1.364897 0.797326 16 1 0 1.480452 1.226960 -1.038011 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6365917 2.4507225 2.2371493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4659475844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.57D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999948 -0.007986 0.002335 0.005919 Ang= -1.17 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.884138737 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0049 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 0.005477375 0.000425612 0.001836740 2 6 0.004535460 0.002170390 -0.001594607 3 6 0.000535471 -0.000502978 0.003497048 4 6 -0.001311297 0.000302756 -0.002871757 5 1 0.000061661 -0.000094362 0.000225333 6 1 0.000186059 -0.000075286 0.000995448 7 1 0.000175729 0.000006610 0.000868476 8 1 -0.000269686 -0.000110638 -0.001093896 9 1 0.000162889 -0.000063589 -0.001004936 10 1 0.000301931 -0.000158463 -0.000851205 11 1 0.000692086 0.000775469 0.002956506 12 6 -0.004680308 -0.002994203 0.011493011 13 1 -0.004068071 0.000254426 -0.008993629 14 1 -0.001777560 -0.000742142 -0.004501153 15 1 0.000582736 0.001096598 -0.000915819 16 1 -0.000604476 -0.000290202 -0.000045561 ------------------------------------------------------------------- Cartesian Forces: Max 0.011493011 RMS 0.002837010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014925212 RMS 0.002899021 Search for a local minimum. Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 1.04D-03 DEPred=-9.11D-04 R=-1.14D+00 Trust test=-1.14D+00 RLast= 4.07D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00238 0.01605 0.02403 Eigenvalues --- 0.03664 0.03977 0.04664 0.04931 0.04996 Eigenvalues --- 0.05350 0.05714 0.05779 0.06905 0.07431 Eigenvalues --- 0.07911 0.08424 0.09685 0.11516 0.14246 Eigenvalues --- 0.15416 0.15992 0.16005 0.16031 0.16140 Eigenvalues --- 0.21626 0.22315 0.25979 0.27826 0.28771 Eigenvalues --- 0.34248 0.34747 0.34801 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34836 0.34849 Eigenvalues --- 0.34904 0.48722 RFO step: Lambda=-1.17971236D-03 EMin= 2.06544805D-03 Quartic linear search produced a step of -0.66429. Iteration 1 RMS(Cart)= 0.06452219 RMS(Int)= 0.00206210 Iteration 2 RMS(Cart)= 0.00286683 RMS(Int)= 0.00038051 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00038048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39187 0.00014 -0.02748 -0.01481 -0.04229 3.34958 R2 2.58790 0.01076 0.01669 -0.00046 0.01622 2.60412 R3 2.04602 -0.00028 0.00032 0.00087 0.00119 2.04721 R4 2.04786 -0.00047 -0.00833 0.01335 0.00501 2.05288 R5 2.94094 -0.00020 -0.01698 0.01575 -0.00124 2.93971 R6 2.05084 -0.00053 0.00067 -0.00024 0.00043 2.05127 R7 2.05440 -0.00012 -0.00004 0.00147 0.00142 2.05582 R8 2.90329 -0.00077 -0.00254 -0.00034 -0.00288 2.90041 R9 2.05828 0.00034 0.00076 0.00033 0.00108 2.05936 R10 2.05765 0.00038 0.00122 0.00014 0.00136 2.05901 R11 2.06173 0.00014 0.00221 -0.00175 0.00046 2.06219 R12 2.06123 0.00021 -0.00012 0.00069 0.00057 2.06180 R13 2.06120 0.00022 -0.00003 0.00060 0.00058 2.06178 R14 2.04487 0.00045 0.00353 -0.00111 0.00242 2.04729 R15 2.04725 0.00009 0.00293 -0.00204 0.00089 2.04814 A1 1.31207 0.01493 0.06472 0.01579 0.08021 1.39228 A2 1.84749 -0.00219 -0.01442 0.03330 0.01849 1.86597 A3 1.84308 -0.00703 -0.00926 0.00148 -0.00681 1.83626 A4 2.08319 -0.00130 -0.01525 0.01431 -0.00312 2.08007 A5 2.11059 -0.00223 -0.00085 -0.01970 -0.02133 2.08926 A6 2.04001 0.00165 0.00118 -0.01140 -0.01058 2.02943 A7 1.73020 -0.00015 0.02013 -0.00318 0.01687 1.74707 A8 1.91811 -0.00125 -0.00930 0.00149 -0.00750 1.91060 A9 1.99971 0.00255 -0.02011 0.02108 0.00146 2.00118 A10 1.94245 0.00072 0.00532 -0.00208 0.00318 1.94562 A11 1.90575 -0.00157 0.01722 -0.02096 -0.00406 1.90169 A12 1.95589 -0.00028 -0.00997 0.00227 -0.00718 1.94871 A13 1.87866 -0.00007 -0.00148 0.00446 0.00297 1.88164 A14 1.92863 -0.00064 -0.00369 -0.00008 -0.00378 1.92484 A15 1.92275 -0.00016 -0.00147 -0.00212 -0.00361 1.91914 A16 1.91919 0.00065 0.00626 -0.00308 0.00319 1.92237 A17 1.91956 0.00048 0.00514 0.00019 0.00534 1.92490 A18 1.89521 -0.00024 -0.00465 0.00062 -0.00402 1.89119 A19 1.89502 -0.00020 -0.00103 -0.00165 -0.00268 1.89235 A20 1.94325 0.00123 0.00573 0.00016 0.00589 1.94914 A21 1.94478 0.00096 0.00357 0.00150 0.00508 1.94986 A22 1.88640 -0.00059 -0.00404 0.00162 -0.00242 1.88398 A23 1.88977 -0.00057 -0.00485 0.00124 -0.00361 1.88617 A24 1.90295 -0.00092 0.00001 -0.00281 -0.00279 1.90016 A25 2.09484 0.00383 0.01004 0.00581 0.01602 2.11086 A26 2.12126 0.00028 0.00432 -0.00472 -0.00023 2.12103 A27 2.06060 -0.00322 -0.01009 -0.00004 -0.00997 2.05063 D1 2.90010 -0.00045 0.05901 -0.12627 -0.06669 2.83341 D2 -1.34623 -0.00017 0.07131 -0.12961 -0.05768 -1.40391 D3 0.87411 0.00044 0.03559 -0.10834 -0.07254 0.80157 D4 0.86025 -0.00217 0.06066 -0.13913 -0.07895 0.78130 D5 2.89710 -0.00188 0.07297 -0.14246 -0.06994 2.82716 D6 -1.16573 -0.00127 0.03724 -0.12120 -0.08481 -1.25054 D7 -1.31381 0.00085 0.07144 -0.14441 -0.07273 -1.38654 D8 0.72305 0.00114 0.08374 -0.14774 -0.06372 0.65932 D9 2.94339 0.00175 0.04802 -0.12648 -0.07859 2.86480 D10 -1.50552 -0.00724 -0.08328 -0.00561 -0.08951 -1.59502 D11 1.51157 0.00111 -0.00887 0.00444 -0.00504 1.50653 D12 0.24153 -0.00173 -0.06467 0.03887 -0.02565 0.21589 D13 -3.02456 0.00662 0.00975 0.04892 0.05881 -2.96575 D14 3.04037 -0.00774 -0.10936 -0.01955 -0.12844 2.91193 D15 -0.22573 0.00061 -0.03495 -0.00950 -0.04398 -0.26970 D16 3.06317 -0.00114 0.02817 -0.05614 -0.02788 3.03530 D17 -1.12405 -0.00077 0.03271 -0.05719 -0.02438 -1.14843 D18 0.97017 -0.00159 0.02369 -0.05785 -0.03406 0.93611 D19 1.04493 0.00009 0.02622 -0.05546 -0.02923 1.01570 D20 3.14089 0.00046 0.03076 -0.05650 -0.02574 3.11515 D21 -1.04807 -0.00035 0.02174 -0.05716 -0.03542 -1.08348 D22 -1.12334 0.00106 0.02278 -0.04208 -0.01941 -1.14275 D23 0.97262 0.00143 0.02732 -0.04313 -0.01591 0.95671 D24 3.06684 0.00061 0.01830 -0.04378 -0.02559 3.04126 D25 -3.12798 -0.00023 -0.00372 0.00253 -0.00119 -3.12916 D26 -1.05326 -0.00034 -0.00591 0.00358 -0.00233 -1.05559 D27 1.07543 0.00002 0.00077 0.00114 0.00191 1.07733 D28 1.05329 0.00022 -0.00198 0.00171 -0.00027 1.05301 D29 3.12800 0.00011 -0.00417 0.00276 -0.00142 3.12658 D30 -1.02650 0.00047 0.00251 0.00032 0.00282 -1.02368 D31 -1.03295 -0.00018 -0.00343 0.00276 -0.00066 -1.03361 D32 1.04176 -0.00029 -0.00562 0.00381 -0.00180 1.03996 D33 -3.11274 0.00007 0.00106 0.00137 0.00244 -3.11030 Item Value Threshold Converged? Maximum Force 0.014925 0.000450 NO RMS Force 0.002899 0.000300 NO Maximum Displacement 0.306594 0.001800 NO RMS Displacement 0.064178 0.001200 NO Predicted change in Energy=-8.974948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141796 0.182852 -0.264407 2 6 0 -0.123402 0.084165 1.485383 3 6 0 1.343260 -0.088681 1.974258 4 6 0 1.335545 -0.040286 3.508307 5 1 0 2.362297 -0.147956 3.861924 6 1 0 0.950109 0.910500 3.879598 7 1 0 0.743877 -0.851674 3.934872 8 1 0 1.746210 -1.041201 1.630850 9 1 0 1.965394 0.711350 1.574145 10 1 0 -0.553070 1.016041 1.839315 11 1 0 -0.707170 -0.775198 1.808224 12 6 0 -1.205295 -0.106268 -0.237001 13 1 0 -1.555941 -1.130796 -0.270166 14 1 0 -1.950839 0.674982 -0.144842 15 1 0 0.844951 -0.600234 -0.521248 16 1 0 0.469983 1.202404 -0.445878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.772522 0.000000 3 C 2.555166 1.555627 0.000000 4 C 3.963357 2.497246 1.534831 0.000000 5 H 4.697517 3.446814 2.145980 1.091265 0.000000 6 H 4.284346 2.750913 2.187064 1.091060 1.764913 7 H 4.366542 2.761877 2.187561 1.091045 1.766303 8 H 2.768475 2.187021 1.089767 2.166869 2.480955 9 H 2.642933 2.182730 1.089582 2.168559 2.475857 10 H 2.367001 1.085484 2.198793 2.732806 3.734327 11 H 2.436063 1.087895 2.168672 2.757365 3.746031 12 C 1.378041 2.042881 3.374183 4.526318 5.434210 13 H 2.146629 2.571040 3.811668 4.881266 5.778644 14 H 2.153046 2.519171 3.990596 4.965624 5.944287 15 H 1.083337 2.330810 2.595679 4.097748 4.660374 16 H 1.086335 2.309184 2.878641 4.234272 4.895047 6 7 8 9 10 6 H 0.000000 7 H 1.775061 0.000000 8 H 3.082171 2.519744 0.000000 9 H 2.526970 3.083533 1.767114 0.000000 10 H 2.536423 3.092214 3.092312 2.550650 0.000000 11 H 3.143046 2.575659 2.474125 3.067119 1.798124 12 C 4.756676 4.664700 3.615847 3.741928 2.448687 13 H 5.260011 4.800980 3.811310 4.381185 3.172471 14 H 4.966597 5.122132 4.445957 4.277046 2.450910 15 H 4.654118 4.464352 2.374499 2.714096 3.184191 16 H 4.361820 4.846155 3.312902 2.560837 2.510673 11 12 13 14 15 11 H 0.000000 12 C 2.208742 0.000000 13 H 2.273008 1.083379 0.000000 14 H 2.732069 1.083827 1.852697 0.000000 15 H 2.804662 2.127982 2.471602 3.095852 0.000000 16 H 3.221424 2.136073 3.095006 2.495831 1.842766 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.480586 0.718638 -0.099833 2 6 0 0.135653 -0.435852 -0.111732 3 6 0 -1.058748 0.534398 0.116292 4 6 0 -2.354709 -0.277196 -0.016016 5 1 0 -3.200287 0.397061 0.129702 6 1 0 -2.449651 -0.726400 -1.005771 7 1 0 -2.416397 -1.064875 0.736403 8 1 0 -0.996757 0.983590 1.107239 9 1 0 -1.035818 1.333045 -0.624536 10 1 0 0.078551 -0.914784 -1.084172 11 1 0 0.156943 -1.165831 0.694614 12 6 0 2.166207 -0.457949 0.111261 13 1 0 2.363154 -0.815585 1.114765 14 1 0 2.495934 -1.077714 -0.714483 15 1 0 1.312931 1.389212 0.734339 16 1 0 1.477462 1.170046 -1.087935 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9281745 2.3845600 2.1945832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4793550961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.61D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007875 0.001202 0.001941 Ang= -0.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000568 -0.001353 -0.003900 Ang= 0.48 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) = -196.885953368 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513454 0.003220544 0.000804907 2 6 0.003833230 -0.000592365 -0.003557596 3 6 -0.000059033 -0.000820310 0.001954069 4 6 -0.001140823 0.000145994 -0.001488702 5 1 0.000242763 -0.000028811 0.000213820 6 1 0.000208903 -0.000057693 0.000433701 7 1 0.000114069 0.000008238 0.000331722 8 1 -0.000324562 -0.000060272 -0.000774950 9 1 -0.000101351 -0.000034051 -0.000497126 10 1 -0.001490819 0.000077965 -0.003250181 11 1 -0.001144070 0.000223539 0.001241585 12 6 0.001195198 -0.001029793 0.004815475 13 1 -0.000860022 -0.000399958 -0.001092487 14 1 -0.000530333 0.000248145 -0.000456824 15 1 -0.000136287 0.000677621 0.000052582 16 1 -0.000320317 -0.001578795 0.001270004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815475 RMS 0.001422686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005281302 RMS 0.001150245 Search for a local minimum. Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 DE= -7.76D-04 DEPred=-8.97D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 1.0091D+00 1.6290D+00 Trust test= 8.64D-01 RLast= 5.43D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00237 0.00242 0.01897 0.02400 Eigenvalues --- 0.03836 0.03950 0.04793 0.04922 0.05180 Eigenvalues --- 0.05298 0.05711 0.05853 0.06614 0.07480 Eigenvalues --- 0.07987 0.08265 0.10195 0.11575 0.13948 Eigenvalues --- 0.14993 0.15939 0.16008 0.16032 0.16133 Eigenvalues --- 0.21594 0.22664 0.26022 0.28476 0.31910 Eigenvalues --- 0.34698 0.34773 0.34793 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34831 0.34839 0.34857 Eigenvalues --- 0.41376 0.48017 RFO step: Lambda=-9.13138785D-04 EMin= 9.61613631D-04 Quartic linear search produced a step of 0.10052. Iteration 1 RMS(Cart)= 0.09062575 RMS(Int)= 0.00323324 Iteration 2 RMS(Cart)= 0.00449027 RMS(Int)= 0.00010301 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00010295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 -0.00528 -0.00009 -0.00995 -0.01004 3.33954 R2 2.60412 0.00050 -0.00089 -0.00032 -0.00121 2.60290 R3 2.04721 -0.00059 0.00007 -0.00159 -0.00152 2.04569 R4 2.05288 -0.00179 0.00177 0.00391 0.00568 2.05855 R5 2.93971 -0.00085 0.00245 0.01147 0.01391 2.95362 R6 2.05127 -0.00040 -0.00006 -0.00170 -0.00176 2.04951 R7 2.05582 0.00081 0.00015 0.00315 0.00330 2.05912 R8 2.90041 -0.00050 0.00009 -0.00050 -0.00041 2.90000 R9 2.05936 0.00018 -0.00001 0.00057 0.00056 2.05992 R10 2.05901 0.00010 -0.00005 0.00011 0.00006 2.05907 R11 2.06219 0.00030 -0.00029 -0.00093 -0.00122 2.06098 R12 2.06180 0.00002 0.00008 0.00055 0.00063 2.06243 R13 2.06178 0.00006 0.00006 0.00059 0.00065 2.06242 R14 2.04729 0.00069 -0.00029 0.00029 0.00000 2.04729 R15 2.04814 0.00050 -0.00035 -0.00108 -0.00144 2.04670 A1 1.39228 -0.00429 -0.00173 -0.03616 -0.03791 1.35437 A2 1.86597 0.00197 0.00404 0.03147 0.03547 1.90144 A3 1.83626 0.00036 0.00072 -0.00509 -0.00461 1.83166 A4 2.08007 0.00057 0.00199 0.00931 0.01169 2.09176 A5 2.08926 0.00095 -0.00202 -0.00327 -0.00558 2.08368 A6 2.02943 -0.00064 -0.00124 -0.00223 -0.00364 2.02579 A7 1.74707 0.00182 -0.00135 -0.00021 -0.00154 1.74552 A8 1.91060 -0.00309 0.00065 -0.02899 -0.02823 1.88237 A9 2.00118 0.00089 0.00319 0.03314 0.03641 2.03758 A10 1.94562 0.00175 -0.00049 0.01845 0.01792 1.96355 A11 1.90169 -0.00116 -0.00301 -0.01916 -0.02213 1.87956 A12 1.94871 0.00006 0.00079 -0.00202 -0.00110 1.94761 A13 1.88164 -0.00018 0.00052 0.00230 0.00282 1.88446 A14 1.92484 -0.00046 0.00018 -0.00572 -0.00555 1.91930 A15 1.91914 -0.00008 -0.00014 -0.00318 -0.00333 1.91581 A16 1.92237 0.00051 -0.00063 0.00199 0.00137 1.92374 A17 1.92490 0.00034 -0.00024 0.00468 0.00444 1.92934 A18 1.89119 -0.00011 0.00030 -0.00010 0.00018 1.89137 A19 1.89235 -0.00004 -0.00011 -0.00219 -0.00230 1.89005 A20 1.94914 0.00057 -0.00027 0.00351 0.00324 1.95238 A21 1.94986 0.00036 -0.00003 0.00358 0.00355 1.95341 A22 1.88398 -0.00033 0.00037 -0.00134 -0.00097 1.88301 A23 1.88617 -0.00025 0.00037 -0.00101 -0.00063 1.88554 A24 1.90016 -0.00037 -0.00028 -0.00285 -0.00314 1.89702 A25 2.11086 0.00073 0.00009 0.00606 0.00594 2.11680 A26 2.12103 -0.00012 -0.00068 -0.00430 -0.00519 2.11584 A27 2.05063 -0.00058 0.00053 -0.00040 -0.00009 2.05055 D1 2.83341 -0.00091 -0.01563 -0.13908 -0.15496 2.67845 D2 -1.40391 0.00077 -0.01659 -0.12945 -0.14622 -1.55013 D3 0.80157 -0.00101 -0.01268 -0.13049 -0.14341 0.65816 D4 0.78130 -0.00036 -0.01712 -0.13841 -0.15539 0.62591 D5 2.82716 0.00133 -0.01807 -0.12879 -0.14664 2.68052 D6 -1.25054 -0.00046 -0.01416 -0.12982 -0.14383 -1.39438 D7 -1.38654 -0.00086 -0.01812 -0.14983 -0.16792 -1.55446 D8 0.65932 0.00083 -0.01908 -0.14020 -0.15917 0.50015 D9 2.86480 -0.00096 -0.01517 -0.14124 -0.15637 2.70844 D10 -1.59502 -0.00130 0.00361 -0.05085 -0.04713 -1.64216 D11 1.50653 -0.00035 0.00083 -0.00981 -0.00886 1.49766 D12 0.21589 -0.00134 0.00721 -0.03442 -0.02724 0.18864 D13 -2.96575 -0.00040 0.00444 0.00662 0.01102 -2.95473 D14 2.91193 0.00069 0.00364 -0.02548 -0.02192 2.89001 D15 -0.26970 0.00163 0.00087 0.01556 0.01634 -0.25336 D16 3.03530 -0.00107 -0.00706 -0.03872 -0.04580 2.98949 D17 -1.14843 -0.00084 -0.00740 -0.03825 -0.04567 -1.19411 D18 0.93611 -0.00132 -0.00701 -0.04395 -0.05096 0.88515 D19 1.01570 0.00083 -0.00691 -0.01265 -0.01955 0.99615 D20 3.11515 0.00106 -0.00724 -0.01218 -0.01942 3.09574 D21 -1.08348 0.00058 -0.00685 -0.01787 -0.02470 -1.10819 D22 -1.14275 0.00038 -0.00540 -0.00910 -0.01450 -1.15724 D23 0.95671 0.00061 -0.00573 -0.00863 -0.01436 0.94234 D24 3.04126 0.00013 -0.00534 -0.01433 -0.01965 3.02160 D25 -3.12916 -0.00015 0.00044 -0.00461 -0.00417 -3.13333 D26 -1.05559 -0.00023 0.00066 -0.00555 -0.00489 -1.06049 D27 1.07733 -0.00003 0.00008 -0.00412 -0.00405 1.07328 D28 1.05301 0.00023 0.00027 -0.00023 0.00005 1.05306 D29 3.12658 0.00014 0.00049 -0.00117 -0.00068 3.12590 D30 -1.02368 0.00035 -0.00010 0.00026 0.00016 -1.02351 D31 -1.03361 -0.00016 0.00045 -0.00432 -0.00387 -1.03748 D32 1.03996 -0.00025 0.00067 -0.00526 -0.00460 1.03537 D33 -3.11030 -0.00005 0.00008 -0.00384 -0.00375 -3.11405 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.268890 0.001800 NO RMS Displacement 0.090853 0.001200 NO Predicted change in Energy=-5.601660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145762 0.246139 -0.265480 2 6 0 -0.134311 0.134578 1.475825 3 6 0 1.324267 -0.134336 1.968947 4 6 0 1.329837 -0.046729 3.501050 5 1 0 2.347438 -0.225286 3.850422 6 1 0 1.022856 0.939750 3.852847 7 1 0 0.680322 -0.797506 3.954470 8 1 0 1.649639 -1.123615 1.646922 9 1 0 2.000194 0.605539 1.541200 10 1 0 -0.516650 1.091828 1.813078 11 1 0 -0.757664 -0.690059 1.820387 12 6 0 -1.166606 -0.167378 -0.202875 13 1 0 -1.428731 -1.217271 -0.255130 14 1 0 -1.975469 0.545184 -0.097868 15 1 0 0.919883 -0.457944 -0.542757 16 1 0 0.366937 1.297108 -0.447706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.767209 0.000000 3 C 2.554663 1.562989 0.000000 4 C 3.959110 2.505621 1.534615 0.000000 5 H 4.691510 3.453591 2.143618 1.090622 0.000000 6 H 4.267435 2.763616 2.189426 1.091393 1.764038 7 H 4.379832 2.770576 2.190151 1.091388 1.765655 8 H 2.791980 2.189703 1.090064 2.167890 2.479785 9 H 2.613844 2.186821 1.089614 2.171599 2.478579 10 H 2.339740 1.084551 2.217375 2.748649 3.753473 11 H 2.458351 1.089642 2.159939 2.756113 3.738812 12 C 1.377398 1.993700 3.304898 4.468315 5.364799 13 H 2.149582 2.549357 3.701117 4.805075 5.665602 14 H 2.148754 2.456618 3.952434 4.922156 5.905095 15 H 1.082533 2.353099 2.564548 4.085282 4.625156 16 H 1.089340 2.302758 2.967445 4.280858 4.971315 6 7 8 9 10 6 H 0.000000 7 H 1.773617 0.000000 8 H 3.084872 2.524025 0.000000 9 H 2.531915 3.087794 1.767496 0.000000 10 H 2.560051 3.096431 3.102999 2.577769 0.000000 11 H 3.155538 2.575589 2.452177 3.059788 1.798128 12 C 4.740079 4.592572 3.502481 3.697001 2.464165 13 H 5.247713 4.727054 3.619798 4.278664 3.231302 14 H 4.975318 5.027672 4.355524 4.300707 2.465500 15 H 4.613619 4.516386 2.402156 2.577003 3.164708 16 H 4.364939 4.885159 3.448578 2.664872 2.435983 11 12 13 14 15 11 H 0.000000 12 C 2.129323 0.000000 13 H 2.244116 1.083381 0.000000 14 H 2.586229 1.083066 1.851999 0.000000 15 H 2.907317 2.133866 2.485014 3.096329 0.000000 16 H 3.218355 2.134576 3.095741 2.484883 1.842550 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.487826 0.720231 -0.139765 2 6 0 0.149316 -0.433182 -0.172271 3 6 0 -1.040089 0.521132 0.170567 4 6 0 -2.345978 -0.261120 -0.023805 5 1 0 -3.180146 0.402815 0.206001 6 1 0 -2.464620 -0.604669 -1.052899 7 1 0 -2.407272 -1.123618 0.642128 8 1 0 -0.956491 0.864539 1.201743 9 1 0 -1.014715 1.391603 -0.484334 10 1 0 0.081932 -0.836073 -1.176955 11 1 0 0.165514 -1.224398 0.576749 12 6 0 2.113432 -0.467631 0.168172 13 1 0 2.273762 -0.768977 1.196374 14 1 0 2.462231 -1.136518 -0.608977 15 1 0 1.304106 1.449979 0.638434 16 1 0 1.548655 1.108737 -1.155651 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6547855 2.4198402 2.2347639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.9926293509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.72D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999945 -0.009988 0.001175 0.003040 Ang= -1.20 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.886764798 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026024 0.007472687 -0.000733724 2 6 0.009267565 -0.002602725 -0.003961068 3 6 -0.003617754 -0.000092258 0.002463494 4 6 -0.000546303 0.000193396 -0.001686301 5 1 0.000470249 -0.000008153 0.000703614 6 1 0.000269546 -0.000099966 -0.000016151 7 1 0.000154239 -0.000098203 -0.000130067 8 1 -0.000287225 -0.000038595 -0.000878043 9 1 -0.000030330 -0.000035785 0.000000920 10 1 -0.001908380 0.000120108 -0.002923135 11 1 -0.001972448 0.000580490 0.001578658 12 6 0.000053994 -0.001329995 0.003746071 13 1 -0.000366306 -0.000531223 -0.000442977 14 1 -0.001100784 0.000164344 -0.000598008 15 1 -0.000337750 -0.000218892 0.001087717 16 1 -0.000074338 -0.003475230 0.001789003 ------------------------------------------------------------------- Cartesian Forces: Max 0.009267565 RMS 0.002246973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004933913 RMS 0.001262975 Search for a local minimum. Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.11D-04 DEPred=-5.60D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 1.6971D+00 1.4375D+00 Trust test= 1.45D+00 RLast= 4.79D-01 DXMaxT set to 1.44D+00 ITU= 1 1 -1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00237 0.00249 0.01931 0.02321 Eigenvalues --- 0.03448 0.03931 0.04202 0.04895 0.04987 Eigenvalues --- 0.05288 0.05711 0.05915 0.06500 0.07459 Eigenvalues --- 0.07606 0.08111 0.09749 0.11594 0.13929 Eigenvalues --- 0.14926 0.16002 0.16029 0.16095 0.17084 Eigenvalues --- 0.21564 0.23058 0.26122 0.28471 0.30425 Eigenvalues --- 0.34673 0.34770 0.34801 0.34812 0.34813 Eigenvalues --- 0.34813 0.34827 0.34839 0.34850 0.34896 Eigenvalues --- 0.37943 0.49728 RFO step: Lambda=-1.18521763D-03 EMin= 5.80477601D-04 Quartic linear search produced a step of 0.69262. Iteration 1 RMS(Cart)= 0.09329963 RMS(Int)= 0.00332510 Iteration 2 RMS(Cart)= 0.00473997 RMS(Int)= 0.00041611 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00041609 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33954 -0.00493 -0.00695 -0.03656 -0.04351 3.29603 R2 2.60290 0.00198 -0.00084 0.00196 0.00112 2.60403 R3 2.04569 -0.00038 -0.00105 -0.00164 -0.00270 2.04300 R4 2.05855 -0.00367 0.00393 -0.00474 -0.00080 2.05775 R5 2.95362 -0.00317 0.00964 -0.00399 0.00565 2.95927 R6 2.04951 -0.00013 -0.00122 -0.00082 -0.00205 2.04746 R7 2.05912 0.00119 0.00229 0.00703 0.00931 2.06844 R8 2.90000 -0.00113 -0.00028 -0.00601 -0.00630 2.89371 R9 2.05992 0.00021 0.00039 0.00155 0.00194 2.06186 R10 2.05907 -0.00004 0.00004 0.00034 0.00038 2.05945 R11 2.06098 0.00067 -0.00084 0.00161 0.00077 2.06175 R12 2.06243 -0.00017 0.00044 -0.00006 0.00038 2.06281 R13 2.06242 -0.00008 0.00045 0.00034 0.00079 2.06322 R14 2.04729 0.00063 0.00000 0.00225 0.00225 2.04954 R15 2.04670 0.00087 -0.00100 0.00197 0.00098 2.04767 A1 1.35437 -0.00282 -0.02626 -0.02138 -0.04759 1.30679 A2 1.90144 0.00028 0.02457 0.01948 0.04393 1.94537 A3 1.83166 0.00041 -0.00319 -0.01131 -0.01460 1.81705 A4 2.09176 -0.00016 0.00810 -0.00035 0.00866 2.10043 A5 2.08368 0.00127 -0.00387 0.00623 0.00138 2.08506 A6 2.02579 -0.00017 -0.00252 -0.00031 -0.00298 2.02281 A7 1.74552 0.00351 -0.00107 0.03123 0.02960 1.77512 A8 1.88237 -0.00333 -0.01956 -0.05257 -0.07187 1.81050 A9 2.03758 0.00042 0.02522 0.03253 0.05823 2.09581 A10 1.96355 0.00131 0.01241 0.03469 0.04798 2.01152 A11 1.87956 -0.00146 -0.01533 -0.01328 -0.02975 1.84981 A12 1.94761 0.00002 -0.00076 -0.02323 -0.02294 1.92467 A13 1.88446 0.00043 0.00196 0.00778 0.00975 1.89422 A14 1.91930 -0.00067 -0.00384 -0.01097 -0.01488 1.90442 A15 1.91581 -0.00004 -0.00231 -0.00392 -0.00633 1.90948 A16 1.92374 0.00039 0.00095 0.00611 0.00711 1.93085 A17 1.92934 -0.00012 0.00308 0.00465 0.00774 1.93707 A18 1.89137 0.00001 0.00013 -0.00379 -0.00382 1.88755 A19 1.89005 0.00074 -0.00159 0.00463 0.00303 1.89308 A20 1.95238 -0.00000 0.00224 0.00295 0.00518 1.95756 A21 1.95341 -0.00027 0.00246 0.00165 0.00409 1.95750 A22 1.88301 -0.00038 -0.00067 -0.00405 -0.00473 1.87828 A23 1.88554 -0.00026 -0.00044 -0.00367 -0.00411 1.88143 A24 1.89702 0.00016 -0.00217 -0.00194 -0.00413 1.89290 A25 2.11680 -0.00015 0.00411 0.00523 0.00847 2.12527 A26 2.11584 0.00070 -0.00359 0.00136 -0.00310 2.11274 A27 2.05055 -0.00055 -0.00006 -0.00652 -0.00745 2.04310 D1 2.67845 -0.00115 -0.10733 -0.04990 -0.15714 2.52131 D2 -1.55013 0.00069 -0.10127 -0.01639 -0.11836 -1.66849 D3 0.65816 -0.00184 -0.09933 -0.06834 -0.16889 0.48927 D4 0.62591 -0.00019 -0.10762 -0.04237 -0.14896 0.47695 D5 2.68052 0.00165 -0.10156 -0.00886 -0.11019 2.57033 D6 -1.39438 -0.00088 -0.09962 -0.06081 -0.16072 -1.55510 D7 -1.55446 -0.00040 -0.11631 -0.04617 -0.16148 -1.71595 D8 0.50015 0.00144 -0.11025 -0.01266 -0.12271 0.37744 D9 2.70844 -0.00108 -0.10830 -0.06461 -0.17324 2.53520 D10 -1.64216 -0.00025 -0.03264 -0.02530 -0.05783 -1.69999 D11 1.49766 0.00040 -0.00614 0.02137 0.01531 1.51297 D12 0.18864 -0.00143 -0.01887 -0.01421 -0.03307 0.15557 D13 -2.95473 -0.00078 0.00763 0.03246 0.04007 -2.91466 D14 2.89001 0.00093 -0.01518 -0.00011 -0.01536 2.87465 D15 -0.25336 0.00158 0.01132 0.04656 0.05778 -0.19558 D16 2.98949 -0.00098 -0.03173 0.01927 -0.01207 2.97742 D17 -1.19411 -0.00063 -0.03163 0.02500 -0.00632 -1.20043 D18 0.88515 -0.00106 -0.03530 0.01119 -0.02368 0.86147 D19 0.99615 0.00047 -0.01354 0.04973 0.03597 1.03212 D20 3.09574 0.00081 -0.01345 0.05545 0.04171 3.13745 D21 -1.10819 0.00038 -0.01711 0.04165 0.02435 -1.08383 D22 -1.15724 0.00061 -0.01004 0.06578 0.05560 -1.10164 D23 0.94234 0.00096 -0.00995 0.07151 0.06135 1.00370 D24 3.02160 0.00053 -0.01361 0.05770 0.04399 3.06560 D25 -3.13333 -0.00016 -0.00289 -0.00057 -0.00347 -3.13680 D26 -1.06049 -0.00016 -0.00339 -0.00084 -0.00425 -1.06473 D27 1.07328 -0.00015 -0.00281 -0.00001 -0.00282 1.07046 D28 1.05306 0.00016 0.00003 0.00441 0.00443 1.05749 D29 3.12590 0.00017 -0.00047 0.00414 0.00366 3.12956 D30 -1.02351 0.00017 0.00011 0.00497 0.00508 -1.01843 D31 -1.03748 -0.00002 -0.00268 0.00223 -0.00044 -1.03791 D32 1.03537 -0.00001 -0.00318 0.00196 -0.00121 1.03415 D33 -3.11405 -0.00001 -0.00260 0.00279 0.00021 -3.11384 Item Value Threshold Converged? Maximum Force 0.004934 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.260026 0.001800 NO RMS Displacement 0.093866 0.001200 NO Predicted change in Energy=-1.082268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143651 0.302355 -0.274363 2 6 0 -0.120880 0.194998 1.446299 3 6 0 1.311664 -0.165374 1.966142 4 6 0 1.313542 -0.068207 3.494339 5 1 0 2.313284 -0.314683 3.855047 6 1 0 1.075268 0.938317 3.843204 7 1 0 0.611609 -0.767934 3.952285 8 1 0 1.564294 -1.177057 1.644963 9 1 0 2.038065 0.520408 1.530548 10 1 0 -0.474761 1.183352 1.714309 11 1 0 -0.790098 -0.570384 1.851788 12 6 0 -1.119284 -0.231574 -0.137329 13 1 0 -1.297124 -1.299828 -0.196520 14 1 0 -1.987754 0.407584 -0.030624 15 1 0 0.969354 -0.321406 -0.587297 16 1 0 0.256872 1.369433 -0.459459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.744185 0.000000 3 C 2.569609 1.565978 0.000000 4 C 3.963468 2.514222 1.531284 0.000000 5 H 4.705324 3.462224 2.143245 1.091030 0.000000 6 H 4.269276 2.780008 2.190292 1.091592 1.761487 7 H 4.385095 2.782758 2.190415 1.091807 1.763687 8 H 2.809039 2.182158 1.091091 2.170856 2.487799 9 H 2.625653 2.184956 1.089816 2.174368 2.485241 10 H 2.261284 1.083469 2.252508 2.816546 3.821003 11 H 2.480742 1.094570 2.143482 2.715779 3.702622 12 C 1.377992 1.920066 3.215351 4.374282 5.265786 13 H 2.156127 2.513346 3.573496 4.685607 5.515502 14 H 2.147876 2.389919 3.898912 4.852865 5.841151 15 H 1.081107 2.364486 2.581003 4.103941 4.641187 16 H 1.088915 2.270222 3.058065 4.337728 5.067548 6 7 8 9 10 6 H 0.000000 7 H 1.771488 0.000000 8 H 3.089695 2.529570 0.000000 9 H 2.539686 3.091830 1.766051 0.000000 10 H 2.644773 3.161685 3.119949 2.605294 0.000000 11 H 3.117933 2.532962 2.440080 3.048201 1.787157 12 C 4.693543 4.473099 3.357394 3.649129 2.417848 13 H 5.192004 4.597690 3.404974 4.173669 3.239403 14 H 4.966923 4.899193 4.235059 4.319399 2.436340 15 H 4.607327 4.575497 2.463550 2.517153 3.105987 16 H 4.400971 4.915045 3.552824 2.802431 2.301126 11 12 13 14 15 11 H 0.000000 12 C 2.044442 0.000000 13 H 2.232651 1.084573 0.000000 14 H 2.436037 1.083582 1.849256 0.000000 15 H 3.017747 2.138445 2.499388 3.096095 0.000000 16 H 3.193885 2.135602 3.099838 2.479395 1.839269 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.509764 0.718742 -0.156563 2 6 0 0.169873 -0.394426 -0.244479 3 6 0 -1.024199 0.508718 0.214660 4 6 0 -2.330990 -0.251481 -0.028703 5 1 0 -3.162388 0.380567 0.286954 6 1 0 -2.478709 -0.489149 -1.083816 7 1 0 -2.380599 -1.179214 0.544789 8 1 0 -0.907736 0.743813 1.273739 9 1 0 -1.006739 1.443942 -0.344580 10 1 0 0.150509 -0.691899 -1.286131 11 1 0 0.146475 -1.276987 0.402533 12 6 0 2.028928 -0.499652 0.224026 13 1 0 2.141513 -0.771409 1.267946 14 1 0 2.403352 -1.201938 -0.511332 15 1 0 1.334414 1.491496 0.578893 16 1 0 1.639650 1.059367 -1.182643 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3407171 2.4699522 2.2911697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9195896034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.65D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999822 -0.018069 0.002745 0.004634 Ang= -2.16 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.887658453 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0051 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 -0.000922014 0.008209964 -0.002820712 2 6 0.009716428 -0.002640685 -0.001620743 3 6 -0.005973940 0.001393371 0.000687663 4 6 0.001056029 -0.000094383 -0.000203433 5 1 0.000194989 0.000070513 0.000601638 6 1 0.000088395 -0.000006423 -0.000678792 7 1 0.000026416 -0.000223695 -0.000642407 8 1 0.000029440 0.000069031 -0.000268723 9 1 0.000088616 0.000001401 0.000544102 10 1 -0.000019226 -0.000032417 0.002082055 11 1 -0.002190024 0.000899453 -0.000153753 12 6 -0.003106981 -0.002035282 -0.000733464 13 1 0.001026705 0.000051467 0.000663344 14 1 -0.000713785 -0.000335643 -0.000234148 15 1 0.000476046 -0.001583132 0.002493886 16 1 0.000222905 -0.003743540 0.000283487 ------------------------------------------------------------------- Cartesian Forces: Max 0.009716428 RMS 0.002375109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004369652 RMS 0.001190248 Search for a local minimum. Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -8.94D-04 DEPred=-1.08D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 2.4176D+00 1.4761D+00 Trust test= 8.26D-01 RLast= 4.92D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 -1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00237 0.00242 0.01945 0.02351 Eigenvalues --- 0.03470 0.03875 0.04122 0.04796 0.04910 Eigenvalues --- 0.05231 0.05674 0.05943 0.06955 0.07502 Eigenvalues --- 0.08125 0.09213 0.10106 0.11665 0.13391 Eigenvalues --- 0.14949 0.16004 0.16036 0.16094 0.17199 Eigenvalues --- 0.21494 0.22546 0.26936 0.28460 0.29153 Eigenvalues --- 0.34652 0.34758 0.34801 0.34812 0.34813 Eigenvalues --- 0.34813 0.34824 0.34837 0.34841 0.34960 Eigenvalues --- 0.35702 0.49661 RFO step: Lambda=-9.36483567D-04 EMin= 6.69184479D-04 Quartic linear search produced a step of 0.00460. Iteration 1 RMS(Cart)= 0.09269165 RMS(Int)= 0.00324936 Iteration 2 RMS(Cart)= 0.00492371 RMS(Int)= 0.00003678 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00003638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29603 -0.00008 -0.00020 -0.01307 -0.01327 3.28276 R2 2.60403 0.00343 0.00001 0.00725 0.00725 2.61128 R3 2.04300 0.00055 -0.00001 0.00047 0.00045 2.04345 R4 2.05775 -0.00369 -0.00000 -0.00645 -0.00646 2.05129 R5 2.95927 -0.00437 0.00003 -0.00565 -0.00562 2.95365 R6 2.04746 0.00049 -0.00001 0.00033 0.00032 2.04778 R7 2.06844 0.00065 0.00004 0.00350 0.00354 2.07198 R8 2.89371 -0.00094 -0.00003 -0.00238 -0.00241 2.89130 R9 2.06186 0.00002 0.00001 0.00048 0.00049 2.06235 R10 2.05945 -0.00016 0.00000 -0.00015 -0.00015 2.05930 R11 2.06175 0.00036 0.00000 0.00019 0.00019 2.06194 R12 2.06281 -0.00024 0.00000 -0.00022 -0.00021 2.06259 R13 2.06322 -0.00014 0.00000 0.00005 0.00005 2.06327 R14 2.04954 -0.00026 0.00001 -0.00039 -0.00038 2.04917 R15 2.04767 0.00035 0.00000 0.00029 0.00030 2.04797 A1 1.30679 0.00204 -0.00022 -0.01224 -0.01252 1.29427 A2 1.94537 -0.00343 0.00020 -0.00916 -0.00905 1.93632 A3 1.81705 0.00094 -0.00007 0.01050 0.01048 1.82753 A4 2.10043 -0.00174 0.00004 -0.00914 -0.00921 2.09122 A5 2.08506 0.00124 0.00001 0.01144 0.01145 2.09652 A6 2.02281 0.00073 -0.00001 0.00222 0.00222 2.02504 A7 1.77512 0.00173 0.00014 0.01177 0.01184 1.78696 A8 1.81050 0.00091 -0.00033 -0.00455 -0.00491 1.80559 A9 2.09581 -0.00138 0.00027 0.01058 0.01087 2.10668 A10 2.01152 -0.00114 0.00022 0.00574 0.00596 2.01749 A11 1.84981 0.00032 -0.00014 -0.00688 -0.00711 1.84270 A12 1.92467 -0.00046 -0.00011 -0.01356 -0.01363 1.91104 A13 1.89422 0.00112 0.00004 0.00637 0.00642 1.90063 A14 1.90442 -0.00043 -0.00007 -0.00471 -0.00479 1.89963 A15 1.90948 -0.00009 -0.00003 -0.00174 -0.00177 1.90771 A16 1.93085 -0.00014 0.00003 0.00212 0.00216 1.93301 A17 1.93707 -0.00066 0.00004 -0.00076 -0.00073 1.93635 A18 1.88755 0.00019 -0.00002 -0.00147 -0.00150 1.88605 A19 1.89308 0.00105 0.00001 0.00430 0.00431 1.89739 A20 1.95756 -0.00087 0.00002 -0.00234 -0.00232 1.95524 A21 1.95750 -0.00089 0.00002 -0.00217 -0.00215 1.95535 A22 1.87828 -0.00003 -0.00002 -0.00044 -0.00046 1.87782 A23 1.88143 0.00001 -0.00002 0.00011 0.00009 1.88152 A24 1.89290 0.00080 -0.00002 0.00069 0.00067 1.89356 A25 2.12527 -0.00168 0.00004 -0.00637 -0.00641 2.11885 A26 2.11274 0.00154 -0.00001 0.00353 0.00344 2.11618 A27 2.04310 0.00015 -0.00003 0.00151 0.00139 2.04449 D1 2.52131 -0.00084 -0.00072 -0.17383 -0.17447 2.34685 D2 -1.66849 -0.00105 -0.00054 -0.16453 -0.16503 -1.83351 D3 0.48927 -0.00183 -0.00078 -0.17943 -0.18021 0.30906 D4 0.47695 0.00007 -0.00068 -0.16119 -0.16188 0.31507 D5 2.57033 -0.00014 -0.00051 -0.15189 -0.15244 2.41789 D6 -1.55510 -0.00092 -0.00074 -0.16679 -0.16761 -1.72271 D7 -1.71595 0.00058 -0.00074 -0.16546 -0.16616 -1.88211 D8 0.37744 0.00037 -0.00056 -0.15616 -0.15672 0.22072 D9 2.53520 -0.00041 -0.00080 -0.17106 -0.17190 2.36330 D10 -1.69999 0.00201 -0.00027 -0.01191 -0.01223 -1.71222 D11 1.51297 0.00174 0.00007 0.01090 0.01090 1.52388 D12 0.15557 -0.00071 -0.00015 -0.02806 -0.02817 0.12740 D13 -2.91466 -0.00098 0.00018 -0.00526 -0.00503 -2.91969 D14 2.87465 0.00007 -0.00007 -0.01539 -0.01545 2.85920 D15 -0.19558 -0.00020 0.00027 0.00741 0.00769 -0.18789 D16 2.97742 0.00069 -0.00006 0.00787 0.00785 2.98527 D17 -1.20043 0.00094 -0.00003 0.01147 0.01147 -1.18896 D18 0.86147 0.00086 -0.00011 0.00593 0.00586 0.86733 D19 1.03212 -0.00094 0.00017 0.00397 0.00412 1.03624 D20 3.13745 -0.00069 0.00019 0.00757 0.00774 -3.13800 D21 -1.08383 -0.00077 0.00011 0.00203 0.00213 -1.08170 D22 -1.10164 0.00014 0.00026 0.02270 0.02294 -1.07869 D23 1.00370 0.00039 0.00028 0.02630 0.02656 1.03026 D24 3.06560 0.00031 0.00020 0.02076 0.02095 3.08655 D25 -3.13680 0.00000 -0.00002 0.00444 0.00442 -3.13238 D26 -1.06473 0.00011 -0.00002 0.00525 0.00523 -1.05950 D27 1.07046 -0.00015 -0.00001 0.00282 0.00281 1.07327 D28 1.05749 -0.00008 0.00002 0.00496 0.00497 1.06246 D29 3.12956 0.00003 0.00002 0.00577 0.00578 3.13534 D30 -1.01843 -0.00023 0.00002 0.00334 0.00336 -1.01507 D31 -1.03791 0.00021 -0.00000 0.00590 0.00590 -1.03201 D32 1.03415 0.00031 -0.00001 0.00672 0.00672 1.04087 D33 -3.11384 0.00006 0.00000 0.00429 0.00429 -3.10955 Item Value Threshold Converged? Maximum Force 0.004370 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.297998 0.001800 NO RMS Displacement 0.093128 0.001200 NO Predicted change in Energy=-5.881590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131790 0.356535 -0.278999 2 6 0 -0.115286 0.274091 1.438526 3 6 0 1.285401 -0.186626 1.956981 4 6 0 1.303497 -0.094304 3.484095 5 1 0 2.285473 -0.407532 3.842117 6 1 0 1.134461 0.925459 3.834573 7 1 0 0.557380 -0.746282 3.942725 8 1 0 1.462484 -1.212498 1.629454 9 1 0 2.057408 0.445814 1.519318 10 1 0 -0.402007 1.285654 1.700823 11 1 0 -0.835181 -0.433103 1.867267 12 6 0 -1.073071 -0.296510 -0.102091 13 1 0 -1.139431 -1.378364 -0.134489 14 1 0 -2.002603 0.253331 -0.011890 15 1 0 1.009403 -0.203895 -0.570587 16 1 0 0.147986 1.418230 -0.504490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.737163 0.000000 3 C 2.573995 1.563004 0.000000 4 C 3.966992 2.516548 1.530009 0.000000 5 H 4.712297 3.464896 2.145386 1.091132 0.000000 6 H 4.272060 2.779782 2.187434 1.091478 1.761179 7 H 4.384094 2.786512 2.187786 1.091836 1.763853 8 H 2.806208 2.176180 1.091350 2.171480 2.494225 9 H 2.636271 2.180967 1.089736 2.172661 2.485077 10 H 2.251199 1.083636 2.254012 2.827205 3.830741 11 H 2.482945 1.096444 2.136742 2.702381 3.693125 12 C 1.381829 1.901694 3.132769 4.306935 5.181595 13 H 2.155634 2.500771 3.416767 4.550918 5.337216 14 H 2.153516 2.380358 3.857588 4.824216 5.803250 15 H 1.081346 2.351581 2.542651 4.066811 4.598020 16 H 1.085498 2.270171 3.150891 4.419477 5.176413 6 7 8 9 10 6 H 0.000000 7 H 1.771845 0.000000 8 H 3.088852 2.527408 0.000000 9 H 2.538168 3.089348 1.765237 0.000000 10 H 2.653934 3.174163 3.118042 2.605187 0.000000 11 H 3.097656 2.518895 2.437884 3.043129 1.780300 12 C 4.675867 4.384199 3.204110 3.602765 2.490797 13 H 5.121683 4.461207 3.147851 4.035156 3.318005 14 H 5.008813 4.815778 4.104813 4.343425 2.561442 15 H 4.549342 4.568204 2.462264 2.426549 3.061068 16 H 4.476988 4.962905 3.633504 2.947421 2.276724 11 12 13 14 15 11 H 0.000000 12 C 1.988371 0.000000 13 H 2.234527 1.084372 0.000000 14 H 2.316311 1.083739 1.850007 0.000000 15 H 3.065642 2.136531 2.487377 3.097318 0.000000 16 H 3.165324 2.143183 3.100851 2.494930 1.837851 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.530355 0.711221 -0.165702 2 6 0 0.174326 -0.361180 -0.335633 3 6 0 -0.999159 0.486150 0.254237 4 6 0 -2.319752 -0.234249 -0.025028 5 1 0 -3.137411 0.364311 0.379608 6 1 0 -2.499924 -0.358854 -1.094297 7 1 0 -2.358675 -1.216783 0.449543 8 1 0 -0.843044 0.605121 1.327791 9 1 0 -0.992114 1.476659 -0.200038 10 1 0 0.129519 -0.543794 -1.402831 11 1 0 0.145888 -1.317088 0.200670 12 6 0 1.966789 -0.522211 0.278847 13 1 0 1.990451 -0.766088 1.335174 14 1 0 2.380257 -1.252773 -0.406583 15 1 0 1.316239 1.495014 0.547834 16 1 0 1.753458 1.035884 -1.177198 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0484929 2.5024054 2.3421431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4511551789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.50D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999759 -0.021345 0.002145 0.004736 Ang= -2.52 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.888117752 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0051 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 -0.003283517 0.005399820 -0.002016214 2 6 0.015948682 -0.007532234 -0.000694259 3 6 -0.007427281 0.002722221 0.001463367 4 6 0.001945918 -0.000710249 -0.000092353 5 1 -0.000054272 0.000175717 0.000706456 6 1 0.000006677 0.000079741 -0.000443723 7 1 -0.000068013 -0.000154562 -0.000380655 8 1 0.000384232 -0.000237282 -0.000161514 9 1 0.000261007 0.000029796 0.000609615 10 1 -0.002713224 0.000219325 -0.000405633 11 1 -0.002805972 0.001070640 0.000282414 12 6 -0.002689835 0.001996329 -0.001044661 13 1 0.000924623 -0.000120159 0.002064078 14 1 -0.000581551 -0.000266985 -0.001354547 15 1 0.000402903 -0.000723190 0.002047309 16 1 -0.000250377 -0.001948929 -0.000579680 ------------------------------------------------------------------- Cartesian Forces: Max 0.015948682 RMS 0.003134524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758083 RMS 0.001385994 Search for a local minimum. Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.59D-04 DEPred=-5.88D-04 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 2.4825D+00 1.5137D+00 Trust test= 7.81D-01 RLast= 5.05D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 -1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00236 0.00239 0.02247 0.02354 Eigenvalues --- 0.03211 0.03691 0.03838 0.04549 0.04875 Eigenvalues --- 0.05199 0.05267 0.05656 0.06213 0.07544 Eigenvalues --- 0.07588 0.08392 0.10510 0.11707 0.12764 Eigenvalues --- 0.14956 0.15850 0.16004 0.16058 0.16197 Eigenvalues --- 0.21455 0.25088 0.26092 0.27260 0.28632 Eigenvalues --- 0.34270 0.34727 0.34779 0.34809 0.34812 Eigenvalues --- 0.34813 0.34817 0.34837 0.34867 0.34880 Eigenvalues --- 0.35148 0.48237 RFO step: Lambda=-2.27367826D-03 EMin= 1.80237635D-03 Quartic linear search produced a step of -0.05853. Iteration 1 RMS(Cart)= 0.05345878 RMS(Int)= 0.00202640 Iteration 2 RMS(Cart)= 0.00273433 RMS(Int)= 0.00050346 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00050344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00030 0.00078 -0.03691 -0.03613 3.24663 R2 2.61128 0.00124 -0.00042 0.02303 0.02261 2.63389 R3 2.04345 0.00015 -0.00003 0.00282 0.00279 2.04624 R4 2.05129 -0.00179 0.00038 -0.02733 -0.02695 2.02434 R5 2.95365 -0.00443 0.00033 -0.04544 -0.04511 2.90854 R6 2.04778 0.00082 -0.00002 0.00451 0.00450 2.05227 R7 2.07198 0.00126 -0.00021 0.00673 0.00653 2.07851 R8 2.89130 -0.00023 0.00014 -0.00551 -0.00536 2.88593 R9 2.06235 0.00033 -0.00003 0.00149 0.00146 2.06381 R10 2.05930 -0.00004 0.00001 0.00041 0.00042 2.05972 R11 2.06194 0.00013 -0.00001 0.00246 0.00245 2.06439 R12 2.06259 -0.00007 0.00001 -0.00107 -0.00106 2.06153 R13 2.06327 -0.00002 -0.00000 -0.00034 -0.00034 2.06293 R14 2.04917 0.00000 0.00002 0.00077 0.00079 2.04995 R15 2.04797 0.00025 -0.00002 0.00386 0.00384 2.05181 A1 1.29427 0.00088 0.00073 0.03208 0.03176 1.32602 A2 1.93632 -0.00358 0.00053 -0.08927 -0.08886 1.84746 A3 1.82753 0.00237 -0.00061 0.04796 0.04688 1.87441 A4 2.09122 0.00002 0.00054 -0.03472 -0.03396 2.05725 A5 2.09652 -0.00038 -0.00067 0.02645 0.02437 2.12089 A6 2.02504 0.00046 -0.00013 0.01227 0.01307 2.03810 A7 1.78696 0.00576 -0.00069 0.05839 0.05733 1.84429 A8 1.80559 -0.00211 0.00029 0.00601 0.00507 1.81067 A9 2.10668 -0.00201 -0.00064 -0.03984 -0.04213 2.06455 A10 2.01749 -0.00044 -0.00035 0.00350 0.00251 2.02000 A11 1.84270 -0.00086 0.00042 0.02781 0.02923 1.87192 A12 1.91104 -0.00009 0.00080 -0.05066 -0.05063 1.86041 A13 1.90063 0.00193 -0.00038 0.01698 0.01657 1.91721 A14 1.89963 -0.00043 0.00028 -0.00692 -0.00674 1.89289 A15 1.90771 -0.00031 0.00010 -0.00209 -0.00199 1.90572 A16 1.93301 -0.00058 -0.00013 0.00556 0.00544 1.93845 A17 1.93635 -0.00092 0.00004 -0.00597 -0.00592 1.93042 A18 1.88605 0.00028 0.00009 -0.00794 -0.00787 1.87818 A19 1.89739 0.00126 -0.00025 0.01492 0.01470 1.91209 A20 1.95524 -0.00073 0.00014 -0.00755 -0.00743 1.94781 A21 1.95535 -0.00064 0.00013 -0.00747 -0.00736 1.94799 A22 1.87782 -0.00021 0.00003 -0.00273 -0.00268 1.87514 A23 1.88152 -0.00018 -0.00001 -0.00184 -0.00182 1.87970 A24 1.89356 0.00053 -0.00004 0.00495 0.00487 1.89843 A25 2.11885 -0.00103 0.00038 -0.01950 -0.01919 2.09966 A26 2.11618 0.00093 -0.00020 0.01732 0.01705 2.13323 A27 2.04449 0.00014 -0.00008 0.00029 0.00014 2.04463 D1 2.34685 0.00112 0.01021 -0.05332 -0.04429 2.30255 D2 -1.83351 0.00214 0.00966 -0.02332 -0.01428 -1.84780 D3 0.30906 -0.00114 0.01055 -0.11262 -0.10185 0.20722 D4 0.31507 0.00039 0.00947 -0.03639 -0.02779 0.28728 D5 2.41789 0.00142 0.00892 -0.00639 0.00222 2.42012 D6 -1.72271 -0.00187 0.00981 -0.09569 -0.08534 -1.80806 D7 -1.88211 0.00041 0.00973 -0.02957 -0.01977 -1.90188 D8 0.22072 0.00144 0.00917 0.00042 0.01024 0.23096 D9 2.36330 -0.00185 0.01006 -0.08888 -0.07732 2.28597 D10 -1.71222 0.00362 0.00072 0.07465 0.07558 -1.63665 D11 1.52388 0.00318 -0.00064 0.09895 0.09852 1.62240 D12 0.12740 -0.00008 0.00165 -0.00766 -0.00577 0.12164 D13 -2.91969 -0.00052 0.00029 0.01664 0.01718 -2.90251 D14 2.85920 0.00028 0.00090 0.00624 0.00669 2.86589 D15 -0.18789 -0.00015 -0.00045 0.03054 0.02964 -0.15825 D16 2.98527 0.00020 -0.00046 0.06140 0.06046 3.04574 D17 -1.18896 0.00041 -0.00067 0.07421 0.07303 -1.11593 D18 0.86733 0.00032 -0.00034 0.05948 0.05866 0.92599 D19 1.03624 -0.00057 -0.00024 0.01757 0.01718 1.05341 D20 -3.13800 -0.00037 -0.00045 0.03038 0.02974 -3.10826 D21 -1.08170 -0.00045 -0.00012 0.01565 0.01537 -1.06634 D22 -1.07869 0.00044 -0.00134 0.05940 0.05873 -1.01996 D23 1.03026 0.00065 -0.00155 0.07221 0.07130 1.10155 D24 3.08655 0.00057 -0.00123 0.05749 0.05692 -3.13971 D25 -3.13238 0.00007 -0.00026 0.00864 0.00841 -3.12397 D26 -1.05950 0.00019 -0.00031 0.01033 0.01004 -1.04946 D27 1.07327 -0.00013 -0.00016 0.00577 0.00566 1.07893 D28 1.06246 -0.00027 -0.00029 0.00305 0.00273 1.06519 D29 3.13534 -0.00015 -0.00034 0.00474 0.00435 3.13969 D30 -1.01507 -0.00047 -0.00020 0.00019 -0.00002 -1.01510 D31 -1.03201 0.00037 -0.00035 0.01328 0.01293 -1.01908 D32 1.04087 0.00048 -0.00039 0.01497 0.01455 1.05542 D33 -3.10955 0.00016 -0.00025 0.01042 0.01018 -3.09937 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.158531 0.001800 NO RMS Displacement 0.053002 0.001200 NO Predicted change in Energy=-1.248916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103362 0.372348 -0.284436 2 6 0 -0.064062 0.312671 1.424387 3 6 0 1.297626 -0.165729 1.959051 4 6 0 1.299198 -0.123323 3.485632 5 1 0 2.273478 -0.446558 3.859392 6 1 0 1.124216 0.886468 3.859534 7 1 0 0.544269 -0.789746 3.907148 8 1 0 1.475360 -1.179698 1.594349 9 1 0 2.084621 0.472109 1.556790 10 1 0 -0.345710 1.326915 1.691617 11 1 0 -0.832485 -0.349212 1.850080 12 6 0 -1.094918 -0.311363 -0.086125 13 1 0 -1.107293 -1.395544 -0.051960 14 1 0 -2.054733 0.195895 -0.067592 15 1 0 0.986328 -0.210248 -0.515640 16 1 0 0.118445 1.405014 -0.568893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.718042 0.000000 3 C 2.597889 1.539132 0.000000 4 C 3.986117 2.509442 1.527170 0.000000 5 H 4.748823 3.459736 2.154634 1.092428 0.000000 6 H 4.298715 2.769691 2.179226 1.090917 1.760045 7 H 4.371984 2.783791 2.179914 1.091656 1.763582 8 H 2.796616 2.150784 1.092122 2.173456 2.510958 9 H 2.706558 2.158655 1.089960 2.166070 2.486280 10 H 2.240011 1.086015 2.236082 2.833267 3.834658 11 H 2.439798 1.099898 2.140774 2.696318 3.700516 12 C 1.393794 1.932286 3.150908 4.304021 5.189554 13 H 2.155266 2.487153 3.367528 4.463664 5.256316 14 H 2.176127 2.490463 3.934001 4.896545 5.879401 15 H 1.082822 2.267260 2.494591 4.014426 4.566563 16 H 1.071234 2.280283 3.201282 4.491010 5.261387 6 7 8 9 10 6 H 0.000000 7 H 1.774344 0.000000 8 H 3.086002 2.523497 0.000000 9 H 2.529170 3.080445 1.760987 0.000000 10 H 2.656039 3.190751 3.099817 2.579803 0.000000 11 H 3.064880 2.514171 2.466020 3.044683 1.752559 12 C 4.682689 4.343042 3.191289 3.663668 2.530936 13 H 5.048465 4.332342 3.070345 4.032929 3.321423 14 H 5.099503 4.850243 4.137132 4.455240 2.700886 15 H 4.512643 4.482442 2.372980 2.442708 3.001530 16 H 4.570715 5.003323 3.633397 3.042152 2.308993 11 12 13 14 15 11 H 0.000000 12 C 1.954275 0.000000 13 H 2.188170 1.084789 0.000000 14 H 2.338482 1.085771 1.852178 0.000000 15 H 2.987310 2.127508 2.450137 3.100605 0.000000 16 H 3.135763 2.156680 3.100448 2.536923 1.834429 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.548315 0.705824 -0.137008 2 6 0 0.165733 -0.286009 -0.374503 3 6 0 -1.009613 0.480998 0.257312 4 6 0 -2.318355 -0.255578 -0.019991 5 1 0 -3.151008 0.302034 0.414930 6 1 0 -2.509200 -0.346248 -1.090252 7 1 0 -2.319805 -1.253363 0.422880 8 1 0 -0.828238 0.568479 1.330709 9 1 0 -1.042250 1.489475 -0.154902 10 1 0 0.121223 -0.412843 -1.452167 11 1 0 0.167795 -1.296085 0.060836 12 6 0 1.964786 -0.558634 0.275739 13 1 0 1.898570 -0.842703 1.320577 14 1 0 2.460827 -1.252701 -0.395911 15 1 0 1.271085 1.421764 0.626587 16 1 0 1.825810 1.102587 -1.092581 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0704424 2.4890407 2.3347219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4571268858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.32D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.024714 0.001731 -0.000662 Ang= -2.84 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.888475501 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0050 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 -0.002190055 -0.012033117 0.006614569 2 6 -0.000294361 0.002096682 -0.001081623 3 6 -0.000724109 -0.002545145 -0.000541266 4 6 0.001107029 -0.001272093 0.001231917 5 1 -0.000626013 0.000268461 -0.000739040 6 1 -0.000415167 0.000251823 0.000300416 7 1 -0.000213508 0.000224984 0.000472093 8 1 0.001552049 -0.000732514 0.001188953 9 1 0.000032618 0.000442745 -0.000694549 10 1 -0.001737465 0.000522207 -0.001578479 11 1 -0.001982860 -0.000056001 0.001891908 12 6 0.006213711 0.002714448 -0.004971160 13 1 -0.000026443 0.000326229 0.000992186 14 1 0.001374704 0.000913295 0.003150706 15 1 -0.000409447 0.001876928 -0.003171724 16 1 -0.001660683 0.007001066 -0.003064907 ------------------------------------------------------------------- Cartesian Forces: Max 0.012033117 RMS 0.002850420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008558722 RMS 0.001911993 Search for a local minimum. Step number 13 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.58D-04 DEPred=-1.25D-03 R= 2.86D-01 Trust test= 2.86D-01 RLast= 3.13D-01 DXMaxT set to 1.51D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00248 0.02338 0.02398 Eigenvalues --- 0.03594 0.03753 0.03838 0.04226 0.04837 Eigenvalues --- 0.05291 0.05596 0.06305 0.06777 0.07728 Eigenvalues --- 0.08184 0.08541 0.10445 0.11914 0.13770 Eigenvalues --- 0.14986 0.15941 0.16018 0.16052 0.16255 Eigenvalues --- 0.21321 0.23393 0.26434 0.27109 0.28527 Eigenvalues --- 0.34497 0.34750 0.34776 0.34811 0.34813 Eigenvalues --- 0.34816 0.34824 0.34839 0.34865 0.34876 Eigenvalues --- 0.35938 0.52125 RFO step: Lambda=-8.61415641D-04 EMin= 1.68432771D-03 Quartic linear search produced a step of -0.40817. Iteration 1 RMS(Cart)= 0.05911205 RMS(Int)= 0.00149950 Iteration 2 RMS(Cart)= 0.00191951 RMS(Int)= 0.00028363 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00028362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24663 0.00080 0.01475 -0.02934 -0.01459 3.23204 R2 2.63389 -0.00856 -0.00923 0.00013 -0.00910 2.62479 R3 2.04624 -0.00067 -0.00114 -0.00031 -0.00144 2.04479 R4 2.02434 0.00754 0.01100 0.00495 0.01595 2.04029 R5 2.90854 0.00210 0.01841 -0.01262 0.00579 2.91433 R6 2.05227 0.00055 -0.00183 0.00281 0.00097 2.05324 R7 2.07851 0.00215 -0.00266 0.01010 0.00744 2.08594 R8 2.88593 0.00125 0.00219 -0.00196 0.00023 2.88616 R9 2.06381 0.00054 -0.00059 0.00238 0.00179 2.06560 R10 2.05972 0.00054 -0.00017 0.00114 0.00097 2.06069 R11 2.06439 -0.00089 -0.00100 -0.00083 -0.00183 2.06256 R12 2.06153 0.00040 0.00043 0.00055 0.00098 2.06252 R13 2.06293 0.00019 0.00014 0.00061 0.00075 2.06368 R14 2.04995 -0.00029 -0.00032 0.00006 -0.00026 2.04969 R15 2.05181 -0.00074 -0.00157 0.00019 -0.00138 2.05043 A1 1.32602 -0.00592 -0.01296 0.00017 -0.01244 1.31359 A2 1.84746 0.00522 0.03627 0.00267 0.03885 1.88631 A3 1.87441 0.00093 -0.01914 0.01987 0.00068 1.87509 A4 2.05725 0.00176 0.01386 0.00299 0.01671 2.07396 A5 2.12089 -0.00031 -0.00995 -0.00939 -0.01882 2.10207 A6 2.03810 -0.00152 -0.00533 -0.00306 -0.00905 2.02906 A7 1.84429 0.00181 -0.02340 0.04911 0.02554 1.86983 A8 1.81067 -0.00230 -0.00207 -0.03354 -0.03516 1.77550 A9 2.06455 0.00066 0.01720 0.00704 0.02490 2.08945 A10 2.02000 0.00160 -0.00103 0.02470 0.02424 2.04424 A11 1.87192 -0.00141 -0.01193 -0.00249 -0.01526 1.85666 A12 1.86041 -0.00018 0.02067 -0.04239 -0.02111 1.83930 A13 1.91721 0.00022 -0.00677 0.01540 0.00864 1.92585 A14 1.89289 0.00161 0.00275 0.00413 0.00693 1.89983 A15 1.90572 -0.00093 0.00081 -0.00792 -0.00710 1.89863 A16 1.93845 -0.00135 -0.00222 -0.00357 -0.00584 1.93261 A17 1.93042 0.00053 0.00242 -0.00277 -0.00034 1.93008 A18 1.87818 -0.00007 0.00321 -0.00573 -0.00251 1.87567 A19 1.91209 -0.00075 -0.00600 0.00706 0.00105 1.91314 A20 1.94781 0.00019 0.00303 -0.00336 -0.00032 1.94749 A21 1.94799 0.00068 0.00300 -0.00087 0.00214 1.95013 A22 1.87514 0.00026 0.00109 -0.00084 0.00024 1.87538 A23 1.87970 0.00013 0.00074 -0.00003 0.00070 1.88041 A24 1.89843 -0.00052 -0.00199 -0.00189 -0.00386 1.89457 A25 2.09966 0.00096 0.00783 0.00022 0.00802 2.10768 A26 2.13323 -0.00132 -0.00696 0.00224 -0.00476 2.12847 A27 2.04463 0.00060 -0.00006 -0.00123 -0.00133 2.04331 D1 2.30255 -0.00030 0.01808 -0.11448 -0.09564 2.20691 D2 -1.84780 0.00124 0.00583 -0.07978 -0.07376 -1.92155 D3 0.20722 -0.00031 0.04157 -0.15421 -0.11295 0.09426 D4 0.28728 -0.00025 0.01134 -0.11728 -0.10525 0.18203 D5 2.42012 0.00129 -0.00091 -0.08257 -0.08336 2.33675 D6 -1.80806 -0.00026 0.03483 -0.15701 -0.12256 -1.93061 D7 -1.90188 -0.00203 0.00807 -0.12655 -0.11829 -2.02016 D8 0.23096 -0.00049 -0.00418 -0.09184 -0.09640 0.13455 D9 2.28597 -0.00204 0.03156 -0.16628 -0.13560 2.15037 D10 -1.63665 -0.00112 -0.03085 0.02762 -0.00328 -1.63993 D11 1.62240 -0.00360 -0.04021 0.01496 -0.02531 1.59709 D12 0.12164 0.00166 0.00235 0.03029 0.03255 0.15419 D13 -2.90251 -0.00082 -0.00701 0.01764 0.01052 -2.89198 D14 2.86589 0.00114 -0.00273 0.00291 0.00033 2.86623 D15 -0.15825 -0.00134 -0.01210 -0.00975 -0.02169 -0.17994 D16 3.04574 -0.00043 -0.02468 0.00383 -0.02050 3.02523 D17 -1.11593 -0.00094 -0.02981 0.01150 -0.01791 -1.13384 D18 0.92599 -0.00063 -0.02394 0.00261 -0.02096 0.90502 D19 1.05341 0.00037 -0.00701 -0.00006 -0.00716 1.04626 D20 -3.10826 -0.00014 -0.01214 0.00761 -0.00456 -3.11281 D21 -1.06634 0.00017 -0.00627 -0.00129 -0.00762 -1.07395 D22 -1.01996 0.00062 -0.02397 0.04033 0.01601 -1.00395 D23 1.10155 0.00012 -0.02910 0.04800 0.01861 1.12016 D24 -3.13971 0.00042 -0.02323 0.03910 0.01555 -3.12416 D25 -3.12397 0.00074 -0.00343 0.01694 0.01348 -3.11048 D26 -1.04946 0.00069 -0.00410 0.01838 0.01426 -1.03520 D27 1.07893 0.00063 -0.00231 0.01291 0.01057 1.08950 D28 1.06519 -0.00056 -0.00111 0.00401 0.00292 1.06811 D29 3.13969 -0.00061 -0.00178 0.00544 0.00370 -3.13979 D30 -1.01510 -0.00066 0.00001 -0.00002 0.00001 -1.01509 D31 -1.01908 0.00006 -0.00528 0.01531 0.01004 -1.00904 D32 1.05542 0.00001 -0.00594 0.01675 0.01081 1.06624 D33 -3.09937 -0.00004 -0.00415 0.01128 0.00712 -3.09225 Item Value Threshold Converged? Maximum Force 0.008559 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.188181 0.001800 NO RMS Displacement 0.059237 0.001200 NO Predicted change in Energy=-8.299498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095619 0.404954 -0.293348 2 6 0 -0.054402 0.337270 1.409037 3 6 0 1.282286 -0.197383 1.962018 4 6 0 1.289448 -0.132782 3.487924 5 1 0 2.251646 -0.483879 3.865006 6 1 0 1.149961 0.888346 3.847196 7 1 0 0.511349 -0.763513 3.923030 8 1 0 1.421048 -1.225457 1.617627 9 1 0 2.096659 0.398853 1.549189 10 1 0 -0.314262 1.364643 1.648884 11 1 0 -0.848579 -0.279580 1.864259 12 6 0 -1.054885 -0.340327 -0.069384 13 1 0 -1.015231 -1.423525 -0.029733 14 1 0 -2.035766 0.120272 -0.014271 15 1 0 1.005507 -0.110668 -0.570996 16 1 0 0.027304 1.442774 -0.583105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.710322 0.000000 3 C 2.618714 1.542199 0.000000 4 C 4.001550 2.519653 1.527290 0.000000 5 H 4.767639 3.467553 2.154786 1.091460 0.000000 6 H 4.299931 2.774670 2.179499 1.091437 1.759837 7 H 4.394996 2.802135 2.181838 1.092052 1.763574 8 H 2.840216 2.159300 1.093067 2.170084 2.508095 9 H 2.720136 2.156501 1.090472 2.166314 2.483192 10 H 2.204828 1.086530 2.255425 2.862906 3.861620 11 H 2.452623 1.103834 2.134690 2.688679 3.695419 12 C 1.388978 1.909406 3.099902 4.265373 5.141320 13 H 2.155647 2.468532 3.278579 4.399030 5.169565 14 H 2.168346 2.449224 3.875060 4.835954 5.813405 15 H 1.082058 2.290106 2.549565 4.068899 4.622797 16 H 1.079675 2.279791 3.277613 4.544079 5.333421 6 7 8 9 10 6 H 0.000000 7 H 1.772629 0.000000 8 H 3.084255 2.521077 0.000000 9 H 2.533116 3.082114 1.760545 0.000000 10 H 2.683912 3.222177 3.117835 2.599082 0.000000 11 H 3.047991 2.514386 2.471177 3.038744 1.742226 12 C 4.659461 4.309472 3.124053 3.619170 2.531380 13 H 5.006334 4.288403 2.947623 3.936739 3.329113 14 H 5.064555 4.771919 4.052609 4.427070 2.697799 15 H 4.532032 4.568005 2.491084 2.438320 2.974255 16 H 4.603837 5.040562 3.728968 3.149393 2.259324 11 12 13 14 15 11 H 0.000000 12 C 1.945565 0.000000 13 H 2.218916 1.084649 0.000000 14 H 2.257912 1.085042 1.850686 0.000000 15 H 3.065392 2.132972 2.469806 3.100421 0.000000 16 H 3.118215 2.148137 3.099802 2.515719 1.835812 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.571616 0.695639 -0.139326 2 6 0 0.174576 -0.254848 -0.404001 3 6 0 -1.000416 0.460522 0.293148 4 6 0 -2.317854 -0.238988 -0.034960 5 1 0 -3.143939 0.294973 0.438066 6 1 0 -2.508910 -0.251743 -1.109470 7 1 0 -2.332293 -1.267181 0.332719 8 1 0 -0.822171 0.463752 1.371580 9 1 0 -1.025096 1.499312 -0.037659 10 1 0 0.147418 -0.310301 -1.488775 11 1 0 0.151527 -1.302324 -0.056566 12 6 0 1.921186 -0.575633 0.297627 13 1 0 1.815182 -0.852270 1.341035 14 1 0 2.388902 -1.300581 -0.360406 15 1 0 1.329024 1.451684 0.595790 16 1 0 1.905714 1.054528 -1.101238 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9479931 2.4981237 2.3579199 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6631356705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.25D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999866 -0.015482 0.002167 0.004892 Ang= -1.88 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.889415475 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0051 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 -0.000700676 -0.001992223 0.000693602 2 6 0.002643484 -0.002126957 0.001958972 3 6 -0.000908651 0.000402688 -0.001988478 4 6 0.000045938 -0.000352759 0.001148800 5 1 -0.000279445 0.000054950 -0.000538919 6 1 -0.000176257 0.000090753 0.000180230 7 1 -0.000084240 0.000115142 0.000187793 8 1 0.000442903 -0.000037247 0.000304503 9 1 0.000341928 0.000025302 -0.000004555 10 1 -0.000525176 0.000341285 0.000104998 11 1 -0.001785479 0.000545460 -0.000868830 12 6 0.000759181 0.000603841 -0.000732465 13 1 0.000231020 0.000133235 0.000829480 14 1 0.000705895 0.000461373 0.000491701 15 1 0.000139495 0.000429017 -0.000396254 16 1 -0.000849920 0.001306141 -0.001370577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643484 RMS 0.000913852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003320511 RMS 0.000709210 Search for a local minimum. Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -9.40D-04 DEPred=-8.30D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.5458D+00 1.0148D+00 Trust test= 1.13D+00 RLast= 3.38D-01 DXMaxT set to 1.51D+00 ITU= 1 0 1 1 1 1 -1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00238 0.00253 0.02339 0.02361 Eigenvalues --- 0.03549 0.03697 0.03780 0.04084 0.04820 Eigenvalues --- 0.05287 0.05580 0.06319 0.07099 0.07642 Eigenvalues --- 0.08156 0.09048 0.10583 0.12215 0.13305 Eigenvalues --- 0.14990 0.15966 0.16006 0.16059 0.16329 Eigenvalues --- 0.20639 0.21880 0.26490 0.27998 0.28448 Eigenvalues --- 0.34478 0.34699 0.34761 0.34811 0.34813 Eigenvalues --- 0.34817 0.34823 0.34837 0.34867 0.34891 Eigenvalues --- 0.35304 0.48560 RFO step: Lambda=-4.48681607D-04 EMin= 1.34684637D-03 Quartic linear search produced a step of 0.23448. Iteration 1 RMS(Cart)= 0.07165799 RMS(Int)= 0.00203783 Iteration 2 RMS(Cart)= 0.00295771 RMS(Int)= 0.00015607 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00015604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23204 0.00055 -0.00342 -0.00518 -0.00860 3.22344 R2 2.62479 -0.00195 -0.00213 0.00360 0.00146 2.62625 R3 2.04479 0.00002 -0.00034 0.00040 0.00006 2.04486 R4 2.04029 0.00168 0.00374 0.00079 0.00453 2.04482 R5 2.91433 -0.00090 0.00136 -0.01573 -0.01437 2.89996 R6 2.05324 0.00047 0.00023 0.00304 0.00327 2.05651 R7 2.08594 0.00062 0.00174 0.00638 0.00813 2.09407 R8 2.88616 0.00097 0.00005 0.00274 0.00279 2.88895 R9 2.06560 -0.00000 0.00042 0.00083 0.00124 2.06684 R10 2.06069 0.00027 0.00023 0.00122 0.00144 2.06213 R11 2.06256 -0.00045 -0.00043 -0.00163 -0.00206 2.06050 R12 2.06252 0.00017 0.00023 0.00058 0.00081 2.06333 R13 2.06368 0.00007 0.00018 0.00039 0.00056 2.06424 R14 2.04969 -0.00009 -0.00006 -0.00057 -0.00063 2.04906 R15 2.05043 -0.00042 -0.00032 -0.00113 -0.00145 2.04898 A1 1.31359 -0.00332 -0.00292 -0.01767 -0.02053 1.29306 A2 1.88631 0.00104 0.00911 -0.01195 -0.00289 1.88342 A3 1.87509 0.00174 0.00016 0.03182 0.03179 1.90688 A4 2.07396 0.00080 0.00392 0.00053 0.00432 2.07828 A5 2.10207 0.00006 -0.00441 -0.00481 -0.00898 2.09309 A6 2.02906 -0.00066 -0.00212 0.00198 -0.00041 2.02865 A7 1.86983 0.00061 0.00599 0.02807 0.03371 1.90354 A8 1.77550 0.00002 -0.00825 -0.00995 -0.01878 1.75672 A9 2.08945 -0.00139 0.00584 -0.01674 -0.01155 2.07789 A10 2.04424 -0.00008 0.00568 0.01091 0.01682 2.06105 A11 1.85666 0.00094 -0.00358 0.01539 0.01177 1.86843 A12 1.83930 -0.00026 -0.00495 -0.02971 -0.03493 1.80438 A13 1.92585 -0.00049 0.00203 0.00522 0.00724 1.93309 A14 1.89983 0.00053 0.00163 0.00339 0.00503 1.90486 A15 1.89863 0.00020 -0.00166 0.00148 -0.00018 1.89845 A16 1.93261 -0.00024 -0.00137 -0.00442 -0.00583 1.92678 A17 1.93008 0.00018 -0.00008 -0.00144 -0.00153 1.92855 A18 1.87567 -0.00016 -0.00059 -0.00432 -0.00492 1.87075 A19 1.91314 -0.00065 0.00025 -0.00024 0.00000 1.91315 A20 1.94749 0.00023 -0.00008 -0.00049 -0.00056 1.94693 A21 1.95013 0.00031 0.00050 0.00046 0.00096 1.95109 A22 1.87538 0.00021 0.00006 0.00081 0.00086 1.87624 A23 1.88041 0.00016 0.00017 0.00082 0.00098 1.88139 A24 1.89457 -0.00026 -0.00091 -0.00130 -0.00221 1.89236 A25 2.10768 0.00032 0.00188 -0.00060 0.00126 2.10895 A26 2.12847 -0.00077 -0.00112 -0.00213 -0.00327 2.12520 A27 2.04331 0.00052 -0.00031 0.00239 0.00206 2.04537 D1 2.20691 0.00032 -0.02243 -0.08817 -0.11041 2.09650 D2 -1.92155 0.00052 -0.01729 -0.06807 -0.08549 -2.00704 D3 0.09426 -0.00049 -0.02649 -0.12107 -0.14728 -0.05301 D4 0.18203 0.00040 -0.02468 -0.08617 -0.11075 0.07129 D5 2.33675 0.00060 -0.01955 -0.06607 -0.08582 2.25093 D6 -1.93061 -0.00042 -0.02874 -0.11907 -0.14761 -2.07822 D7 -2.02016 -0.00056 -0.02774 -0.10127 -0.12908 -2.14924 D8 0.13455 -0.00036 -0.02261 -0.08117 -0.10416 0.03040 D9 2.15037 -0.00137 -0.03180 -0.13417 -0.16594 1.98443 D10 -1.63993 0.00076 -0.00077 0.02690 0.02617 -1.61376 D11 1.59709 -0.00008 -0.00593 0.03118 0.02529 1.62238 D12 0.15419 0.00017 0.00763 0.00416 0.01176 0.16595 D13 -2.89198 -0.00067 0.00247 0.00844 0.01088 -2.88110 D14 2.86623 0.00055 0.00008 -0.00136 -0.00129 2.86494 D15 -0.17994 -0.00029 -0.00509 0.00292 -0.00217 -0.18211 D16 3.02523 0.00054 -0.00481 0.04872 0.04389 3.06912 D17 -1.13384 0.00028 -0.00420 0.04873 0.04453 -1.08931 D18 0.90502 0.00050 -0.00492 0.04628 0.04134 0.94636 D19 1.04626 0.00014 -0.00168 0.03571 0.03383 1.08009 D20 -3.11281 -0.00012 -0.00107 0.03571 0.03448 -3.07834 D21 -1.07395 0.00010 -0.00179 0.03326 0.03129 -1.04267 D22 -1.00395 -0.00017 0.00375 0.05576 0.05971 -0.94425 D23 1.12016 -0.00043 0.00436 0.05577 0.06035 1.18051 D24 -3.12416 -0.00021 0.00365 0.05331 0.05716 -3.06700 D25 -3.11048 0.00004 0.00316 0.00183 0.00499 -3.10550 D26 -1.03520 0.00003 0.00334 0.00238 0.00571 -1.02949 D27 1.08950 0.00007 0.00248 0.00068 0.00315 1.09265 D28 1.06811 -0.00014 0.00068 -0.00296 -0.00226 1.06585 D29 -3.13979 -0.00016 0.00087 -0.00242 -0.00153 -3.14132 D30 -1.01509 -0.00012 0.00000 -0.00411 -0.00410 -1.01919 D31 -1.00904 0.00009 0.00235 0.00616 0.00851 -1.00053 D32 1.06624 0.00007 0.00254 0.00671 0.00924 1.07547 D33 -3.09225 0.00012 0.00167 0.00501 0.00667 -3.08557 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.222593 0.001800 NO RMS Displacement 0.071482 0.001200 NO Predicted change in Energy=-3.127420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079166 0.430840 -0.312844 2 6 0 -0.024761 0.386409 1.389180 3 6 0 1.274641 -0.201616 1.955538 4 6 0 1.265115 -0.164727 3.483830 5 1 0 2.210247 -0.552245 3.865229 6 1 0 1.152386 0.854176 3.859731 7 1 0 0.461371 -0.776854 3.899191 8 1 0 1.388016 -1.229628 1.599766 9 1 0 2.118253 0.369705 1.564765 10 1 0 -0.251905 1.428765 1.604134 11 1 0 -0.863163 -0.161789 1.863019 12 6 0 -1.014907 -0.374108 -0.018776 13 1 0 -0.905190 -1.448856 0.074046 14 1 0 -2.019914 0.028369 0.041406 15 1 0 1.012239 -0.034925 -0.601566 16 1 0 -0.073890 1.446482 -0.653316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.705773 0.000000 3 C 2.640969 1.534595 0.000000 4 C 4.021928 2.520930 1.528767 0.000000 5 H 4.792103 3.465133 2.155277 1.090371 0.000000 6 H 4.329133 2.776347 2.180733 1.091867 1.759864 7 H 4.398390 2.808853 2.184054 1.092350 1.763567 8 H 2.851021 2.156818 1.093726 2.167675 2.503444 9 H 2.772549 2.150260 1.091235 2.167088 2.480038 10 H 2.186381 1.088258 2.260967 2.893756 3.885762 11 H 2.444089 1.108134 2.140176 2.675184 3.688787 12 C 1.389753 1.881785 3.028151 4.184566 5.051618 13 H 2.156826 2.423413 3.138038 4.240972 4.988279 14 H 2.166475 2.434198 3.817183 4.762246 5.731753 15 H 1.082091 2.283848 2.575931 4.095272 4.653503 16 H 1.082071 2.301730 3.367623 4.637338 5.443293 6 7 8 9 10 6 H 0.000000 7 H 1.771812 0.000000 8 H 3.083051 2.520125 0.000000 9 H 2.536628 3.083731 1.758504 0.000000 10 H 2.718437 3.262025 3.123526 2.596306 0.000000 11 H 3.013550 2.505732 2.505473 3.043072 1.723520 12 C 4.609626 4.206193 3.020867 3.588531 2.542903 13 H 4.885590 4.117136 2.763092 3.830224 3.323952 14 H 5.032400 4.657001 3.952851 4.422845 2.743917 15 H 4.551187 4.594640 2.532664 2.465762 2.933522 16 H 4.714040 5.094609 3.791453 3.299215 2.264527 11 12 13 14 15 11 H 0.000000 12 C 1.899804 0.000000 13 H 2.204253 1.084314 0.000000 14 H 2.166219 1.084273 1.850911 0.000000 15 H 3.099581 2.136354 2.476325 3.100221 0.000000 16 H 3.088920 2.145391 3.098887 2.506131 1.837639 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.610391 0.680553 -0.110665 2 6 0 0.181365 -0.186243 -0.451558 3 6 0 -0.985857 0.450191 0.314945 4 6 0 -2.305689 -0.233538 -0.042390 5 1 0 -3.125745 0.256127 0.483582 6 1 0 -2.515244 -0.166849 -1.111881 7 1 0 -2.307051 -1.287507 0.244621 8 1 0 -0.794642 0.372034 1.388986 9 1 0 -1.027936 1.513077 0.071437 10 1 0 0.169312 -0.134772 -1.538531 11 1 0 0.150155 -1.274691 -0.245961 12 6 0 1.845785 -0.622880 0.310130 13 1 0 1.646561 -0.921071 1.333424 14 1 0 2.312895 -1.356254 -0.337649 15 1 0 1.373320 1.436419 0.626481 16 1 0 2.042407 1.034991 -1.037278 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7202765 2.5313874 2.3972361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.1613206989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.08D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999572 -0.028233 0.003648 0.006736 Ang= -3.35 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.889703178 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0051 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 -0.000615868 -0.000266302 -0.000602596 2 6 0.000999141 -0.001562154 0.001955534 3 6 0.000162715 0.000564492 -0.001039187 4 6 -0.000046920 0.000263104 0.000560511 5 1 0.000050635 -0.000093240 -0.000075790 6 1 -0.000045085 -0.000080976 0.000072629 7 1 0.000002089 0.000029683 -0.000022299 8 1 0.000031437 0.000171414 0.000021447 9 1 0.000023793 -0.000041261 0.000037663 10 1 0.000353207 0.000229412 0.000029975 11 1 -0.000506171 0.000623166 -0.000594863 12 6 -0.000330120 -0.000276569 0.000335371 13 1 -0.000149550 -0.000035209 0.000060488 14 1 0.000035819 0.000164883 -0.000996105 15 1 0.000236877 0.000299446 0.000034175 16 1 -0.000202000 0.000010112 0.000223048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955534 RMS 0.000514653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038046 RMS 0.000396628 Search for a local minimum. Step number 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -2.88D-04 DEPred=-3.13D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 2.5458D+00 1.2160D+00 Trust test= 9.20D-01 RLast= 4.05D-01 DXMaxT set to 1.51D+00 ITU= 1 1 0 1 1 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00238 0.00253 0.02264 0.02418 Eigenvalues --- 0.03504 0.03642 0.03725 0.03902 0.04800 Eigenvalues --- 0.05293 0.05577 0.06475 0.06873 0.07250 Eigenvalues --- 0.08128 0.08812 0.10875 0.12288 0.13630 Eigenvalues --- 0.14984 0.15766 0.16016 0.16059 0.16236 Eigenvalues --- 0.21401 0.22310 0.26754 0.28199 0.29724 Eigenvalues --- 0.34463 0.34645 0.34765 0.34810 0.34812 Eigenvalues --- 0.34816 0.34830 0.34840 0.34880 0.34890 Eigenvalues --- 0.35274 0.49844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-1.09941298D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29096 -0.29096 Iteration 1 RMS(Cart)= 0.01633676 RMS(Int)= 0.00016992 Iteration 2 RMS(Cart)= 0.00017808 RMS(Int)= 0.00007062 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22344 0.00088 -0.00250 -0.00102 -0.00352 3.21992 R2 2.62625 0.00031 0.00043 -0.00160 -0.00118 2.62508 R3 2.04486 0.00007 0.00002 0.00036 0.00038 2.04523 R4 2.04482 -0.00003 0.00132 0.00043 0.00175 2.04657 R5 2.89996 -0.00033 -0.00418 -0.00097 -0.00516 2.89481 R6 2.05651 0.00015 0.00095 0.00050 0.00145 2.05796 R7 2.09407 -0.00018 0.00236 -0.00112 0.00125 2.09532 R8 2.88895 0.00054 0.00081 0.00145 0.00226 2.89121 R9 2.06684 -0.00017 0.00036 -0.00049 -0.00013 2.06671 R10 2.06213 -0.00002 0.00042 0.00002 0.00044 2.06257 R11 2.06050 0.00005 -0.00060 0.00048 -0.00012 2.06039 R12 2.06333 -0.00005 0.00024 -0.00019 0.00005 2.06338 R13 2.06424 -0.00003 0.00016 -0.00012 0.00005 2.06429 R14 2.04906 0.00003 -0.00018 0.00025 0.00007 2.04913 R15 2.04898 -0.00003 -0.00042 0.00048 0.00006 2.04904 A1 1.29306 0.00204 -0.00597 0.01703 0.01109 1.30414 A2 1.88342 -0.00093 -0.00084 -0.00407 -0.00494 1.87848 A3 1.90688 -0.00048 0.00925 -0.00425 0.00501 1.91189 A4 2.07828 -0.00002 0.00126 0.00326 0.00450 2.08278 A5 2.09309 -0.00056 -0.00261 -0.00455 -0.00715 2.08594 A6 2.02865 0.00033 -0.00012 -0.00175 -0.00194 2.02671 A7 1.90354 -0.00031 0.00981 -0.00175 0.00795 1.91150 A8 1.75672 0.00021 -0.00547 -0.00194 -0.00760 1.74912 A9 2.07789 -0.00041 -0.00336 -0.00491 -0.00862 2.06928 A10 2.06105 -0.00037 0.00489 -0.00717 -0.00219 2.05887 A11 1.86843 0.00090 0.00343 0.01294 0.01641 1.88484 A12 1.80438 -0.00013 -0.01016 0.00089 -0.00945 1.79493 A13 1.93309 -0.00002 0.00211 -0.00068 0.00142 1.93452 A14 1.90486 -0.00000 0.00146 0.00045 0.00192 1.90677 A15 1.89845 0.00005 -0.00005 0.00008 0.00003 1.89848 A16 1.92678 0.00002 -0.00170 0.00041 -0.00130 1.92548 A17 1.92855 -0.00002 -0.00045 0.00011 -0.00034 1.92821 A18 1.87075 -0.00003 -0.00143 -0.00035 -0.00179 1.86897 A19 1.91315 -0.00016 0.00000 -0.00127 -0.00127 1.91188 A20 1.94693 0.00018 -0.00016 0.00163 0.00146 1.94839 A21 1.95109 -0.00004 0.00028 -0.00020 0.00007 1.95116 A22 1.87624 0.00004 0.00025 0.00046 0.00071 1.87695 A23 1.88139 0.00005 0.00029 -0.00039 -0.00010 1.88129 A24 1.89236 -0.00007 -0.00064 -0.00025 -0.00089 1.89147 A25 2.10895 0.00046 0.00037 0.00350 0.00387 2.11282 A26 2.12520 -0.00064 -0.00095 -0.00364 -0.00459 2.12062 A27 2.04537 0.00013 0.00060 0.00034 0.00094 2.04631 D1 2.09650 0.00055 -0.03213 0.00844 -0.02369 2.07281 D2 -2.00704 0.00010 -0.02487 -0.00175 -0.02672 -2.03376 D3 -0.05301 -0.00010 -0.04285 -0.00407 -0.04679 -0.09980 D4 0.07129 -0.00002 -0.03222 0.00057 -0.03166 0.03963 D5 2.25093 -0.00048 -0.02497 -0.00962 -0.03468 2.21625 D6 -2.07822 -0.00067 -0.04295 -0.01194 -0.05475 -2.13298 D7 -2.14924 0.00052 -0.03756 0.00840 -0.02920 -2.17845 D8 0.03040 0.00007 -0.03030 -0.00180 -0.03223 -0.00183 D9 1.98443 -0.00013 -0.04828 -0.00411 -0.05230 1.93213 D10 -1.61376 0.00022 0.00762 0.01151 0.01910 -1.59466 D11 1.62238 0.00076 0.00736 0.00880 0.01614 1.63851 D12 0.16595 0.00019 0.00342 0.01489 0.01831 0.18426 D13 -2.88110 0.00073 0.00317 0.01218 0.01534 -2.86576 D14 2.86494 -0.00038 -0.00037 0.00682 0.00647 2.87141 D15 -0.18211 0.00016 -0.00063 0.00411 0.00350 -0.17861 D16 3.06912 -0.00002 0.01277 -0.00887 0.00382 3.07294 D17 -1.08931 -0.00002 0.01296 -0.00851 0.00438 -1.08492 D18 0.94636 -0.00002 0.01203 -0.00863 0.00333 0.94969 D19 1.08009 0.00016 0.00984 -0.00067 0.00912 1.08921 D20 -3.07834 0.00017 0.01003 -0.00030 0.00969 -3.06865 D21 -1.04267 0.00017 0.00910 -0.00042 0.00863 -1.03404 D22 -0.94425 -0.00012 0.01737 -0.00711 0.01038 -0.93386 D23 1.18051 -0.00011 0.01756 -0.00674 0.01095 1.19146 D24 -3.06700 -0.00012 0.01663 -0.00686 0.00989 -3.05711 D25 -3.10550 -0.00006 0.00145 -0.00396 -0.00251 -3.10801 D26 -1.02949 -0.00001 0.00166 -0.00320 -0.00154 -1.03103 D27 1.09265 0.00000 0.00092 -0.00251 -0.00160 1.09105 D28 1.06585 -0.00006 -0.00066 -0.00435 -0.00500 1.06085 D29 -3.14132 -0.00000 -0.00045 -0.00359 -0.00403 3.13784 D30 -1.01919 0.00001 -0.00119 -0.00290 -0.00408 -1.02327 D31 -1.00053 -0.00002 0.00248 -0.00424 -0.00177 -1.00230 D32 1.07547 0.00003 0.00269 -0.00348 -0.00079 1.07468 D33 -3.08557 0.00004 0.00194 -0.00279 -0.00085 -3.08643 Item Value Threshold Converged? Maximum Force 0.002038 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.059466 0.001800 NO RMS Displacement 0.016341 0.001200 NO Predicted change in Energy=-5.572682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071622 0.435940 -0.310374 2 6 0 -0.018348 0.393109 1.390620 3 6 0 1.273363 -0.204998 1.956629 4 6 0 1.265558 -0.168461 3.486135 5 1 0 2.206970 -0.566919 3.865280 6 1 0 1.163703 0.850904 3.863953 7 1 0 0.455893 -0.772359 3.902104 8 1 0 1.379980 -1.233992 1.601824 9 1 0 2.122299 0.358605 1.565533 10 1 0 -0.230314 1.440727 1.599286 11 1 0 -0.873987 -0.130321 1.863199 12 6 0 -1.010872 -0.385355 -0.021638 13 1 0 -0.887113 -1.457414 0.084151 14 1 0 -2.021634 0.004529 0.023824 15 1 0 1.013800 -0.010934 -0.600128 16 1 0 -0.103217 1.446939 -0.657065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.703910 0.000000 3 C 2.644671 1.531867 0.000000 4 C 4.025452 2.520904 1.529962 0.000000 5 H 4.795990 3.463760 2.155355 1.090310 0.000000 6 H 4.334725 2.779244 2.182851 1.091891 1.760293 7 H 4.399161 2.809051 2.185184 1.092374 1.763472 8 H 2.856041 2.155779 1.093655 2.167735 2.500426 9 H 2.780339 2.148058 1.091465 2.168067 2.480443 10 H 2.178891 1.089025 2.257687 2.896086 3.886608 11 H 2.437056 1.108795 2.150678 2.685708 3.700168 12 C 1.389131 1.893564 3.027177 4.187320 5.049317 13 H 2.158613 2.426118 3.121278 4.227160 4.966212 14 H 2.163221 2.456071 3.825787 4.777359 5.741466 15 H 1.082291 2.278521 2.577216 4.097040 4.655388 16 H 1.082997 2.304512 3.384563 4.652866 5.462983 6 7 8 9 10 6 H 0.000000 7 H 1.771280 0.000000 8 H 3.083958 2.521573 0.000000 9 H 2.538503 3.084729 1.757475 0.000000 10 H 2.723947 3.266741 3.122046 2.589771 0.000000 11 H 3.019602 2.517524 2.523247 3.050472 1.718184 12 C 4.621140 4.206771 3.011974 3.590174 2.563444 13 H 4.880684 4.104842 2.737327 3.814312 3.335602 14 H 5.060565 4.667199 3.949050 4.435585 2.784524 15 H 4.548984 4.600121 2.545299 2.460775 2.914200 16 H 4.732858 5.101363 3.806552 3.328262 2.259936 11 12 13 14 15 11 H 0.000000 12 C 1.906932 0.000000 13 H 2.219540 1.084351 0.000000 14 H 2.172229 1.084305 1.851500 0.000000 15 H 3.105796 2.138723 2.484756 3.098938 0.000000 16 H 3.071411 2.141240 3.098251 2.494892 1.837488 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.613157 0.676716 -0.105378 2 6 0 0.178153 -0.170638 -0.460427 3 6 0 -0.985749 0.442172 0.324691 4 6 0 -2.307538 -0.233668 -0.045305 5 1 0 -3.124563 0.240599 0.499045 6 1 0 -2.523592 -0.138805 -1.111395 7 1 0 -2.306439 -1.295142 0.212675 8 1 0 -0.792603 0.337708 1.396075 9 1 0 -1.030227 1.511319 0.109650 10 1 0 0.164899 -0.081867 -1.545747 11 1 0 0.157628 -1.267959 -0.302650 12 6 0 1.845929 -0.627972 0.310904 13 1 0 1.628154 -0.938263 1.326832 14 1 0 2.327970 -1.351847 -0.336676 15 1 0 1.373529 1.433297 0.630500 16 1 0 2.061533 1.031302 -1.025221 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7142510 2.5246560 2.3957026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.0603802273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.09D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999963 -0.008583 0.000193 0.000176 Ang= -0.98 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.889757515 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0051 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 0.000307233 0.000848290 -0.001663857 2 6 -0.000949814 -0.000697782 0.001542217 3 6 0.000108625 0.000070764 -0.000554370 4 6 -0.000104378 0.000149749 0.000235496 5 1 0.000067690 -0.000041410 0.000008347 6 1 0.000016538 -0.000060127 -0.000085335 7 1 0.000028489 -0.000003143 -0.000113986 8 1 0.000003712 0.000056847 0.000064356 9 1 -0.000124967 0.000032291 0.000058258 10 1 0.000358548 0.000135725 -0.000156463 11 1 0.000216290 0.000170389 -0.000343486 12 6 -0.000122294 -0.000387097 0.000773791 13 1 -0.000029060 -0.000012081 0.000013897 14 1 -0.000043044 0.000097181 -0.000197433 15 1 0.000061828 0.000114396 0.000039040 16 1 0.000204604 -0.000473992 0.000379530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663857 RMS 0.000443257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680294 RMS 0.000181446 Search for a local minimum. Step number 16 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -5.43D-05 DEPred=-5.57D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.5458D+00 3.8125D-01 Trust test= 9.75D-01 RLast= 1.27D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 0 1 1 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00238 0.00252 0.02303 0.02817 Eigenvalues --- 0.03478 0.03583 0.03703 0.03769 0.04795 Eigenvalues --- 0.05291 0.05574 0.06047 0.06545 0.07338 Eigenvalues --- 0.08109 0.08686 0.10812 0.12234 0.14297 Eigenvalues --- 0.14960 0.15761 0.16015 0.16098 0.16269 Eigenvalues --- 0.21501 0.22250 0.26666 0.28158 0.30476 Eigenvalues --- 0.34465 0.34725 0.34763 0.34810 0.34813 Eigenvalues --- 0.34816 0.34829 0.34842 0.34885 0.34910 Eigenvalues --- 0.36323 0.49632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-3.05550862D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13799 -0.10320 -0.03479 Iteration 1 RMS(Cart)= 0.00506184 RMS(Int)= 0.00002558 Iteration 2 RMS(Cart)= 0.00002316 RMS(Int)= 0.00001462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21992 0.00068 -0.00078 0.01027 0.00948 3.22940 R2 2.62508 0.00045 -0.00011 -0.00019 -0.00030 2.62478 R3 2.04523 -0.00000 0.00005 -0.00015 -0.00009 2.04514 R4 2.04657 -0.00060 0.00040 -0.00152 -0.00112 2.04545 R5 2.89481 -0.00023 -0.00121 0.00051 -0.00070 2.89411 R6 2.05796 0.00003 0.00031 -0.00003 0.00028 2.05824 R7 2.09532 -0.00039 0.00046 -0.00138 -0.00092 2.09440 R8 2.89121 0.00005 0.00041 0.00061 0.00102 2.89223 R9 2.06671 -0.00007 0.00002 -0.00031 -0.00028 2.06643 R10 2.06257 -0.00010 0.00011 -0.00039 -0.00028 2.06229 R11 2.06039 0.00008 -0.00009 0.00013 0.00004 2.06043 R12 2.06338 -0.00009 0.00003 -0.00025 -0.00021 2.06317 R13 2.06429 -0.00006 0.00003 -0.00019 -0.00016 2.06412 R14 2.04913 0.00001 -0.00001 -0.00030 -0.00031 2.04881 R15 2.04904 0.00007 -0.00004 -0.00008 -0.00012 2.04892 A1 1.30414 -0.00063 0.00082 -0.00842 -0.00760 1.29655 A2 1.87848 0.00015 -0.00078 -0.00147 -0.00224 1.87624 A3 1.91189 0.00011 0.00180 -0.00088 0.00092 1.91281 A4 2.08278 0.00013 0.00077 0.00239 0.00313 2.08591 A5 2.08594 0.00017 -0.00130 0.00161 0.00030 2.08623 A6 2.02671 -0.00012 -0.00028 0.00084 0.00054 2.02725 A7 1.91150 -0.00036 0.00227 -0.00544 -0.00319 1.90830 A8 1.74912 0.00008 -0.00170 -0.00118 -0.00293 1.74619 A9 2.06928 0.00001 -0.00159 0.00309 0.00143 2.07071 A10 2.05887 -0.00008 0.00028 -0.00323 -0.00295 2.05592 A11 1.88484 0.00030 0.00267 0.00296 0.00564 1.89048 A12 1.79493 0.00005 -0.00252 0.00395 0.00140 1.79633 A13 1.93452 -0.00009 0.00045 -0.00088 -0.00043 1.93408 A14 1.90677 0.00007 0.00044 0.00129 0.00173 1.90850 A15 1.89848 -0.00002 -0.00000 -0.00038 -0.00038 1.89810 A16 1.92548 -0.00000 -0.00038 -0.00012 -0.00050 1.92497 A17 1.92821 0.00003 -0.00010 -0.00062 -0.00072 1.92749 A18 1.86897 0.00002 -0.00042 0.00078 0.00036 1.86933 A19 1.91188 0.00001 -0.00018 -0.00002 -0.00019 1.91168 A20 1.94839 -0.00005 0.00018 -0.00020 -0.00001 1.94838 A21 1.95116 -0.00013 0.00004 -0.00083 -0.00079 1.95037 A22 1.87695 0.00004 0.00013 0.00038 0.00051 1.87747 A23 1.88129 0.00005 0.00002 0.00030 0.00032 1.88161 A24 1.89147 0.00009 -0.00020 0.00042 0.00022 1.89169 A25 2.11282 0.00012 0.00058 0.00043 0.00100 2.11382 A26 2.12062 -0.00018 -0.00075 -0.00158 -0.00233 2.11828 A27 2.04631 0.00006 0.00020 0.00043 0.00062 2.04693 D1 2.07281 0.00008 -0.00711 0.00274 -0.00437 2.06843 D2 -2.03376 -0.00014 -0.00666 -0.00419 -0.01086 -2.04462 D3 -0.09980 -0.00002 -0.01158 0.00105 -0.01050 -0.11030 D4 0.03963 0.00011 -0.00822 0.00184 -0.00640 0.03323 D5 2.21625 -0.00011 -0.00777 -0.00509 -0.01288 2.20336 D6 -2.13298 0.00001 -0.01269 0.00014 -0.01253 -2.14550 D7 -2.17845 0.00008 -0.00852 0.00238 -0.00615 -2.18460 D8 -0.00183 -0.00013 -0.00807 -0.00455 -0.01264 -0.01447 D9 1.93213 -0.00002 -0.01299 0.00069 -0.01228 1.91985 D10 -1.59466 -0.00001 0.00355 -0.00145 0.00210 -1.59255 D11 1.63851 0.00009 0.00311 0.00801 0.01111 1.64963 D12 0.18426 -0.00018 0.00294 -0.00788 -0.00496 0.17930 D13 -2.86576 -0.00008 0.00250 0.00157 0.00406 -2.86170 D14 2.87141 0.00021 0.00085 0.00413 0.00499 2.87639 D15 -0.17861 0.00031 0.00041 0.01358 0.01400 -0.16461 D16 3.07294 -0.00007 0.00205 -0.00492 -0.00288 3.07006 D17 -1.08492 -0.00008 0.00215 -0.00478 -0.00264 -1.08757 D18 0.94969 -0.00003 0.00190 -0.00334 -0.00146 0.94823 D19 1.08921 0.00015 0.00244 0.00260 0.00503 1.09424 D20 -3.06865 0.00014 0.00254 0.00274 0.00526 -3.06339 D21 -1.03404 0.00019 0.00228 0.00418 0.00644 -1.02759 D22 -0.93386 -0.00009 0.00351 -0.00271 0.00083 -0.93304 D23 1.19146 -0.00011 0.00361 -0.00257 0.00106 1.19252 D24 -3.05711 -0.00006 0.00335 -0.00113 0.00224 -3.05487 D25 -3.10801 0.00002 -0.00017 0.00073 0.00055 -3.10745 D26 -1.03103 0.00004 -0.00001 0.00107 0.00106 -1.02997 D27 1.09105 0.00003 -0.00011 0.00088 0.00077 1.09183 D28 1.06085 -0.00001 -0.00077 -0.00023 -0.00100 1.05986 D29 3.13784 0.00001 -0.00061 0.00012 -0.00049 3.13734 D30 -1.02327 0.00000 -0.00071 -0.00007 -0.00078 -1.02405 D31 -1.00230 -0.00005 0.00005 -0.00074 -0.00069 -1.00299 D32 1.07468 -0.00003 0.00021 -0.00039 -0.00018 1.07450 D33 -3.08643 -0.00003 0.00011 -0.00058 -0.00047 -3.08689 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.019504 0.001800 NO RMS Displacement 0.005070 0.001200 NO Predicted change in Energy=-1.527099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071803 0.437640 -0.313449 2 6 0 -0.021454 0.393101 1.392350 3 6 0 1.270240 -0.206920 1.955364 4 6 0 1.265403 -0.169818 3.485409 5 1 0 2.207183 -0.569224 3.862705 6 1 0 1.164897 0.849644 3.863004 7 1 0 0.455815 -0.773014 3.902319 8 1 0 1.376061 -1.236091 1.601294 9 1 0 2.118768 0.356281 1.563213 10 1 0 -0.226135 1.442725 1.598971 11 1 0 -0.880473 -0.124460 1.864111 12 6 0 -1.006452 -0.386227 -0.017050 13 1 0 -0.879210 -1.457129 0.094472 14 1 0 -2.018666 0.000536 0.020535 15 1 0 1.017526 -0.004095 -0.599324 16 1 0 -0.107604 1.447051 -0.660589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.708927 0.000000 3 C 2.645604 1.531497 0.000000 4 C 4.028028 2.520669 1.530502 0.000000 5 H 4.797279 3.463459 2.155708 1.090333 0.000000 6 H 4.336745 2.778487 2.183235 1.091780 1.760553 7 H 4.402937 2.808480 2.185037 1.092287 1.763629 8 H 2.858095 2.156611 1.093506 2.167734 2.499891 9 H 2.778227 2.147347 1.091319 2.167913 2.480331 10 H 2.180897 1.089173 2.255546 2.895450 3.885031 11 H 2.442244 1.108306 2.154227 2.689878 3.704836 12 C 1.388972 1.887851 3.017598 4.180356 5.041174 13 H 2.158929 2.417350 3.105813 4.213666 4.951139 14 H 2.161635 2.454555 3.821453 4.776973 5.739747 15 H 1.082241 2.281229 2.575156 4.095601 4.652349 16 H 1.082406 2.309283 3.387814 4.657114 5.466607 6 7 8 9 10 6 H 0.000000 7 H 1.771260 0.000000 8 H 3.083863 2.521113 0.000000 9 H 2.538171 3.084175 1.757473 0.000000 10 H 2.722602 3.268023 3.121393 2.584610 0.000000 11 H 3.021256 2.522019 2.529178 3.052392 1.718874 12 C 4.614862 4.201105 3.002944 3.579881 2.562320 13 H 4.868409 4.092677 2.721327 3.799148 3.331542 14 H 5.061682 4.667942 3.943630 4.429985 2.790078 15 H 4.545652 4.601255 2.547367 2.453400 2.910752 16 H 4.736987 5.105513 3.810069 3.330436 2.262671 11 12 13 14 15 11 H 0.000000 12 C 1.903460 0.000000 13 H 2.215317 1.084186 0.000000 14 H 2.170226 1.084239 1.851651 0.000000 15 H 3.112137 2.140456 2.488025 3.098823 0.000000 16 H 3.072635 2.140789 3.098347 2.491685 1.837251 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.616846 0.677165 -0.104588 2 6 0 0.178308 -0.173347 -0.461897 3 6 0 -0.982828 0.440770 0.325573 4 6 0 -2.307144 -0.230508 -0.045923 5 1 0 -3.122548 0.245021 0.499802 6 1 0 -2.522816 -0.132912 -1.111730 7 1 0 -2.308424 -1.292385 0.210019 8 1 0 -0.790801 0.333801 1.396758 9 1 0 -1.024666 1.510209 0.112203 10 1 0 0.164224 -0.075712 -1.546594 11 1 0 0.158971 -1.271245 -0.311604 12 6 0 1.838725 -0.629071 0.312256 13 1 0 1.613235 -0.939486 1.326285 14 1 0 2.327616 -1.351618 -0.331550 15 1 0 1.372917 1.436200 0.627265 16 1 0 2.068846 1.028070 -1.023373 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7043724 2.5281753 2.3992071 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.1015938606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.09D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000425 0.000282 0.000622 Ang= -0.09 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) = -196.889775125 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0051 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 -0.000008359 0.000249665 -0.001035059 2 6 -0.000305343 -0.000220484 0.001165739 3 6 -0.000068922 0.000118625 -0.000072649 4 6 -0.000064758 0.000017421 -0.000035847 5 1 0.000026369 -0.000014100 0.000035397 6 1 0.000026305 -0.000007087 -0.000058029 7 1 0.000011803 -0.000019606 -0.000041308 8 1 -0.000050168 -0.000008859 -0.000010744 9 1 -0.000038641 0.000020153 0.000044817 10 1 0.000130143 0.000035347 -0.000335370 11 1 0.000313420 0.000190029 0.000001242 12 6 0.000037241 -0.000227750 -0.000050684 13 1 -0.000031631 -0.000070164 -0.000156830 14 1 -0.000082925 0.000023360 0.000091705 15 1 0.000007760 0.000007662 0.000141692 16 1 0.000097705 -0.000094211 0.000315928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165739 RMS 0.000257599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691995 RMS 0.000149343 Search for a local minimum. Step number 17 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.76D-05 DEPred=-1.53D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 2.5458D+00 1.2427D-01 Trust test= 1.15D+00 RLast= 4.14D-02 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00237 0.00258 0.02064 0.02532 Eigenvalues --- 0.03022 0.03555 0.03699 0.03823 0.04804 Eigenvalues --- 0.05300 0.05579 0.05989 0.07272 0.07357 Eigenvalues --- 0.08132 0.09526 0.11219 0.12288 0.13663 Eigenvalues --- 0.14947 0.15923 0.16073 0.16086 0.16284 Eigenvalues --- 0.21715 0.22414 0.26618 0.28310 0.33357 Eigenvalues --- 0.34482 0.34730 0.34764 0.34812 0.34815 Eigenvalues --- 0.34819 0.34827 0.34855 0.34890 0.34935 Eigenvalues --- 0.38214 0.49406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-1.74255928D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64524 -0.65609 0.07468 -0.06383 Iteration 1 RMS(Cart)= 0.00575436 RMS(Int)= 0.00002990 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00001976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22940 0.00069 0.00561 0.00290 0.00850 3.23791 R2 2.62478 0.00020 -0.00009 -0.00125 -0.00133 2.62344 R3 2.04514 -0.00003 -0.00006 -0.00011 -0.00017 2.04497 R4 2.04545 -0.00021 -0.00045 -0.00054 -0.00099 2.04446 R5 2.89411 -0.00023 -0.00131 -0.00064 -0.00195 2.89216 R6 2.05824 -0.00005 0.00037 -0.00026 0.00011 2.05835 R7 2.09440 -0.00033 -0.00009 -0.00127 -0.00136 2.09303 R8 2.89223 -0.00010 0.00081 -0.00046 0.00035 2.89258 R9 2.06643 0.00001 -0.00010 -0.00002 -0.00013 2.06630 R10 2.06229 -0.00004 -0.00009 -0.00008 -0.00017 2.06212 R11 2.06043 0.00004 -0.00010 0.00024 0.00014 2.06057 R12 2.06317 -0.00003 -0.00008 -0.00007 -0.00016 2.06301 R13 2.06412 -0.00001 -0.00007 -0.00002 -0.00009 2.06403 R14 2.04881 0.00005 -0.00024 0.00029 0.00005 2.04887 R15 2.04892 0.00009 -0.00017 0.00031 0.00014 2.04905 A1 1.29655 0.00054 -0.00633 0.00443 -0.00189 1.29466 A2 1.87624 -0.00011 -0.00158 -0.00157 -0.00313 1.87311 A3 1.91281 -0.00042 0.00257 -0.00569 -0.00313 1.90968 A4 2.08591 -0.00012 0.00225 0.00005 0.00226 2.08817 A5 2.08623 -0.00001 -0.00031 0.00141 0.00111 2.08734 A6 2.02725 0.00014 0.00034 0.00014 0.00044 2.02769 A7 1.90830 0.00002 0.00000 -0.00107 -0.00111 1.90719 A8 1.74619 -0.00025 -0.00300 -0.00312 -0.00618 1.74001 A9 2.07071 0.00018 0.00028 0.00123 0.00141 2.07212 A10 2.05592 0.00010 -0.00080 -0.00045 -0.00125 2.05467 A11 1.89048 -0.00011 0.00422 0.00136 0.00557 1.89606 A12 1.79633 0.00007 -0.00122 0.00195 0.00068 1.79701 A13 1.93408 -0.00005 0.00017 -0.00077 -0.00060 1.93348 A14 1.90850 -0.00002 0.00142 -0.00077 0.00065 1.90915 A15 1.89810 0.00002 -0.00026 0.00034 0.00008 1.89818 A16 1.92497 0.00002 -0.00068 0.00039 -0.00029 1.92468 A17 1.92749 0.00000 -0.00056 0.00040 -0.00016 1.92733 A18 1.86933 0.00002 -0.00006 0.00043 0.00037 1.86970 A19 1.91168 0.00005 -0.00011 0.00004 -0.00007 1.91161 A20 1.94838 -0.00007 -0.00006 0.00008 0.00002 1.94840 A21 1.95037 -0.00005 -0.00045 0.00009 -0.00036 1.95001 A22 1.87747 0.00001 0.00038 -0.00019 0.00019 1.87766 A23 1.88161 -0.00000 0.00027 -0.00031 -0.00004 1.88157 A24 1.89169 0.00006 0.00001 0.00027 0.00028 1.89197 A25 2.11382 -0.00001 0.00068 0.00043 0.00110 2.11492 A26 2.11828 0.00003 -0.00166 0.00028 -0.00139 2.11689 A27 2.04693 -0.00003 0.00052 -0.00060 -0.00009 2.04683 D1 2.06843 -0.00008 -0.00961 0.00183 -0.00778 2.06065 D2 -2.04462 -0.00008 -0.01217 -0.00089 -0.01307 -2.05769 D3 -0.11030 -0.00009 -0.01567 -0.00008 -0.01571 -0.12602 D4 0.03323 -0.00008 -0.01085 0.00058 -0.01028 0.02295 D5 2.20336 -0.00009 -0.01342 -0.00213 -0.01556 2.18780 D6 -2.14550 -0.00009 -0.01691 -0.00133 -0.01821 -2.16372 D7 -2.18460 0.00011 -0.01189 0.00527 -0.00664 -2.19124 D8 -0.01447 0.00010 -0.01445 0.00255 -0.01193 -0.02639 D9 1.91985 0.00010 -0.01795 0.00336 -0.01458 1.90528 D10 -1.59255 -0.00022 0.00282 -0.00367 -0.00084 -1.59340 D11 1.64963 -0.00018 0.00861 -0.00497 0.00365 1.65328 D12 0.17930 -0.00006 -0.00265 -0.00320 -0.00586 0.17344 D13 -2.86170 -0.00001 0.00315 -0.00449 -0.00136 -2.86307 D14 2.87639 -0.00001 0.00306 0.00085 0.00392 2.88032 D15 -0.16461 0.00004 0.00886 -0.00044 0.00842 -0.15619 D16 3.07006 -0.00013 0.00090 0.00181 0.00269 3.07275 D17 -1.08757 -0.00014 0.00109 0.00129 0.00236 -1.08520 D18 0.94823 -0.00012 0.00166 0.00157 0.00322 0.95145 D19 1.09424 0.00012 0.00530 0.00687 0.01216 1.10640 D20 -3.06339 0.00011 0.00549 0.00635 0.01184 -3.05155 D21 -1.02759 0.00013 0.00606 0.00664 0.01269 -1.01491 D22 -0.93304 0.00004 0.00423 0.00362 0.00788 -0.92516 D23 1.19252 0.00003 0.00442 0.00310 0.00755 1.20007 D24 -3.05487 0.00005 0.00499 0.00338 0.00840 -3.04647 D25 -3.10745 -0.00001 0.00070 -0.00143 -0.00073 -3.10818 D26 -1.02997 -0.00001 0.00106 -0.00159 -0.00053 -1.03050 D27 1.09183 -0.00001 0.00072 -0.00112 -0.00041 1.09142 D28 1.05986 0.00002 -0.00073 -0.00022 -0.00095 1.05891 D29 3.13734 0.00002 -0.00037 -0.00038 -0.00075 3.13659 D30 -1.02405 0.00002 -0.00072 0.00009 -0.00063 -1.02467 D31 -1.00299 -0.00001 0.00012 -0.00124 -0.00113 -1.00411 D32 1.07450 -0.00001 0.00048 -0.00141 -0.00092 1.07357 D33 -3.08689 -0.00002 0.00013 -0.00094 -0.00080 -3.08769 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.023884 0.001800 NO RMS Displacement 0.005756 0.001200 NO Predicted change in Energy=-8.674756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069849 0.437949 -0.316085 2 6 0 -0.021926 0.395534 1.394357 3 6 0 1.268453 -0.207158 1.954719 4 6 0 1.264428 -0.172033 3.484998 5 1 0 2.205505 -0.574249 3.861279 6 1 0 1.166376 0.847074 3.863954 7 1 0 0.453695 -0.774140 3.901131 8 1 0 1.372586 -1.236063 1.599586 9 1 0 2.117493 0.355442 1.563070 10 1 0 -0.217791 1.448304 1.593706 11 1 0 -0.884674 -0.111821 1.868702 12 6 0 -1.003018 -0.390062 -0.015025 13 1 0 -0.871454 -1.460249 0.098582 14 1 0 -2.017008 -0.007560 0.020279 15 1 0 1.019297 0.002367 -0.598696 16 1 0 -0.114107 1.446665 -0.661225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.713427 0.000000 3 C 2.647521 1.530465 0.000000 4 C 4.030798 2.519449 1.530687 0.000000 5 H 4.799578 3.462316 2.155874 1.090408 0.000000 6 H 4.340793 2.777564 2.183346 1.091696 1.760669 7 H 4.404703 2.806826 2.184907 1.092240 1.763628 8 H 2.858188 2.156129 1.093440 2.167634 2.499402 9 H 2.780446 2.146436 1.091227 2.167892 2.480693 10 H 2.179646 1.089233 2.253843 2.898181 3.886511 11 H 2.446765 1.107586 2.156952 2.689736 3.705861 12 C 1.388266 1.888401 3.012130 4.176004 5.035303 13 H 2.158971 2.417573 3.097529 4.205865 4.940704 14 H 2.160230 2.455794 3.817873 4.774846 5.736204 15 H 1.082152 2.282758 2.574084 4.094760 4.650909 16 H 1.081883 2.310582 3.389656 4.659582 5.469711 6 7 8 9 10 6 H 0.000000 7 H 1.771336 0.000000 8 H 3.083723 2.520882 0.000000 9 H 2.537793 3.083944 1.757586 0.000000 10 H 2.726063 3.273280 3.120122 2.578534 0.000000 11 H 3.017832 2.522036 2.536054 3.053646 1.718822 12 C 4.613377 4.195927 2.994358 3.575436 2.565967 13 H 4.863590 4.084867 2.709056 3.791472 3.335019 14 H 5.063415 4.664014 3.936087 4.427875 2.798642 15 H 4.544271 4.601229 2.547737 2.450291 2.903058 16 H 4.740927 5.105827 3.810322 3.334410 2.257314 11 12 13 14 15 11 H 0.000000 12 C 1.907839 0.000000 13 H 2.225255 1.084213 0.000000 14 H 2.170189 1.084311 1.851684 0.000000 15 H 3.118685 2.141128 2.490057 3.098771 0.000000 16 H 3.069721 2.140398 3.098554 2.490031 1.836984 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.620710 0.676150 -0.101847 2 6 0 0.176772 -0.171402 -0.465895 3 6 0 -0.981056 0.439200 0.327151 4 6 0 -2.306699 -0.229181 -0.045592 5 1 0 -3.120640 0.243397 0.505008 6 1 0 -2.524623 -0.125006 -1.110232 7 1 0 -2.307680 -1.292490 0.204130 8 1 0 -0.787426 0.326118 1.397352 9 1 0 -1.022608 1.509676 0.119467 10 1 0 0.165031 -0.056988 -1.549039 11 1 0 0.156621 -1.270678 -0.331979 12 6 0 1.834392 -0.631304 0.313105 13 1 0 1.604662 -0.943435 1.325684 14 1 0 2.325240 -1.353168 -0.330100 15 1 0 1.373160 1.435686 0.628137 16 1 0 2.073545 1.026117 -1.019961 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6885798 2.5291566 2.4011499 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.0994429223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.09D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002149 0.000086 0.000471 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.889786636 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0051 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 0.000136006 0.000153240 -0.000627889 2 6 -0.000237615 -0.000225097 0.000821555 3 6 -0.000167597 0.000066896 0.000138851 4 6 0.000095321 -0.000086853 -0.000069618 5 1 -0.000022700 0.000025296 0.000043868 6 1 0.000014032 0.000031534 -0.000032424 7 1 -0.000009843 -0.000016322 -0.000016887 8 1 -0.000021240 -0.000050749 -0.000003275 9 1 0.000047424 -0.000004881 0.000032725 10 1 -0.000022057 0.000015685 -0.000354788 11 1 0.000331591 0.000049949 0.000150439 12 6 -0.000124660 0.000023075 -0.000373440 13 1 0.000063719 0.000002262 0.000010641 14 1 -0.000042159 -0.000037364 0.000175825 15 1 -0.000006433 -0.000088338 0.000098038 16 1 -0.000033788 0.000141666 0.000006380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821555 RMS 0.000193551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715477 RMS 0.000132065 Search for a local minimum. Step number 18 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -1.15D-05 DEPred=-8.67D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 2.5458D+00 1.5151D-01 Trust test= 1.33D+00 RLast= 5.05D-02 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00237 0.00260 0.01189 0.02509 Eigenvalues --- 0.03000 0.03554 0.03695 0.03852 0.04812 Eigenvalues --- 0.05307 0.05585 0.05985 0.07112 0.07515 Eigenvalues --- 0.08146 0.09416 0.12156 0.12318 0.13182 Eigenvalues --- 0.14960 0.16017 0.16085 0.16229 0.16530 Eigenvalues --- 0.21758 0.24020 0.27171 0.28335 0.31676 Eigenvalues --- 0.34520 0.34724 0.34777 0.34808 0.34814 Eigenvalues --- 0.34816 0.34831 0.34868 0.34905 0.34924 Eigenvalues --- 0.41575 0.48347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-1.63462131D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78204 -0.38461 -0.38314 -0.07291 0.05862 Iteration 1 RMS(Cart)= 0.00374602 RMS(Int)= 0.00003071 Iteration 2 RMS(Cart)= 0.00001712 RMS(Int)= 0.00002641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23791 0.00072 0.01087 0.00331 0.01419 3.25210 R2 2.62344 0.00005 -0.00127 -0.00054 -0.00180 2.62164 R3 2.04497 0.00000 -0.00017 0.00004 -0.00013 2.04484 R4 2.04446 0.00014 -0.00146 0.00100 -0.00046 2.04400 R5 2.89216 -0.00001 -0.00103 -0.00007 -0.00111 2.89105 R6 2.05835 -0.00005 0.00003 -0.00008 -0.00005 2.05830 R7 2.09303 -0.00022 -0.00189 -0.00038 -0.00227 2.09077 R8 2.89258 -0.00007 0.00055 -0.00005 0.00050 2.89308 R9 2.06630 0.00005 -0.00029 0.00014 -0.00014 2.06616 R10 2.06212 0.00002 -0.00032 0.00017 -0.00015 2.06197 R11 2.06057 -0.00001 0.00025 -0.00020 0.00005 2.06062 R12 2.06301 0.00002 -0.00025 0.00014 -0.00011 2.06289 R13 2.06403 0.00001 -0.00017 0.00008 -0.00009 2.06394 R14 2.04887 0.00001 -0.00005 -0.00005 -0.00010 2.04877 R15 2.04905 0.00003 0.00014 -0.00011 0.00003 2.04908 A1 1.29466 0.00028 -0.00313 0.00006 -0.00307 1.29159 A2 1.87311 -0.00011 -0.00324 -0.00068 -0.00391 1.86920 A3 1.90968 -0.00014 -0.00387 0.00046 -0.00341 1.90627 A4 2.08817 -0.00009 0.00282 -0.00040 0.00238 2.09056 A5 2.08734 -0.00003 0.00141 -0.00003 0.00131 2.08865 A6 2.02769 0.00010 0.00056 0.00043 0.00093 2.02862 A7 1.90719 0.00021 -0.00400 0.00091 -0.00311 1.90408 A8 1.74001 -0.00037 -0.00501 -0.00271 -0.00773 1.73228 A9 2.07212 0.00023 0.00223 0.00166 0.00398 2.07609 A10 2.05467 0.00016 -0.00317 0.00127 -0.00201 2.05267 A11 1.89606 -0.00031 0.00615 -0.00117 0.00497 1.90103 A12 1.79701 0.00010 0.00300 0.00014 0.00321 1.80022 A13 1.93348 0.00004 -0.00105 0.00002 -0.00102 1.93246 A14 1.90915 -0.00003 0.00093 -0.00007 0.00085 1.91000 A15 1.89818 0.00003 -0.00007 0.00096 0.00089 1.89907 A16 1.92468 -0.00001 -0.00011 -0.00051 -0.00062 1.92406 A17 1.92733 -0.00005 -0.00033 -0.00027 -0.00059 1.92673 A18 1.86970 0.00001 0.00070 -0.00012 0.00058 1.87028 A19 1.91161 0.00009 -0.00015 0.00030 0.00015 1.91176 A20 1.94840 -0.00007 0.00006 -0.00035 -0.00029 1.94811 A21 1.95001 -0.00003 -0.00065 0.00007 -0.00058 1.94943 A22 1.87766 -0.00002 0.00031 -0.00008 0.00023 1.87789 A23 1.88157 -0.00002 0.00004 0.00010 0.00014 1.88171 A24 1.89197 0.00004 0.00043 -0.00003 0.00040 1.89238 A25 2.11492 -0.00014 0.00124 -0.00084 0.00039 2.11530 A26 2.11689 0.00017 -0.00189 0.00119 -0.00071 2.11618 A27 2.04683 -0.00002 0.00007 0.00001 0.00007 2.04690 D1 2.06065 -0.00006 -0.00169 -0.00007 -0.00179 2.05886 D2 -2.05769 0.00002 -0.00991 0.00033 -0.00953 -2.06722 D3 -0.12602 -0.00001 -0.00850 -0.00062 -0.00916 -0.13518 D4 0.02295 -0.00005 -0.00454 0.00023 -0.00433 0.01863 D5 2.18780 0.00004 -0.01276 0.00063 -0.01207 2.17573 D6 -2.16372 0.00001 -0.01135 -0.00032 -0.01170 -2.17542 D7 -2.19124 -0.00001 -0.00049 -0.00016 -0.00066 -2.19190 D8 -0.02639 0.00008 -0.00870 0.00025 -0.00840 -0.03480 D9 1.90528 0.00005 -0.00730 -0.00070 -0.00803 1.89725 D10 -1.59340 -0.00001 -0.00109 0.00103 -0.00006 -1.59346 D11 1.65328 -0.00011 0.00602 -0.00317 0.00286 1.65613 D12 0.17344 0.00003 -0.00698 0.00034 -0.00665 0.16679 D13 -2.86307 -0.00007 0.00013 -0.00385 -0.00374 -2.86681 D14 2.88032 0.00001 0.00522 0.00046 0.00569 2.88601 D15 -0.15619 -0.00009 0.01232 -0.00373 0.00860 -0.14759 D16 3.07275 -0.00015 -0.00156 -0.00149 -0.00302 3.06973 D17 -1.08520 -0.00016 -0.00175 -0.00216 -0.00389 -1.08909 D18 0.95145 -0.00014 -0.00044 -0.00180 -0.00221 0.94923 D19 1.10640 0.00007 0.00966 0.00056 0.01022 1.11662 D20 -3.05155 0.00007 0.00947 -0.00011 0.00935 -3.04220 D21 -1.01491 0.00008 0.01077 0.00025 0.01102 -1.00388 D22 -0.92516 0.00007 0.00314 0.00046 0.00357 -0.92159 D23 1.20007 0.00006 0.00295 -0.00021 0.00271 1.20278 D24 -3.04647 0.00008 0.00425 0.00015 0.00438 -3.04209 D25 -3.10818 -0.00001 -0.00068 -0.00012 -0.00080 -3.10898 D26 -1.03050 -0.00001 -0.00035 -0.00025 -0.00060 -1.03109 D27 1.09142 -0.00003 -0.00022 -0.00048 -0.00070 1.09072 D28 1.05891 0.00001 -0.00108 0.00030 -0.00078 1.05813 D29 3.13659 0.00000 -0.00075 0.00017 -0.00058 3.13601 D30 -1.02467 -0.00001 -0.00062 -0.00006 -0.00068 -1.02536 D31 -1.00411 0.00003 -0.00168 0.00093 -0.00075 -1.00486 D32 1.07357 0.00002 -0.00135 0.00080 -0.00055 1.07303 D33 -3.08769 0.00001 -0.00122 0.00057 -0.00065 -3.08834 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.011078 0.001800 NO RMS Displacement 0.003750 0.001200 NO Predicted change in Energy=-7.891560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068797 0.438404 -0.319574 2 6 0 -0.025190 0.394053 1.398219 3 6 0 1.266172 -0.208617 1.954731 4 6 0 1.265270 -0.172355 3.485253 5 1 0 2.206647 -0.575280 3.860091 6 1 0 1.168862 0.847170 3.863335 7 1 0 0.454645 -0.773497 3.902865 8 1 0 1.369306 -1.237960 1.600809 9 1 0 2.114717 0.353520 1.561575 10 1 0 -0.213565 1.449452 1.590610 11 1 0 -0.889176 -0.106661 1.874564 12 6 0 -1.000936 -0.391322 -0.016495 13 1 0 -0.867062 -1.461073 0.098028 14 1 0 -2.015856 -0.011084 0.017001 15 1 0 1.021589 0.007169 -0.597289 16 1 0 -0.116517 1.448081 -0.660391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.720935 0.000000 3 C 2.650436 1.529880 0.000000 4 C 4.035008 2.518296 1.530952 0.000000 5 H 4.802870 3.461433 2.156231 1.090432 0.000000 6 H 4.344417 2.776305 2.183329 1.091637 1.760788 7 H 4.409828 2.804758 2.184695 1.092192 1.763697 8 H 2.861712 2.156184 1.093364 2.167365 2.498928 9 H 2.780597 2.146516 1.091146 2.167636 2.480786 10 H 2.179622 1.089205 2.251977 2.899463 3.886839 11 H 2.455413 1.106387 2.159247 2.690775 3.707565 12 C 1.387311 1.889526 3.009799 4.176826 5.034913 13 H 2.158295 2.416762 3.093005 4.204870 4.938161 14 H 2.158958 2.456552 3.816480 4.777087 5.737350 15 H 1.082082 2.286368 2.572779 4.093746 4.648854 16 H 1.081640 2.314561 3.390478 4.660635 5.470452 6 7 8 9 10 6 H 0.000000 7 H 1.771505 0.000000 8 H 3.083338 2.520277 0.000000 9 H 2.537012 3.083448 1.757836 0.000000 10 H 2.727476 3.276360 3.118938 2.573482 0.000000 11 H 3.016707 2.522802 2.540772 3.055013 1.720050 12 C 4.614647 4.198352 2.991741 3.571049 2.567331 13 H 4.863179 4.086130 2.703604 3.784934 3.335568 14 H 5.066883 4.667396 3.933572 4.424961 2.803152 15 H 4.541415 4.602418 2.550076 2.444500 2.897014 16 H 4.741032 5.107342 3.812547 3.333707 2.253093 11 12 13 14 15 11 H 0.000000 12 C 1.915627 0.000000 13 H 2.234055 1.084161 0.000000 14 H 2.174645 1.084327 1.851691 0.000000 15 H 3.126346 2.141664 2.491226 3.098993 0.000000 16 H 3.072495 2.140141 3.098660 2.489078 1.837252 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.624450 0.676454 -0.101949 2 6 0 0.174488 -0.175697 -0.466730 3 6 0 -0.979992 0.437779 0.327850 4 6 0 -2.307787 -0.226654 -0.045383 5 1 0 -3.120298 0.246815 0.506610 6 1 0 -2.525763 -0.119880 -1.109693 7 1 0 -2.310729 -1.290323 0.202578 8 1 0 -0.786926 0.322490 1.397841 9 1 0 -1.019329 1.508487 0.121366 10 1 0 0.165260 -0.050521 -1.548679 11 1 0 0.152901 -1.274634 -0.340389 12 6 0 1.833904 -0.630255 0.314309 13 1 0 1.602161 -0.941110 1.326766 14 1 0 2.326097 -1.352861 -0.327058 15 1 0 1.371848 1.437880 0.624222 16 1 0 2.074398 1.023903 -1.022150 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6874508 2.5268136 2.3996977 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.0405589112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.11D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000016 -0.000025 0.000292 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.889796018 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0051 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 0.000063817 0.000042819 -0.000157698 2 6 0.000102620 -0.000003209 0.000402254 3 6 -0.000228335 -0.000007938 0.000251943 4 6 0.000090133 -0.000113775 -0.000136104 5 1 -0.000038471 0.000040442 0.000024414 6 1 0.000001285 0.000045877 0.000016445 7 1 -0.000016055 -0.000004418 0.000033769 8 1 -0.000015189 -0.000082079 -0.000035080 9 1 0.000084978 -0.000027729 0.000004998 10 1 -0.000164352 -0.000005659 -0.000311092 11 1 0.000222780 -0.000048922 0.000224443 12 6 -0.000039972 0.000138413 -0.000534352 13 1 0.000089065 -0.000000897 0.000034306 14 1 -0.000014499 -0.000060669 0.000255514 15 1 -0.000037065 -0.000158211 0.000073329 16 1 -0.000100740 0.000245956 -0.000147088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534352 RMS 0.000152546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480242 RMS 0.000127351 Search for a local minimum. Step number 19 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -9.38D-06 DEPred=-7.89D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 2.5458D+00 1.1845D-01 Trust test= 1.19D+00 RLast= 3.95D-02 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00108 0.00238 0.00265 0.01107 0.02563 Eigenvalues --- 0.03049 0.03549 0.03714 0.03872 0.04819 Eigenvalues --- 0.05311 0.05585 0.05951 0.07239 0.07521 Eigenvalues --- 0.08164 0.09548 0.11866 0.12324 0.12811 Eigenvalues --- 0.14979 0.16004 0.16023 0.16128 0.16469 Eigenvalues --- 0.21739 0.23379 0.26971 0.28232 0.31125 Eigenvalues --- 0.34425 0.34726 0.34778 0.34804 0.34814 Eigenvalues --- 0.34815 0.34833 0.34854 0.34903 0.34912 Eigenvalues --- 0.42236 0.48823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-9.38437737D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14125 0.15409 0.02571 -0.35285 0.02656 RFO-DIIS coefs: 0.00524 Iteration 1 RMS(Cart)= 0.00375025 RMS(Int)= 0.00002054 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00001880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25210 0.00048 0.00772 0.00153 0.00924 3.26134 R2 2.62164 -0.00013 -0.00072 -0.00036 -0.00107 2.62057 R3 2.04484 0.00001 -0.00011 0.00003 -0.00008 2.04476 R4 2.04400 0.00029 -0.00080 0.00057 -0.00022 2.04378 R5 2.89105 0.00001 -0.00072 -0.00024 -0.00095 2.89010 R6 2.05830 -0.00003 0.00005 -0.00012 -0.00007 2.05823 R7 2.09077 -0.00006 -0.00110 -0.00025 -0.00136 2.08941 R8 2.89308 -0.00006 0.00042 -0.00026 0.00015 2.89323 R9 2.06616 0.00009 -0.00015 0.00019 0.00004 2.06620 R10 2.06197 0.00005 -0.00018 0.00013 -0.00006 2.06191 R11 2.06062 -0.00004 0.00008 -0.00009 -0.00001 2.06061 R12 2.06289 0.00005 -0.00014 0.00012 -0.00001 2.06288 R13 2.06394 0.00003 -0.00010 0.00008 -0.00002 2.06392 R14 2.04877 0.00002 -0.00010 0.00008 -0.00001 2.04875 R15 2.04908 -0.00000 0.00001 -0.00000 0.00001 2.04909 A1 1.29159 0.00017 -0.00367 0.00128 -0.00239 1.28920 A2 1.86920 -0.00007 -0.00202 -0.00074 -0.00275 1.86646 A3 1.90627 -0.00004 -0.00144 -0.00025 -0.00168 1.90459 A4 2.09056 -0.00012 0.00184 -0.00111 0.00067 2.09122 A5 2.08865 -0.00001 0.00088 0.00048 0.00130 2.08996 A6 2.02862 0.00009 0.00050 0.00048 0.00092 2.02954 A7 1.90408 0.00032 -0.00222 0.00121 -0.00104 1.90304 A8 1.73228 -0.00039 -0.00352 -0.00255 -0.00611 1.72618 A9 2.07609 0.00019 0.00177 0.00139 0.00319 2.07928 A10 2.05267 0.00023 -0.00162 0.00194 0.00024 2.05291 A11 1.90103 -0.00040 0.00358 -0.00184 0.00174 1.90277 A12 1.80022 0.00009 0.00159 0.00005 0.00167 1.80189 A13 1.93246 0.00002 -0.00054 0.00003 -0.00051 1.93195 A14 1.91000 -0.00004 0.00078 -0.00060 0.00017 1.91018 A15 1.89907 0.00005 0.00003 0.00079 0.00082 1.89988 A16 1.92406 0.00001 -0.00026 -0.00003 -0.00029 1.92377 A17 1.92673 -0.00004 -0.00034 -0.00004 -0.00038 1.92635 A18 1.87028 -0.00001 0.00039 -0.00016 0.00023 1.87051 A19 1.91176 0.00006 -0.00002 0.00030 0.00027 1.91203 A20 1.94811 -0.00002 -0.00008 -0.00015 -0.00024 1.94787 A21 1.94943 0.00003 -0.00045 0.00022 -0.00023 1.94920 A22 1.87789 -0.00003 0.00023 -0.00024 -0.00001 1.87788 A23 1.88171 -0.00003 0.00011 -0.00006 0.00005 1.88176 A24 1.89238 -0.00001 0.00025 -0.00008 0.00017 1.89254 A25 2.11530 -0.00019 0.00057 -0.00086 -0.00030 2.11501 A26 2.11618 0.00023 -0.00110 0.00136 0.00025 2.11643 A27 2.04690 -0.00002 0.00014 -0.00021 -0.00008 2.04682 D1 2.05886 -0.00014 -0.00262 -0.00167 -0.00431 2.05455 D2 -2.06722 0.00005 -0.00739 -0.00028 -0.00765 -2.07487 D3 -0.13518 -0.00003 -0.00705 -0.00136 -0.00842 -0.14360 D4 0.01863 -0.00006 -0.00411 -0.00087 -0.00500 0.01362 D5 2.17573 0.00013 -0.00889 0.00052 -0.00834 2.16739 D6 -2.17542 0.00005 -0.00854 -0.00056 -0.00911 -2.18453 D7 -2.19190 -0.00010 -0.00242 -0.00081 -0.00325 -2.19515 D8 -0.03480 0.00009 -0.00720 0.00058 -0.00659 -0.04138 D9 1.89725 0.00001 -0.00685 -0.00050 -0.00736 1.88989 D10 -1.59346 0.00003 -0.00033 -0.00012 -0.00044 -1.59389 D11 1.65613 -0.00014 0.00440 -0.00340 0.00101 1.65715 D12 0.16679 0.00006 -0.00491 -0.00011 -0.00503 0.16176 D13 -2.86681 -0.00010 -0.00017 -0.00339 -0.00358 -2.87039 D14 2.88601 -0.00001 0.00336 -0.00042 0.00296 2.88897 D15 -0.14759 -0.00017 0.00810 -0.00370 0.00441 -0.14318 D16 3.06973 -0.00012 -0.00091 -0.00188 -0.00278 3.06696 D17 -1.08909 -0.00011 -0.00107 -0.00229 -0.00335 -1.09244 D18 0.94923 -0.00011 -0.00015 -0.00237 -0.00251 0.94672 D19 1.11662 0.00002 0.00618 -0.00062 0.00556 1.12218 D20 -3.04220 0.00002 0.00602 -0.00103 0.00498 -3.03722 D21 -1.00388 0.00003 0.00693 -0.00111 0.00582 -0.99806 D22 -0.92159 0.00007 0.00245 -0.00054 0.00191 -0.91967 D23 1.20278 0.00007 0.00229 -0.00095 0.00133 1.20411 D24 -3.04209 0.00007 0.00321 -0.00103 0.00217 -3.03991 D25 -3.10898 -0.00001 -0.00010 -0.00004 -0.00014 -3.10912 D26 -1.03109 -0.00002 0.00012 -0.00024 -0.00012 -1.03122 D27 1.09072 -0.00003 0.00006 -0.00030 -0.00024 1.09048 D28 1.05813 0.00001 -0.00054 0.00071 0.00017 1.05830 D29 3.13601 0.00000 -0.00033 0.00051 0.00019 3.13620 D30 -1.02536 -0.00001 -0.00038 0.00045 0.00007 -1.02529 D31 -1.00486 0.00004 -0.00065 0.00094 0.00030 -1.00456 D32 1.07303 0.00003 -0.00043 0.00075 0.00031 1.07334 D33 -3.08834 0.00002 -0.00049 0.00068 0.00020 -3.08814 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.012673 0.001800 NO RMS Displacement 0.003752 0.001200 NO Predicted change in Energy=-4.081869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067690 0.440228 -0.322203 2 6 0 -0.026848 0.393916 1.400408 3 6 0 1.264041 -0.210473 1.954762 4 6 0 1.265421 -0.172641 3.485326 5 1 0 2.206450 -0.576979 3.859499 6 1 0 1.171532 0.847538 3.862255 7 1 0 0.454096 -0.771740 3.904483 8 1 0 1.364486 -1.240517 1.602041 9 1 0 2.113386 0.349418 1.560211 10 1 0 -0.210600 1.451026 1.587615 11 1 0 -0.891461 -0.102039 1.878926 12 6 0 -0.998289 -0.392603 -0.017017 13 1 0 -0.860356 -1.461836 0.097464 14 1 0 -2.014636 -0.016239 0.017060 15 1 0 1.022924 0.012730 -0.597135 16 1 0 -0.120134 1.450210 -0.660363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.725825 0.000000 3 C 2.653157 1.529376 0.000000 4 C 4.038248 2.517504 1.531032 0.000000 5 H 4.805791 3.460835 2.156497 1.090427 0.000000 6 H 4.346730 2.775352 2.183226 1.091630 1.760770 7 H 4.413961 2.803650 2.184592 1.092181 1.763718 8 H 2.865188 2.155884 1.093385 2.167242 2.499060 9 H 2.781475 2.146653 1.091117 2.167408 2.480644 10 H 2.178661 1.089171 2.251654 2.901076 3.887980 11 H 2.461502 1.105669 2.159560 2.690287 3.707464 12 C 1.386743 1.889816 3.006530 4.176024 5.033063 13 H 2.157600 2.415826 3.086832 4.202209 4.933678 14 H 2.158598 2.456254 3.813417 4.776202 5.735533 15 H 1.082041 2.288559 2.572963 4.093856 4.648664 16 H 1.081523 2.317593 3.393035 4.662633 5.472808 6 7 8 9 10 6 H 0.000000 7 H 1.771598 0.000000 8 H 3.083143 2.519881 0.000000 9 H 2.536655 3.083156 1.757981 0.000000 10 H 2.729189 3.278778 3.118575 2.572004 0.000000 11 H 3.015167 2.522282 2.542065 3.055241 1.720594 12 C 4.614632 4.198968 2.987141 3.566618 2.567930 13 H 4.861629 4.086247 2.694932 3.776694 3.335790 14 H 5.067870 4.666635 3.928039 4.422170 2.806075 15 H 4.539290 4.604729 2.554148 2.440617 2.891956 16 H 4.741908 5.109268 3.816095 3.336361 2.249797 11 12 13 14 15 11 H 0.000000 12 C 1.921052 0.000000 13 H 2.241344 1.084154 0.000000 14 H 2.176104 1.084331 1.851642 0.000000 15 H 3.131919 2.141525 2.490694 3.099168 0.000000 16 H 3.074477 2.140329 3.098748 2.489681 1.837641 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.627799 0.676341 -0.101949 2 6 0 0.173076 -0.177021 -0.468045 3 6 0 -0.978940 0.435779 0.329656 4 6 0 -2.308340 -0.224278 -0.045946 5 1 0 -3.119827 0.248271 0.508326 6 1 0 -2.526303 -0.112268 -1.109714 7 1 0 -2.313125 -1.289007 0.197344 8 1 0 -0.785858 0.315086 1.399069 9 1 0 -1.016625 1.507443 0.128036 10 1 0 0.166423 -0.042872 -1.548903 11 1 0 0.149217 -1.276016 -0.349109 12 6 0 1.832187 -0.630326 0.315070 13 1 0 1.598146 -0.939532 1.327496 14 1 0 2.323756 -1.354814 -0.324656 15 1 0 1.372418 1.438569 0.622344 16 1 0 2.077087 1.022171 -1.022946 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6846342 2.5256330 2.3995942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.0115563879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.12D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000836 0.000036 0.000370 Ang= -0.10 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) = -196.889800627 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0051 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 -0.000023854 -0.000112011 0.000107428 2 6 0.000238487 -0.000026513 0.000185895 3 6 -0.000139541 0.000020545 0.000217978 4 6 0.000071145 -0.000100983 -0.000120433 5 1 -0.000039062 0.000034357 0.000003506 6 1 -0.000008671 0.000042303 0.000039189 7 1 -0.000017659 0.000005854 0.000054746 8 1 -0.000006543 -0.000066511 -0.000033429 9 1 0.000108763 -0.000044849 0.000007785 10 1 -0.000175791 0.000000539 -0.000206899 11 1 0.000083766 -0.000064539 0.000172078 12 6 -0.000019425 0.000211254 -0.000538881 13 1 0.000081302 0.000015611 0.000072937 14 1 0.000015506 -0.000056384 0.000203332 15 1 -0.000028633 -0.000148811 0.000041390 16 1 -0.000139789 0.000290139 -0.000206621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538881 RMS 0.000138507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359472 RMS 0.000108402 Search for a local minimum. Step number 20 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -4.61D-06 DEPred=-4.08D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 2.5458D+00 8.4375D-02 Trust test= 1.13D+00 RLast= 2.81D-02 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00238 0.00267 0.00939 0.02521 Eigenvalues --- 0.03104 0.03526 0.03741 0.03881 0.04826 Eigenvalues --- 0.05314 0.05581 0.06034 0.07048 0.07462 Eigenvalues --- 0.08158 0.09105 0.10888 0.12260 0.12894 Eigenvalues --- 0.14972 0.15712 0.16023 0.16108 0.16424 Eigenvalues --- 0.21794 0.21959 0.27237 0.28222 0.31017 Eigenvalues --- 0.34396 0.34732 0.34776 0.34799 0.34813 Eigenvalues --- 0.34815 0.34835 0.34843 0.34888 0.34922 Eigenvalues --- 0.40884 0.49358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-5.78549534D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.41116 -1.14361 -1.06773 0.52225 0.35717 RFO-DIIS coefs: -0.05335 -0.02588 Iteration 1 RMS(Cart)= 0.00424797 RMS(Int)= 0.00002748 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00002612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26134 0.00032 0.00689 0.00052 0.00741 3.26875 R2 2.62057 -0.00022 -0.00090 -0.00032 -0.00122 2.61934 R3 2.04476 0.00002 0.00005 0.00003 0.00008 2.04484 R4 2.04378 0.00036 0.00092 0.00004 0.00096 2.04474 R5 2.89010 0.00008 -0.00067 -0.00019 -0.00085 2.88925 R6 2.05823 -0.00001 -0.00008 0.00012 0.00004 2.05828 R7 2.08941 0.00004 -0.00086 0.00018 -0.00068 2.08873 R8 2.89323 -0.00002 0.00004 0.00003 0.00006 2.89329 R9 2.06620 0.00007 0.00022 0.00004 0.00026 2.06645 R10 2.06191 0.00006 0.00017 -0.00000 0.00017 2.06208 R11 2.06061 -0.00005 -0.00019 0.00003 -0.00016 2.06045 R12 2.06288 0.00005 0.00016 0.00002 0.00018 2.06306 R13 2.06392 0.00003 0.00008 0.00000 0.00009 2.06401 R14 2.04875 0.00000 -0.00001 0.00004 0.00003 2.04879 R15 2.04909 -0.00003 -0.00009 -0.00005 -0.00013 2.04895 A1 1.28920 0.00014 -0.00022 -0.00033 -0.00057 1.28863 A2 1.86646 -0.00007 -0.00226 -0.00020 -0.00247 1.86398 A3 1.90459 0.00002 0.00019 0.00001 0.00019 1.90478 A4 2.09122 -0.00009 -0.00063 -0.00040 -0.00096 2.09026 A5 2.08996 -0.00004 0.00043 0.00024 0.00075 2.09070 A6 2.02954 0.00008 0.00088 0.00032 0.00128 2.03082 A7 1.90304 0.00033 0.00097 0.00051 0.00151 1.90455 A8 1.72618 -0.00031 -0.00601 -0.00008 -0.00605 1.72013 A9 2.07928 0.00007 0.00305 -0.00135 0.00163 2.08091 A10 2.05291 0.00016 0.00189 0.00028 0.00227 2.05518 A11 1.90277 -0.00031 -0.00064 0.00059 -0.00006 1.90270 A12 1.80189 0.00006 0.00062 -0.00009 0.00048 1.80237 A13 1.93195 -0.00001 -0.00009 -0.00055 -0.00064 1.93131 A14 1.91018 -0.00003 -0.00024 -0.00015 -0.00039 1.90979 A15 1.89988 0.00008 0.00143 0.00072 0.00214 1.90203 A16 1.92377 0.00002 -0.00045 0.00011 -0.00035 1.92343 A17 1.92635 -0.00004 -0.00044 0.00003 -0.00040 1.92595 A18 1.87051 -0.00002 -0.00018 -0.00014 -0.00032 1.87019 A19 1.91203 0.00002 0.00044 -0.00040 0.00004 1.91207 A20 1.94787 0.00001 -0.00032 0.00033 0.00002 1.94788 A21 1.94920 0.00006 0.00006 0.00040 0.00046 1.94966 A22 1.87788 -0.00002 -0.00017 -0.00004 -0.00021 1.87766 A23 1.88176 -0.00003 0.00007 -0.00007 -0.00000 1.88176 A24 1.89254 -0.00004 -0.00007 -0.00025 -0.00032 1.89222 A25 2.11501 -0.00015 -0.00114 0.00016 -0.00096 2.11405 A26 2.11643 0.00018 0.00148 0.00003 0.00152 2.11796 A27 2.04682 -0.00001 -0.00007 -0.00017 -0.00022 2.04659 D1 2.05455 -0.00008 -0.00385 -0.00032 -0.00415 2.05040 D2 -2.07487 0.00008 -0.00419 0.00016 -0.00407 -2.07894 D3 -0.14360 -0.00002 -0.00635 -0.00051 -0.00684 -0.15044 D4 0.01362 -0.00003 -0.00359 0.00013 -0.00344 0.01018 D5 2.16739 0.00013 -0.00393 0.00061 -0.00336 2.16402 D6 -2.18453 0.00003 -0.00609 -0.00006 -0.00613 -2.19066 D7 -2.19515 -0.00009 -0.00339 -0.00015 -0.00352 -2.19867 D8 -0.04138 0.00007 -0.00374 0.00034 -0.00344 -0.04482 D9 1.88989 -0.00003 -0.00590 -0.00033 -0.00621 1.88368 D10 -1.59389 0.00008 0.00165 0.00007 0.00171 -1.59218 D11 1.65715 -0.00008 -0.00189 -0.00023 -0.00212 1.65502 D12 0.16176 0.00009 -0.00106 -0.00026 -0.00130 0.16046 D13 -2.87039 -0.00007 -0.00459 -0.00056 -0.00513 -2.87552 D14 2.88897 -0.00002 0.00166 0.00027 0.00191 2.89088 D15 -0.14318 -0.00018 -0.00188 -0.00002 -0.00192 -0.14510 D16 3.06696 -0.00007 -0.00464 0.00045 -0.00422 3.06274 D17 -1.09244 -0.00007 -0.00543 0.00013 -0.00532 -1.09776 D18 0.94672 -0.00006 -0.00497 0.00029 -0.00471 0.94201 D19 1.12218 -0.00000 0.00105 0.00004 0.00109 1.12327 D20 -3.03722 -0.00000 0.00026 -0.00028 -0.00002 -3.03723 D21 -0.99806 0.00000 0.00072 -0.00012 0.00060 -0.99746 D22 -0.91967 0.00005 -0.00051 -0.00048 -0.00097 -0.92065 D23 1.20411 0.00005 -0.00130 -0.00080 -0.00208 1.20203 D24 -3.03991 0.00005 -0.00084 -0.00064 -0.00146 -3.04138 D25 -3.10912 -0.00002 -0.00005 -0.00053 -0.00058 -3.10970 D26 -1.03122 -0.00003 -0.00018 -0.00063 -0.00081 -1.03203 D27 1.09048 -0.00004 -0.00046 -0.00043 -0.00089 1.08959 D28 1.05830 0.00001 0.00061 -0.00005 0.00056 1.05886 D29 3.13620 -0.00000 0.00048 -0.00016 0.00033 3.13653 D30 -1.02529 -0.00001 0.00021 0.00004 0.00025 -1.02504 D31 -1.00456 0.00004 0.00139 0.00003 0.00142 -1.00314 D32 1.07334 0.00003 0.00126 -0.00008 0.00119 1.07453 D33 -3.08814 0.00003 0.00098 0.00012 0.00111 -3.08704 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.013425 0.001800 NO RMS Displacement 0.004250 0.001200 NO Predicted change in Energy=-1.943104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065950 0.443475 -0.324580 2 6 0 -0.026964 0.393106 1.401937 3 6 0 1.262888 -0.213109 1.955466 4 6 0 1.265580 -0.172031 3.485976 5 1 0 2.205638 -0.578273 3.860284 6 1 0 1.175184 0.849319 3.860856 7 1 0 0.452770 -0.767524 3.907508 8 1 0 1.359510 -1.244490 1.605176 9 1 0 2.114549 0.342402 1.559472 10 1 0 -0.209624 1.451098 1.585323 11 1 0 -0.891760 -0.100515 1.881700 12 6 0 -0.996269 -0.393108 -0.019491 13 1 0 -0.853252 -1.461767 0.094267 14 1 0 -2.014088 -0.021376 0.018978 15 1 0 1.022660 0.018725 -0.598794 16 1 0 -0.125068 1.454068 -0.660744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.729749 0.000000 3 C 2.657512 1.528924 0.000000 4 C 4.042065 2.516598 1.531064 0.000000 5 H 4.809918 3.459994 2.156491 1.090343 0.000000 6 H 4.348906 2.774811 2.183337 1.091725 1.760641 7 H 4.418904 2.802693 2.184980 1.092228 1.763687 8 H 2.871668 2.155305 1.093521 2.167118 2.499058 9 H 2.785071 2.147898 1.091206 2.167212 2.479854 10 H 2.176918 1.089193 2.252750 2.902285 3.889381 11 H 2.465929 1.105308 2.158849 2.689411 3.706335 12 C 1.386096 1.891598 3.006102 4.177695 5.033801 13 H 2.156458 2.415223 3.082411 4.201970 4.931556 14 H 2.158860 2.456223 3.811209 4.774829 5.733397 15 H 1.082081 2.290152 2.575985 4.096431 4.651797 16 H 1.082032 2.321620 3.398596 4.666196 5.477435 6 7 8 9 10 6 H 0.000000 7 H 1.771509 0.000000 8 H 3.083198 2.520001 0.000000 9 H 2.536877 3.083297 1.757954 0.000000 10 H 2.730913 3.279267 3.119098 2.575200 0.000000 11 H 3.015212 2.521222 2.540347 3.055798 1.720655 12 C 4.616918 4.202526 2.985648 3.565290 2.568139 13 H 4.862393 4.090045 2.688191 3.769575 3.335009 14 H 5.068490 4.665060 3.923416 4.421662 2.806725 15 H 4.538902 4.609742 2.562550 2.440308 2.888007 16 H 4.743548 5.112562 3.823687 3.343807 2.247660 11 12 13 14 15 11 H 0.000000 12 C 1.926412 0.000000 13 H 2.247088 1.084171 0.000000 14 H 2.176147 1.084260 1.851468 0.000000 15 H 3.135614 2.140391 2.488219 3.099207 0.000000 16 H 3.077104 2.140621 3.098772 2.491455 1.838839 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.631248 0.675917 -0.103271 2 6 0 0.171422 -0.177241 -0.468046 3 6 0 -0.979099 0.433694 0.332373 4 6 0 -2.309382 -0.222202 -0.047501 5 1 0 -3.120325 0.248319 0.509122 6 1 0 -2.526930 -0.103550 -1.110731 7 1 0 -2.316212 -1.288448 0.189214 8 1 0 -0.786623 0.305868 1.401204 9 1 0 -1.016007 1.506829 0.138081 10 1 0 0.167903 -0.037899 -1.548284 11 1 0 0.145774 -1.276346 -0.353959 12 6 0 1.832482 -0.629968 0.315574 13 1 0 1.596195 -0.936403 1.328338 14 1 0 2.320153 -1.358278 -0.322673 15 1 0 1.375215 1.438688 0.620280 16 1 0 2.080840 1.020021 -1.025362 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6882491 2.5222736 2.3976874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.9543055786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.13D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000850 0.000022 0.000302 Ang= -0.10 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) = -196.889804941 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0051 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 0.000016215 0.000044243 0.000051318 2 6 -0.000025594 0.000011476 -0.000009531 3 6 0.000030443 -0.000004260 -0.000008565 4 6 -0.000005004 0.000004359 -0.000002325 5 1 0.000004449 -0.000001323 0.000002657 6 1 -0.000002014 -0.000001047 0.000002923 7 1 0.000000686 0.000004705 0.000005642 8 1 -0.000006414 0.000001053 -0.000002891 9 1 -0.000002727 -0.000009880 0.000004695 10 1 0.000008113 -0.000005080 -0.000006732 11 1 0.000016595 -0.000014872 0.000019659 12 6 -0.000021368 -0.000002928 -0.000026685 13 1 0.000007240 0.000006509 0.000003891 14 1 -0.000002564 -0.000005767 -0.000012676 15 1 -0.000006322 -0.000022750 -0.000007533 16 1 -0.000011734 -0.000004438 -0.000013847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051318 RMS 0.000014822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061934 RMS 0.000011976 Search for a local minimum. Step number 21 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -4.31D-06 DEPred=-1.94D-06 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 2.5458D+00 6.4031D-02 Trust test= 2.22D+00 RLast= 2.13D-02 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00117 0.00238 0.00258 0.01179 0.02556 Eigenvalues --- 0.02973 0.03505 0.03712 0.03878 0.04823 Eigenvalues --- 0.05312 0.05573 0.05828 0.06915 0.07427 Eigenvalues --- 0.08088 0.09080 0.10255 0.12345 0.12994 Eigenvalues --- 0.14928 0.15512 0.16023 0.16103 0.16350 Eigenvalues --- 0.20489 0.21957 0.27009 0.28284 0.30506 Eigenvalues --- 0.34412 0.34740 0.34759 0.34798 0.34813 Eigenvalues --- 0.34816 0.34832 0.34841 0.34892 0.34931 Eigenvalues --- 0.37295 0.48620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.36971678D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.80128 0.65046 -0.42813 -0.34260 0.27510 RFO-DIIS coefs: 0.08137 -0.03748 0.00000 Iteration 1 RMS(Cart)= 0.00070759 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26875 0.00001 -0.00022 -0.00011 -0.00034 3.26842 R2 2.61934 0.00001 0.00011 -0.00005 0.00006 2.61940 R3 2.04484 0.00001 0.00002 0.00000 0.00002 2.04486 R4 2.04474 0.00000 0.00013 -0.00010 0.00002 2.04477 R5 2.88925 0.00002 0.00017 -0.00002 0.00015 2.88940 R6 2.05828 -0.00001 -0.00003 0.00001 -0.00003 2.05825 R7 2.08873 0.00000 -0.00001 0.00003 0.00002 2.08875 R8 2.89329 0.00001 -0.00000 0.00000 -0.00000 2.89329 R9 2.06645 -0.00000 0.00001 -0.00001 -0.00000 2.06645 R10 2.06208 -0.00001 0.00002 -0.00004 -0.00002 2.06206 R11 2.06045 0.00000 -0.00002 0.00004 0.00001 2.06046 R12 2.06306 0.00000 0.00002 -0.00001 0.00001 2.06307 R13 2.06401 -0.00000 0.00001 -0.00001 -0.00000 2.06401 R14 2.04879 -0.00000 -0.00001 0.00001 -0.00000 2.04878 R15 2.04895 -0.00000 -0.00000 0.00001 0.00000 2.04896 A1 1.28863 0.00006 0.00031 0.00003 0.00033 1.28897 A2 1.86398 -0.00003 0.00007 0.00010 0.00016 1.86414 A3 1.90478 -0.00000 0.00027 -0.00012 0.00015 1.90493 A4 2.09026 -0.00002 -0.00014 -0.00017 -0.00028 2.08998 A5 2.09070 -0.00001 -0.00016 0.00008 -0.00006 2.09065 A6 2.03082 0.00002 -0.00006 0.00007 0.00005 2.03087 A7 1.90455 0.00000 -0.00005 0.00001 -0.00003 1.90452 A8 1.72013 -0.00001 0.00008 0.00007 0.00016 1.72029 A9 2.08091 0.00002 0.00037 -0.00028 0.00009 2.08099 A10 2.05518 0.00000 0.00006 -0.00009 -0.00000 2.05517 A11 1.90270 -0.00002 -0.00050 0.00016 -0.00034 1.90236 A12 1.80237 0.00001 0.00010 0.00011 0.00019 1.80256 A13 1.93131 -0.00002 0.00014 -0.00027 -0.00013 1.93118 A14 1.90979 -0.00000 -0.00003 -0.00007 -0.00011 1.90968 A15 1.90203 0.00001 -0.00005 0.00018 0.00013 1.90216 A16 1.92343 0.00001 -0.00001 0.00009 0.00008 1.92351 A17 1.92595 -0.00000 -0.00004 0.00004 -0.00000 1.92595 A18 1.87019 -0.00000 -0.00002 0.00005 0.00003 1.87022 A19 1.91207 0.00000 0.00010 -0.00012 -0.00002 1.91205 A20 1.94788 0.00000 -0.00007 0.00007 0.00000 1.94789 A21 1.94966 0.00001 -0.00006 0.00013 0.00007 1.94973 A22 1.87766 -0.00000 -0.00001 0.00000 -0.00001 1.87765 A23 1.88176 -0.00000 0.00002 -0.00002 0.00001 1.88177 A24 1.89222 -0.00001 0.00001 -0.00007 -0.00005 1.89217 A25 2.11405 -0.00001 -0.00018 0.00007 -0.00011 2.11394 A26 2.11796 0.00001 0.00017 -0.00006 0.00011 2.11806 A27 2.04659 0.00000 0.00005 -0.00002 0.00003 2.04662 D1 2.05040 -0.00000 0.00062 -0.00012 0.00051 2.05091 D2 -2.07894 -0.00001 0.00077 -0.00019 0.00058 -2.07836 D3 -0.15044 0.00001 0.00106 -0.00012 0.00095 -0.14949 D4 0.01018 0.00000 0.00070 0.00007 0.00077 0.01095 D5 2.16402 -0.00000 0.00085 0.00000 0.00084 2.16486 D6 -2.19066 0.00001 0.00113 0.00008 0.00121 -2.18945 D7 -2.19867 -0.00000 0.00051 -0.00001 0.00051 -2.19816 D8 -0.04482 -0.00000 0.00066 -0.00008 0.00057 -0.04425 D9 1.88368 0.00001 0.00095 -0.00001 0.00095 1.88463 D10 -1.59218 0.00001 0.00035 -0.00023 0.00012 -1.59206 D11 1.65502 0.00002 -0.00010 -0.00007 -0.00017 1.65486 D12 0.16046 0.00002 0.00060 -0.00007 0.00054 0.16100 D13 -2.87552 0.00002 0.00015 0.00009 0.00025 -2.87527 D14 2.89088 -0.00002 -0.00014 -0.00010 -0.00024 2.89064 D15 -0.14510 -0.00001 -0.00059 0.00007 -0.00053 -0.14563 D16 3.06274 -0.00001 -0.00108 0.00004 -0.00104 3.06170 D17 -1.09776 -0.00001 -0.00102 -0.00006 -0.00109 -1.09885 D18 0.94201 -0.00001 -0.00109 0.00005 -0.00104 0.94097 D19 1.12327 -0.00000 -0.00122 0.00000 -0.00122 1.12205 D20 -3.03723 -0.00000 -0.00117 -0.00011 -0.00127 -3.03851 D21 -0.99746 0.00000 -0.00123 0.00001 -0.00122 -0.99868 D22 -0.92065 0.00000 -0.00102 -0.00019 -0.00121 -0.92186 D23 1.20203 0.00000 -0.00096 -0.00030 -0.00126 1.20077 D24 -3.04138 0.00001 -0.00103 -0.00019 -0.00121 -3.04259 D25 -3.10970 -0.00000 0.00015 -0.00028 -0.00013 -3.10983 D26 -1.03203 -0.00000 0.00016 -0.00031 -0.00016 -1.03219 D27 1.08959 -0.00000 0.00009 -0.00026 -0.00017 1.08942 D28 1.05886 0.00000 0.00011 -0.00007 0.00003 1.05889 D29 3.13653 0.00000 0.00011 -0.00011 0.00001 3.13653 D30 -1.02504 0.00000 0.00005 -0.00005 -0.00000 -1.02504 D31 -1.00314 0.00000 0.00016 -0.00021 -0.00005 -1.00319 D32 1.07453 0.00000 0.00017 -0.00024 -0.00008 1.07445 D33 -3.08704 -0.00000 0.00010 -0.00019 -0.00009 -3.08713 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002451 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-6.363296D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066043 0.443741 -0.324227 2 6 0 -0.027136 0.392636 1.402076 3 6 0 1.262901 -0.213428 1.955555 4 6 0 1.265834 -0.171576 3.486044 5 1 0 2.205888 -0.577804 3.860394 6 1 0 1.175705 0.849984 3.860426 7 1 0 0.452982 -0.766658 3.908074 8 1 0 1.359247 -1.244980 1.605690 9 1 0 2.114565 0.341766 1.559154 10 1 0 -0.210239 1.450437 1.586035 11 1 0 -0.891617 -0.101812 1.881581 12 6 0 -0.996482 -0.392862 -0.020114 13 1 0 -0.853574 -1.461592 0.093096 14 1 0 -2.014269 -0.021039 0.018352 15 1 0 1.022574 0.018706 -0.598666 16 1 0 -0.124719 1.454481 -0.660136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.729571 0.000000 3 C 2.657395 1.529003 0.000000 4 C 4.041816 2.516551 1.531064 0.000000 5 H 4.809735 3.459983 2.156480 1.090349 0.000000 6 H 4.348299 2.774794 2.183342 1.091728 1.760641 7 H 4.418954 2.802588 2.185031 1.092228 1.763695 8 H 2.872061 2.155297 1.093521 2.167177 2.499124 9 H 2.784594 2.148056 1.091195 2.167203 2.479850 10 H 2.176895 1.089179 2.252806 2.901681 3.888977 11 H 2.465832 1.105319 2.158675 2.689566 3.706320 12 C 1.386127 1.891894 3.006706 4.178539 5.034653 13 H 2.156420 2.415490 3.083202 4.203348 4.932944 14 H 2.158952 2.456525 3.811773 4.775628 5.734196 15 H 1.082092 2.290127 2.575983 4.096368 4.651803 16 H 1.082045 2.321584 3.398419 4.665673 5.476961 6 7 8 9 10 6 H 0.000000 7 H 1.771477 0.000000 8 H 3.083245 2.520135 0.000000 9 H 2.536847 3.083324 1.757963 0.000000 10 H 2.730245 3.278298 3.119126 2.575769 0.000000 11 H 3.015885 2.521237 2.539554 3.055789 1.720785 12 C 4.617538 4.203728 2.986436 3.565442 2.568199 13 H 4.863552 4.091953 2.689134 3.769785 3.335065 14 H 5.069136 4.666177 3.924064 4.421873 2.806670 15 H 4.538499 4.609982 2.563091 2.439876 2.888356 16 H 4.742573 5.112312 3.824031 3.343318 2.247802 11 12 13 14 15 11 H 0.000000 12 C 1.926694 0.000000 13 H 2.247026 1.084169 0.000000 14 H 2.176808 1.084261 1.851483 0.000000 15 H 3.135327 2.140257 2.487921 3.099146 0.000000 16 H 3.077418 2.140625 3.098721 2.491566 1.838889 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.630835 0.676073 -0.103810 2 6 0 0.171352 -0.177721 -0.467624 3 6 0 -0.979235 0.433535 0.332604 4 6 0 -2.309516 -0.222125 -0.047682 5 1 0 -3.120518 0.248444 0.508827 6 1 0 -2.526809 -0.103272 -1.110945 7 1 0 -2.316607 -1.288417 0.188816 8 1 0 -0.786940 0.305546 1.401449 9 1 0 -1.015932 1.506684 0.138411 10 1 0 0.167474 -0.039359 -1.547971 11 1 0 0.145846 -1.276714 -0.352318 12 6 0 1.833225 -0.629506 0.315533 13 1 0 1.597544 -0.935566 1.328550 14 1 0 2.320938 -1.357878 -0.322615 15 1 0 1.375019 1.438865 0.619813 16 1 0 2.080010 1.020127 -1.026139 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6906305 2.5218701 2.3973754 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.9496734318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.13D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000147 -0.000031 -0.000059 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) = -196.889805009 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0051 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 -0.000000962 0.000007600 0.000014704 2 6 -0.000009690 0.000004305 -0.000003150 3 6 0.000007283 -0.000001328 -0.000016981 4 6 -0.000002056 0.000001888 0.000003541 5 1 0.000002019 -0.000001231 0.000001759 6 1 0.000000297 -0.000000969 -0.000000955 7 1 0.000001599 0.000000679 0.000000557 8 1 -0.000001021 0.000000853 0.000001584 9 1 -0.000004555 -0.000001824 0.000002563 10 1 0.000005172 -0.000001156 0.000003106 11 1 0.000006467 -0.000002240 -0.000002075 12 6 -0.000000856 0.000000545 -0.000007507 13 1 0.000001462 0.000002286 0.000003120 14 1 -0.000000674 0.000000243 -0.000001621 15 1 -0.000002704 -0.000003030 -0.000001001 16 1 -0.000001781 -0.000006621 0.000002358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016981 RMS 0.000004669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009698 RMS 0.000002869 Search for a local minimum. Step number 22 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 DE= -6.79D-08 DEPred=-6.36D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.44D-03 DXMaxT set to 1.51D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00117 0.00238 0.00254 0.01003 0.02557 Eigenvalues --- 0.02823 0.03529 0.03719 0.04059 0.04842 Eigenvalues --- 0.05310 0.05565 0.05760 0.07046 0.07494 Eigenvalues --- 0.08095 0.09366 0.10624 0.12399 0.12726 Eigenvalues --- 0.14901 0.15502 0.16020 0.16100 0.16264 Eigenvalues --- 0.20021 0.21776 0.27048 0.28256 0.30995 Eigenvalues --- 0.34458 0.34740 0.34748 0.34792 0.34808 Eigenvalues --- 0.34814 0.34828 0.34836 0.34895 0.34940 Eigenvalues --- 0.37350 0.49279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.35832240D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.35153 -0.36064 -0.00379 0.01718 -0.01387 RFO-DIIS coefs: 0.00958 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030890 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26842 -0.00001 -0.00033 -0.00004 -0.00036 3.26805 R2 2.61940 -0.00000 0.00005 -0.00002 0.00003 2.61943 R3 2.04486 -0.00000 0.00001 -0.00001 0.00000 2.04486 R4 2.04477 -0.00001 0.00001 -0.00003 -0.00001 2.04475 R5 2.88940 -0.00000 0.00009 -0.00004 0.00005 2.88945 R6 2.05825 -0.00000 -0.00001 0.00000 -0.00001 2.05824 R7 2.08875 -0.00001 0.00003 -0.00002 0.00001 2.08876 R8 2.89329 0.00001 -0.00000 0.00001 0.00001 2.89330 R9 2.06645 -0.00000 -0.00000 -0.00000 -0.00001 2.06645 R10 2.06206 -0.00001 -0.00001 -0.00001 -0.00002 2.06204 R11 2.06046 0.00000 0.00000 0.00000 0.00001 2.06047 R12 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R13 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R14 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R15 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 A1 1.28897 0.00001 0.00016 0.00001 0.00017 1.28914 A2 1.86414 -0.00000 0.00013 -0.00001 0.00012 1.86426 A3 1.90493 -0.00000 0.00009 -0.00007 0.00002 1.90496 A4 2.08998 -0.00000 -0.00011 0.00003 -0.00008 2.08989 A5 2.09065 -0.00000 -0.00005 0.00001 -0.00004 2.09061 A6 2.03087 0.00000 -0.00001 -0.00000 -0.00001 2.03086 A7 1.90452 -0.00000 -0.00001 -0.00001 -0.00003 1.90449 A8 1.72029 0.00000 0.00022 0.00005 0.00027 1.72056 A9 2.08099 0.00000 -0.00002 -0.00006 -0.00008 2.08092 A10 2.05517 -0.00000 -0.00002 -0.00002 -0.00004 2.05513 A11 1.90236 -0.00000 -0.00017 0.00003 -0.00014 1.90222 A12 1.80256 0.00000 0.00005 0.00001 0.00006 1.80262 A13 1.93118 -0.00001 -0.00003 -0.00002 -0.00005 1.93113 A14 1.90968 0.00000 -0.00004 0.00004 0.00000 1.90969 A15 1.90216 0.00000 0.00002 -0.00003 -0.00001 1.90214 A16 1.92351 0.00000 0.00004 -0.00000 0.00003 1.92354 A17 1.92595 0.00000 0.00001 -0.00001 -0.00000 1.92595 A18 1.87022 -0.00000 0.00001 0.00002 0.00003 1.87025 A19 1.91205 0.00000 -0.00001 0.00003 0.00002 1.91207 A20 1.94789 -0.00000 0.00000 -0.00002 -0.00001 1.94787 A21 1.94973 0.00000 0.00003 -0.00001 0.00002 1.94975 A22 1.87765 -0.00000 -0.00000 -0.00000 -0.00000 1.87765 A23 1.88177 -0.00000 0.00000 -0.00001 -0.00001 1.88176 A24 1.89217 -0.00000 -0.00002 0.00001 -0.00001 1.89216 A25 2.11394 -0.00000 -0.00003 0.00002 -0.00002 2.11392 A26 2.11806 0.00000 0.00003 -0.00001 0.00002 2.11808 A27 2.04662 0.00000 0.00001 -0.00000 0.00001 2.04663 D1 2.05091 0.00000 0.00034 -0.00001 0.00033 2.05124 D2 -2.07836 -0.00000 0.00042 -0.00002 0.00041 -2.07796 D3 -0.14949 0.00000 0.00062 0.00001 0.00062 -0.14886 D4 0.01095 0.00000 0.00045 -0.00004 0.00041 0.01136 D5 2.16486 -0.00000 0.00053 -0.00005 0.00048 2.16534 D6 -2.18945 0.00000 0.00072 -0.00003 0.00070 -2.18875 D7 -2.19816 0.00000 0.00031 0.00001 0.00032 -2.19783 D8 -0.04425 -0.00000 0.00040 0.00000 0.00040 -0.04385 D9 1.88463 0.00000 0.00059 0.00003 0.00062 1.88524 D10 -1.59206 0.00000 0.00004 0.00001 0.00005 -1.59201 D11 1.65486 0.00000 -0.00008 -0.00006 -0.00013 1.65472 D12 0.16100 0.00000 0.00029 0.00000 0.00029 0.16129 D13 -2.87527 0.00000 0.00018 -0.00007 0.00011 -2.87516 D14 2.89064 -0.00000 -0.00015 0.00008 -0.00007 2.89056 D15 -0.14563 -0.00000 -0.00027 0.00001 -0.00026 -0.14589 D16 3.06170 -0.00000 -0.00033 0.00000 -0.00033 3.06138 D17 -1.09885 -0.00000 -0.00033 0.00001 -0.00032 -1.09917 D18 0.94097 0.00000 -0.00033 0.00005 -0.00029 0.94069 D19 1.12205 -0.00000 -0.00058 -0.00004 -0.00062 1.12143 D20 -3.03851 -0.00000 -0.00058 -0.00003 -0.00061 -3.03912 D21 -0.99868 0.00000 -0.00058 0.00001 -0.00058 -0.99926 D22 -0.92186 -0.00000 -0.00050 -0.00006 -0.00056 -0.92242 D23 1.20077 -0.00000 -0.00050 -0.00005 -0.00055 1.20022 D24 -3.04259 0.00000 -0.00050 -0.00001 -0.00052 -3.04311 D25 -3.10983 0.00000 -0.00004 0.00004 0.00001 -3.10982 D26 -1.03219 0.00000 -0.00004 0.00005 0.00000 -1.03218 D27 1.08942 -0.00000 -0.00005 0.00004 -0.00001 1.08941 D28 1.05889 0.00000 0.00001 0.00000 0.00002 1.05891 D29 3.13653 0.00000 0.00000 0.00001 0.00001 3.13655 D30 -1.02504 -0.00000 -0.00000 0.00000 0.00000 -1.02504 D31 -1.00319 -0.00000 -0.00003 -0.00002 -0.00004 -1.00324 D32 1.07445 -0.00000 -0.00004 -0.00001 -0.00005 1.07440 D33 -3.08713 -0.00000 -0.00004 -0.00002 -0.00006 -3.08719 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-6.770924D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7296 -DE/DX = 0.0 ! ! R2 R(1,12) 1.3861 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0821 -DE/DX = 0.0 ! ! R4 R(1,16) 1.082 -DE/DX = 0.0 ! ! R5 R(2,3) 1.529 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0892 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1053 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0903 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0922 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0842 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,12) 73.8524 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.8074 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1447 -DE/DX = 0.0 ! ! A4 A(12,1,15) 119.7469 -DE/DX = 0.0 ! ! A5 A(12,1,16) 119.7853 -DE/DX = 0.0 ! ! A6 A(15,1,16) 116.3602 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1208 -DE/DX = 0.0 ! ! A8 A(1,2,10) 98.5654 -DE/DX = 0.0 ! ! A9 A(1,2,11) 119.2321 -DE/DX = 0.0 ! ! A10 A(3,2,10) 117.7528 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9974 -DE/DX = 0.0 ! ! A12 A(10,2,11) 103.2792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6484 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.4168 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9856 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.2088 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.3487 -DE/DX = 0.0 ! ! A18 A(8,3,9) 107.1557 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.5524 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6058 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7113 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5814 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8174 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4134 -DE/DX = 0.0 ! ! A25 A(1,12,13) 121.1198 -DE/DX = 0.0 ! ! A26 A(1,12,14) 121.356 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.2628 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 117.5087 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -119.0814 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -8.565 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 0.6275 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) 124.0374 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -125.4462 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -125.9453 -DE/DX = 0.0 ! ! D8 D(16,1,2,10) -2.5353 -DE/DX = 0.0 ! ! D9 D(16,1,2,11) 107.9811 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -91.2186 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 94.8162 -DE/DX = 0.0 ! ! D12 D(15,1,12,13) 9.2245 -DE/DX = 0.0 ! ! D13 D(15,1,12,14) -164.7407 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 165.6212 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) -8.344 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 175.4227 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -62.9597 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) 53.9138 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) 64.2888 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -174.0936 -DE/DX = 0.0 ! ! D21 D(10,2,3,9) -57.2202 -DE/DX = 0.0 ! ! D22 D(11,2,3,4) -52.8186 -DE/DX = 0.0 ! ! D23 D(11,2,3,8) 68.799 -DE/DX = 0.0 ! ! D24 D(11,2,3,9) -174.3276 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -178.1802 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -59.14 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 62.4192 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 60.67 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 179.7102 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -58.7306 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -57.4787 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 61.5615 -DE/DX = 0.0 ! ! D33 D(9,3,4,7) -176.8793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066043 0.443741 -0.324227 2 6 0 -0.027136 0.392636 1.402076 3 6 0 1.262901 -0.213428 1.955555 4 6 0 1.265834 -0.171576 3.486044 5 1 0 2.205888 -0.577804 3.860394 6 1 0 1.175705 0.849984 3.860426 7 1 0 0.452982 -0.766658 3.908074 8 1 0 1.359247 -1.244980 1.605690 9 1 0 2.114565 0.341766 1.559154 10 1 0 -0.210239 1.450437 1.586035 11 1 0 -0.891617 -0.101812 1.881581 12 6 0 -0.996482 -0.392862 -0.020114 13 1 0 -0.853574 -1.461592 0.093096 14 1 0 -2.014269 -0.021039 0.018352 15 1 0 1.022574 0.018706 -0.598666 16 1 0 -0.124719 1.454481 -0.660136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.729571 0.000000 3 C 2.657395 1.529003 0.000000 4 C 4.041816 2.516551 1.531064 0.000000 5 H 4.809735 3.459983 2.156480 1.090349 0.000000 6 H 4.348299 2.774794 2.183342 1.091728 1.760641 7 H 4.418954 2.802588 2.185031 1.092228 1.763695 8 H 2.872061 2.155297 1.093521 2.167177 2.499124 9 H 2.784594 2.148056 1.091195 2.167203 2.479850 10 H 2.176895 1.089179 2.252806 2.901681 3.888977 11 H 2.465832 1.105319 2.158675 2.689566 3.706320 12 C 1.386127 1.891894 3.006706 4.178539 5.034653 13 H 2.156420 2.415490 3.083202 4.203348 4.932944 14 H 2.158952 2.456525 3.811773 4.775628 5.734196 15 H 1.082092 2.290127 2.575983 4.096368 4.651803 16 H 1.082045 2.321584 3.398419 4.665673 5.476961 6 7 8 9 10 6 H 0.000000 7 H 1.771477 0.000000 8 H 3.083245 2.520135 0.000000 9 H 2.536847 3.083324 1.757963 0.000000 10 H 2.730245 3.278298 3.119126 2.575769 0.000000 11 H 3.015885 2.521237 2.539554 3.055789 1.720785 12 C 4.617538 4.203728 2.986436 3.565442 2.568199 13 H 4.863552 4.091953 2.689134 3.769785 3.335065 14 H 5.069136 4.666177 3.924064 4.421873 2.806670 15 H 4.538499 4.609982 2.563091 2.439876 2.888356 16 H 4.742573 5.112312 3.824031 3.343318 2.247802 11 12 13 14 15 11 H 0.000000 12 C 1.926694 0.000000 13 H 2.247026 1.084169 0.000000 14 H 2.176808 1.084261 1.851483 0.000000 15 H 3.135327 2.140257 2.487921 3.099146 0.000000 16 H 3.077418 2.140625 3.098721 2.491566 1.838889 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.630835 0.676073 -0.103810 2 6 0 0.171352 -0.177721 -0.467624 3 6 0 -0.979235 0.433535 0.332604 4 6 0 -2.309516 -0.222125 -0.047682 5 1 0 -3.120518 0.248444 0.508827 6 1 0 -2.526809 -0.103272 -1.110945 7 1 0 -2.316607 -1.288417 0.188816 8 1 0 -0.786940 0.305546 1.401449 9 1 0 -1.015932 1.506684 0.138411 10 1 0 0.167474 -0.039359 -1.547971 11 1 0 0.145846 -1.276714 -0.352318 12 6 0 1.833225 -0.629506 0.315533 13 1 0 1.597544 -0.935566 1.328550 14 1 0 2.320938 -1.357878 -0.322615 15 1 0 1.375019 1.438865 0.619813 16 1 0 2.080010 1.020127 -1.026139 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6906305 2.5218701 2.3973754 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.46269 -10.43422 -10.42791 -10.35897 -10.31403 Alpha occ. eigenvalues -- -1.08265 -0.96110 -0.85889 -0.84450 -0.78504 Alpha occ. eigenvalues -- -0.72214 -0.68588 -0.65906 -0.61665 -0.61005 Alpha occ. eigenvalues -- -0.59332 -0.58092 -0.52741 -0.52224 -0.51257 Alpha virt. eigenvalues -- -0.25858 -0.16456 -0.15026 -0.13566 -0.13299 Alpha virt. eigenvalues -- -0.10994 -0.08628 -0.08353 -0.07993 -0.07690 Alpha virt. eigenvalues -- -0.06761 -0.05508 -0.04370 -0.03773 -0.03206 Alpha virt. eigenvalues -- -0.02856 -0.01808 -0.01221 -0.00264 0.00563 Alpha virt. eigenvalues -- 0.01429 0.01679 0.02492 0.03556 0.04333 Alpha virt. eigenvalues -- 0.05696 0.07154 0.07424 0.08772 0.09804 Alpha virt. eigenvalues -- 0.10076 0.11537 0.12136 0.13346 0.14074 Alpha virt. eigenvalues -- 0.14885 0.20935 0.21981 0.24067 0.24518 Alpha virt. eigenvalues -- 0.26969 0.27731 0.28532 0.30802 0.33299 Alpha virt. eigenvalues -- 0.33902 0.36099 0.37251 0.38292 0.38978 Alpha virt. eigenvalues -- 0.40522 0.41261 0.43137 0.43864 0.46316 Alpha virt. eigenvalues -- 0.47463 0.48798 0.49189 0.50276 0.52034 Alpha virt. eigenvalues -- 0.53368 0.55147 0.56275 0.58458 0.59032 Alpha virt. eigenvalues -- 0.61973 0.63930 0.66442 0.68759 0.70849 Alpha virt. eigenvalues -- 0.71870 0.78481 0.79761 0.86111 0.88349 Alpha virt. eigenvalues -- 0.88646 0.89554 0.91363 0.95289 0.98223 Alpha virt. eigenvalues -- 0.99996 1.02431 1.04871 1.06990 1.08288 Alpha virt. eigenvalues -- 1.10244 1.12999 1.14223 1.18618 1.20888 Alpha virt. eigenvalues -- 1.21480 1.28160 1.32756 1.42003 1.46083 Alpha virt. eigenvalues -- 1.50717 1.54735 1.56908 1.59109 1.62051 Alpha virt. eigenvalues -- 1.66174 1.70343 1.75337 1.80799 1.84543 Alpha virt. eigenvalues -- 1.86166 1.92964 1.95189 1.98302 2.01867 Alpha virt. eigenvalues -- 2.02320 2.04445 2.05289 2.07425 2.09613 Alpha virt. eigenvalues -- 2.11269 2.15107 2.16430 2.19678 2.21013 Alpha virt. eigenvalues -- 2.25225 2.30528 2.33349 2.36106 2.37751 Alpha virt. eigenvalues -- 2.39562 2.44119 2.46478 2.49805 2.56632 Alpha virt. eigenvalues -- 2.56794 2.60817 2.65995 2.66929 2.68446 Alpha virt. eigenvalues -- 2.70892 2.78066 2.81224 2.87828 2.88926 Alpha virt. eigenvalues -- 2.89877 2.95471 3.04078 3.06251 3.08132 Alpha virt. eigenvalues -- 3.09765 3.12772 3.16115 3.17657 3.22830 Alpha virt. eigenvalues -- 3.25958 3.26771 3.28490 3.32329 3.35774 Alpha virt. eigenvalues -- 3.37189 3.40141 3.42467 3.42801 3.44495 Alpha virt. eigenvalues -- 3.48364 3.51456 3.53769 3.63614 3.64122 Alpha virt. eigenvalues -- 3.82155 3.89598 3.95126 4.01136 4.07769 Alpha virt. eigenvalues -- 4.08600 4.10802 4.12474 4.25542 4.35550 Alpha virt. eigenvalues -- 4.67052 23.60321 23.72265 23.76138 23.81182 Alpha virt. eigenvalues -- 23.89961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.414015 -0.127172 0.166212 -0.086496 0.000611 -0.005856 2 C -0.127172 5.315233 0.053320 0.094397 0.013823 -0.007638 3 C 0.166212 0.053320 5.180708 0.069564 -0.033307 -0.049964 4 C -0.086496 0.094397 0.069564 5.224229 0.401748 0.426109 5 H 0.000611 0.013823 -0.033307 0.401748 0.503024 -0.020981 6 H -0.005856 -0.007638 -0.049964 0.426109 -0.020981 0.530449 7 H 0.008215 -0.019347 -0.010502 0.403296 -0.020827 -0.029656 8 H -0.030744 -0.005887 0.389489 -0.014934 -0.003938 0.006600 9 H 0.004015 -0.047133 0.442697 -0.037711 -0.003567 -0.005417 10 H -0.024491 0.442525 -0.036427 0.007145 -0.000187 0.002739 11 H -0.012317 0.392379 -0.046523 -0.007138 -0.000058 -0.001044 12 C 0.060763 0.093049 -0.013582 -0.011298 -0.000201 0.007976 13 H -0.035207 0.004575 -0.004250 -0.000072 -0.000003 0.000006 14 H -0.041363 -0.023535 0.003405 0.000854 0.000002 0.000002 15 H 0.429091 -0.031534 0.000554 0.004204 -0.000044 0.000059 16 H 0.427465 -0.015730 0.001180 -0.000057 0.000002 0.000044 7 8 9 10 11 12 1 C 0.008215 -0.030744 0.004015 -0.024491 -0.012317 0.060763 2 C -0.019347 -0.005887 -0.047133 0.442525 0.392379 0.093049 3 C -0.010502 0.389489 0.442697 -0.036427 -0.046523 -0.013582 4 C 0.403296 -0.014934 -0.037711 0.007145 -0.007138 -0.011298 5 H -0.020827 -0.003938 -0.003567 -0.000187 -0.000058 -0.000201 6 H -0.029656 0.006600 -0.005417 0.002739 -0.001044 0.007976 7 H 0.535602 -0.007449 0.005815 -0.000303 0.005285 -0.011806 8 H -0.007449 0.556246 -0.038146 0.005344 -0.008719 0.009993 9 H 0.005815 -0.038146 0.537141 -0.006347 0.006361 -0.008805 10 H -0.000303 0.005344 -0.006347 0.463904 -0.028445 -0.026913 11 H 0.005285 -0.008719 0.006361 -0.028445 0.468323 0.020734 12 C -0.011806 0.009993 -0.008805 -0.026913 0.020734 5.202219 13 H 0.000032 0.001695 -0.000249 0.001269 -0.007850 0.409667 14 H -0.000017 0.000183 -0.000147 0.000509 -0.005385 0.432181 15 H -0.000019 0.001533 -0.000063 0.001363 0.000874 -0.031522 16 H -0.000017 0.000203 -0.000265 -0.005247 0.000619 -0.036346 13 14 15 16 1 C -0.035207 -0.041363 0.429091 0.427465 2 C 0.004575 -0.023535 -0.031534 -0.015730 3 C -0.004250 0.003405 0.000554 0.001180 4 C -0.000072 0.000854 0.004204 -0.000057 5 H -0.000003 0.000002 -0.000044 0.000002 6 H 0.000006 0.000002 0.000059 0.000044 7 H 0.000032 -0.000017 -0.000019 -0.000017 8 H 0.001695 0.000183 0.001533 0.000203 9 H -0.000249 -0.000147 -0.000063 -0.000265 10 H 0.001269 0.000509 0.001363 -0.005247 11 H -0.007850 -0.005385 0.000874 0.000619 12 C 0.409667 0.432181 -0.031522 -0.036346 13 H 0.448323 -0.022322 -0.004505 0.002631 14 H -0.022322 0.447207 0.002857 -0.004675 15 H -0.004505 0.002857 0.465537 -0.024314 16 H 0.002631 -0.004675 -0.024314 0.465338 Mulliken charges: 1 1 C -0.146743 2 C -0.131324 3 C -0.112575 4 C -0.473843 5 H 0.163904 6 H 0.146571 7 H 0.141697 8 H 0.138531 9 H 0.151822 10 H 0.203561 11 H 0.222903 12 C -0.096109 13 H 0.206263 14 H 0.210243 15 H 0.185928 16 H 0.189169 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228355 2 C 0.295140 3 C 0.177778 4 C -0.021670 12 C 0.320397 Electronic spatial extent (au): = 559.6118 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6870 Y= -0.6978 Z= -0.1955 Tot= 3.7576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8678 YY= -26.6241 ZZ= -27.6800 XY= -1.6585 XZ= -0.3498 YZ= -0.4536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1895 YY= -2.5668 ZZ= -3.6227 XY= -1.6585 XZ= -0.3498 YZ= -0.4536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8486 YYY= -1.0724 ZZZ= -1.0323 XYY= 7.5175 XXY= -3.0273 XXZ= -0.1033 XZZ= 4.4592 YZZ= -0.0795 YYZ= 0.5831 XYZ= -1.6799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.7256 YYYY= -99.0719 ZZZZ= -70.3855 XXXY= -13.9639 XXXZ= -8.8375 YYYX= -2.2841 YYYZ= 0.9055 ZZZX= 1.5755 ZZZY= -3.6602 XXYY= -93.8505 XXZZ= -95.1954 YYZZ= -29.9614 XXYZ= -2.1414 YYXZ= -1.3704 ZZXY= -1.2527 N-N= 1.829496734318D+02 E-N=-8.124235887330D+02 KE= 1.958959476756D+02 B after Tr= -0.090143 -0.050429 0.056627 Rot= 0.999883 0.008299 -0.012098 0.004423 Ang= 1.76 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 C,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.72957075 B2=1.52900292 B3=1.53106376 B4=1.09034923 B5=1.09172762 B6=1.09222786 B7=1.09352051 B8=1.09119463 B9=1.08917884 B10=1.10531943 B11=1.38612678 B12=1.08416878 B13=1.08426089 B14=1.08209245 B15=1.08204507 A1=109.12080915 A2=110.64838274 A3=109.55241095 A4=111.60576884 A5=111.71126119 A6=109.41675163 A7=108.98558008 A8=98.56541626 A9=119.23212027 A10=73.85239219 A11=121.11977077 A12=121.35603776 A13=106.80743735 A14=109.14469083 D1=175.42273439 D2=-178.18019548 D3=-59.14001038 D4=62.41919217 D5=-62.95969074 D6=53.91377027 D7=123.40992238 D8=-126.07367726 D9=117.50867817 D10=-91.21856595 D11=94.81621935 D12=0.62748795 D13=-125.94525882 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-A ug-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H11(+1) 1-pentyl carboca tion\\1,1\C,0.0660426405,0.4437405748,-0.3242268757\C,-0.0271360514,0. 3926360996,1.4020758317\C,1.2629013168,-0.2134284301,1.9555551082\C,1. 2658341665,-0.1715755508,3.4860439066\H,2.2058883511,-0.5778036565,3.8 603944108\H,1.175705047,0.8499840594,3.8604259187\H,0.4529816224,-0.76 66581455,3.9080736894\H,1.3592469459,-1.2449801237,1.6056898161\H,2.11 45646749,0.3417664848,1.559153997\H,-0.2102388579,1.4504370885,1.58603 49954\H,-0.8916167818,-0.1018121666,1.8815807996\C,-0.9964819775,-0.39 28623603,-0.0201143841\H,-0.8535742759,-1.4615919111,0.0930955512\H,-2 .0142685119,-0.0210390399,0.0183519608\H,1.0225743265,0.0187057892,-0. 598665657\H,-0.1247189391,1.4544812884,-0.6601357352\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-196.889805\RMSD=9.248e-09\RMSF=4.669e-06\Dipole =-0.9578175,0.0670279,-1.1241\Quadrupole=0.501847,-2.3710485,1.8692015 ,0.2543992,3.5782888,-0.4304667\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 36 minutes 31.1 seconds. Elapsed time: 0 days 0 hours 36 minutes 37.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 09:11:01 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.chk" ------------------------------ C5H11(+1) 1-pentyl carbocation ------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0660426405,0.4437405748,-0.3242268757 C,0,-0.0271360514,0.3926360996,1.4020758317 C,0,1.2629013168,-0.2134284301,1.9555551082 C,0,1.2658341665,-0.1715755508,3.4860439066 H,0,2.2058883511,-0.5778036565,3.8603944108 H,0,1.175705047,0.8499840594,3.8604259187 H,0,0.4529816224,-0.7666581455,3.9080736894 H,0,1.3592469459,-1.2449801237,1.6056898161 H,0,2.1145646749,0.3417664848,1.559153997 H,0,-0.2102388579,1.4504370885,1.5860349954 H,0,-0.8916167818,-0.1018121666,1.8815807996 C,0,-0.9964819775,-0.3928623603,-0.0201143841 H,0,-0.8535742759,-1.4615919111,0.0930955512 H,0,-2.0142685119,-0.0210390399,0.0183519608 H,0,1.0225743265,0.0187057892,-0.598665657 H,0,-0.1247189391,1.4544812884,-0.6601357352 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7296 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.3861 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0821 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.082 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.529 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5311 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0912 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0922 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 73.8524 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 106.8074 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.1447 calculate D2E/DX2 analytically ! ! A4 A(12,1,15) 119.7469 calculate D2E/DX2 analytically ! ! A5 A(12,1,16) 119.7853 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 116.3602 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.1208 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 98.5654 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 119.2321 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 117.7528 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 108.9974 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 103.2792 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.6484 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.4168 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 108.9856 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 110.2088 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 110.3487 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 107.1557 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.5524 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.6058 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.7113 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5814 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.8174 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.4134 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 121.1198 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 121.356 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.2628 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 117.5087 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -119.0814 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) -8.565 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 0.6275 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,10) 124.0374 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -125.4462 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -125.9453 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,10) -2.5353 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,11) 107.9811 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) -91.2186 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,14) 94.8162 calculate D2E/DX2 analytically ! ! D12 D(15,1,12,13) 9.2245 calculate D2E/DX2 analytically ! ! D13 D(15,1,12,14) -164.7407 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,13) 165.6212 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,14) -8.344 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 175.4227 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -62.9597 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) 53.9138 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) 64.2888 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) -174.0936 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,9) -57.2202 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,4) -52.8186 calculate D2E/DX2 analytically ! ! D23 D(11,2,3,8) 68.799 calculate D2E/DX2 analytically ! ! D24 D(11,2,3,9) -174.3276 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -178.1802 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -59.14 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 62.4192 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 60.67 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,6) 179.7102 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,7) -58.7306 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) -57.4787 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 61.5615 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,7) -176.8793 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 0.066043 0.443741 -0.324227 2 6 0 -0.027136 0.392636 1.402076 3 6 0 1.262901 -0.213428 1.955555 4 6 0 1.265834 -0.171576 3.486044 5 1 0 2.205888 -0.577804 3.860394 6 1 0 1.175705 0.849984 3.860426 7 1 0 0.452982 -0.766658 3.908074 8 1 0 1.359247 -1.244980 1.605690 9 1 0 2.114565 0.341766 1.559154 10 1 0 -0.210239 1.450437 1.586035 11 1 0 -0.891617 -0.101812 1.881581 12 6 0 -0.996482 -0.392862 -0.020114 13 1 0 -0.853574 -1.461592 0.093096 14 1 0 -2.014269 -0.021039 0.018352 15 1 0 1.022574 0.018706 -0.598666 16 1 0 -0.124719 1.454481 -0.660136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.729571 0.000000 3 C 2.657395 1.529003 0.000000 4 C 4.041816 2.516551 1.531064 0.000000 5 H 4.809735 3.459983 2.156480 1.090349 0.000000 6 H 4.348299 2.774794 2.183342 1.091728 1.760641 7 H 4.418954 2.802588 2.185031 1.092228 1.763695 8 H 2.872061 2.155297 1.093521 2.167177 2.499124 9 H 2.784594 2.148056 1.091195 2.167203 2.479850 10 H 2.176895 1.089179 2.252806 2.901681 3.888977 11 H 2.465832 1.105319 2.158675 2.689566 3.706320 12 C 1.386127 1.891894 3.006706 4.178539 5.034653 13 H 2.156420 2.415490 3.083202 4.203348 4.932944 14 H 2.158952 2.456525 3.811773 4.775628 5.734196 15 H 1.082092 2.290127 2.575983 4.096368 4.651803 16 H 1.082045 2.321584 3.398419 4.665673 5.476961 6 7 8 9 10 6 H 0.000000 7 H 1.771477 0.000000 8 H 3.083245 2.520135 0.000000 9 H 2.536847 3.083324 1.757963 0.000000 10 H 2.730245 3.278298 3.119126 2.575769 0.000000 11 H 3.015885 2.521237 2.539554 3.055789 1.720785 12 C 4.617538 4.203728 2.986436 3.565442 2.568199 13 H 4.863552 4.091953 2.689134 3.769785 3.335065 14 H 5.069136 4.666177 3.924064 4.421873 2.806670 15 H 4.538499 4.609982 2.563091 2.439876 2.888356 16 H 4.742573 5.112312 3.824031 3.343318 2.247802 11 12 13 14 15 11 H 0.000000 12 C 1.926694 0.000000 13 H 2.247026 1.084169 0.000000 14 H 2.176808 1.084261 1.851483 0.000000 15 H 3.135327 2.140257 2.487921 3.099146 0.000000 16 H 3.077418 2.140625 3.098721 2.491566 1.838889 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 1.630835 0.676073 -0.103810 2 6 0 0.171352 -0.177721 -0.467624 3 6 0 -0.979235 0.433535 0.332604 4 6 0 -2.309516 -0.222125 -0.047682 5 1 0 -3.120518 0.248444 0.508827 6 1 0 -2.526809 -0.103272 -1.110945 7 1 0 -2.316607 -1.288417 0.188816 8 1 0 -0.786940 0.305546 1.401449 9 1 0 -1.015932 1.506684 0.138411 10 1 0 0.167474 -0.039359 -1.547971 11 1 0 0.145846 -1.276714 -0.352318 12 6 0 1.833225 -0.629506 0.315533 13 1 0 1.597544 -0.935566 1.328550 14 1 0 2.320938 -1.357878 -0.322615 15 1 0 1.375019 1.438865 0.619813 16 1 0 2.080010 1.020127 -1.026139 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6906305 2.5218701 2.3973754 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.9496734318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 201 RedAO= T EigKep= 2.13D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273163/Gau-423788.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) = -196.889805009 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 201 NOA= 20 NOB= 20 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.54854107D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.10D-15 1.96D-09 XBig12= 4.93D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.10D-15 1.96D-09 XBig12= 3.93D+00 2.63D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 4.49D-02 3.00D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 5.95D-05 8.68D-04. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 7.18D-08 4.21D-05. 18 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 6.72D-11 1.69D-06. 3 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 4.33D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 56.70 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.46269 -10.43422 -10.42791 -10.35897 -10.31403 Alpha occ. eigenvalues -- -1.08265 -0.96110 -0.85889 -0.84450 -0.78504 Alpha occ. eigenvalues -- -0.72214 -0.68588 -0.65906 -0.61665 -0.61005 Alpha occ. eigenvalues -- -0.59332 -0.58092 -0.52741 -0.52224 -0.51257 Alpha virt. eigenvalues -- -0.25858 -0.16456 -0.15026 -0.13566 -0.13299 Alpha virt. eigenvalues -- -0.10994 -0.08628 -0.08353 -0.07993 -0.07690 Alpha virt. eigenvalues -- -0.06761 -0.05508 -0.04370 -0.03773 -0.03206 Alpha virt. eigenvalues -- -0.02856 -0.01808 -0.01221 -0.00264 0.00563 Alpha virt. eigenvalues -- 0.01429 0.01679 0.02492 0.03556 0.04333 Alpha virt. eigenvalues -- 0.05696 0.07154 0.07424 0.08772 0.09804 Alpha virt. eigenvalues -- 0.10076 0.11537 0.12136 0.13346 0.14074 Alpha virt. eigenvalues -- 0.14885 0.20935 0.21981 0.24067 0.24518 Alpha virt. eigenvalues -- 0.26969 0.27731 0.28532 0.30802 0.33299 Alpha virt. eigenvalues -- 0.33902 0.36099 0.37251 0.38292 0.38978 Alpha virt. eigenvalues -- 0.40522 0.41261 0.43137 0.43864 0.46316 Alpha virt. eigenvalues -- 0.47463 0.48798 0.49189 0.50276 0.52034 Alpha virt. eigenvalues -- 0.53368 0.55147 0.56275 0.58458 0.59032 Alpha virt. eigenvalues -- 0.61973 0.63930 0.66442 0.68759 0.70849 Alpha virt. eigenvalues -- 0.71870 0.78481 0.79761 0.86111 0.88349 Alpha virt. eigenvalues -- 0.88646 0.89554 0.91363 0.95289 0.98223 Alpha virt. eigenvalues -- 0.99996 1.02431 1.04871 1.06990 1.08288 Alpha virt. eigenvalues -- 1.10244 1.12999 1.14223 1.18618 1.20888 Alpha virt. eigenvalues -- 1.21480 1.28160 1.32756 1.42003 1.46083 Alpha virt. eigenvalues -- 1.50717 1.54735 1.56908 1.59109 1.62051 Alpha virt. eigenvalues -- 1.66174 1.70343 1.75337 1.80799 1.84543 Alpha virt. eigenvalues -- 1.86166 1.92964 1.95189 1.98302 2.01867 Alpha virt. eigenvalues -- 2.02320 2.04445 2.05289 2.07425 2.09613 Alpha virt. eigenvalues -- 2.11269 2.15107 2.16430 2.19678 2.21013 Alpha virt. eigenvalues -- 2.25225 2.30528 2.33349 2.36106 2.37751 Alpha virt. eigenvalues -- 2.39562 2.44119 2.46478 2.49805 2.56632 Alpha virt. eigenvalues -- 2.56794 2.60817 2.65995 2.66930 2.68446 Alpha virt. eigenvalues -- 2.70892 2.78066 2.81224 2.87828 2.88926 Alpha virt. eigenvalues -- 2.89877 2.95471 3.04078 3.06251 3.08132 Alpha virt. eigenvalues -- 3.09765 3.12772 3.16115 3.17657 3.22830 Alpha virt. eigenvalues -- 3.25958 3.26771 3.28490 3.32329 3.35774 Alpha virt. eigenvalues -- 3.37189 3.40141 3.42467 3.42801 3.44495 Alpha virt. eigenvalues -- 3.48364 3.51456 3.53769 3.63614 3.64122 Alpha virt. eigenvalues -- 3.82155 3.89598 3.95126 4.01136 4.07769 Alpha virt. eigenvalues -- 4.08600 4.10802 4.12474 4.25542 4.35550 Alpha virt. eigenvalues -- 4.67052 23.60321 23.72265 23.76138 23.81182 Alpha virt. eigenvalues -- 23.89961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.414014 -0.127172 0.166212 -0.086496 0.000611 -0.005856 2 C -0.127172 5.315233 0.053320 0.094397 0.013823 -0.007638 3 C 0.166212 0.053320 5.180708 0.069565 -0.033307 -0.049964 4 C -0.086496 0.094397 0.069565 5.224230 0.401748 0.426109 5 H 0.000611 0.013823 -0.033307 0.401748 0.503024 -0.020981 6 H -0.005856 -0.007638 -0.049964 0.426109 -0.020981 0.530450 7 H 0.008215 -0.019347 -0.010502 0.403296 -0.020827 -0.029656 8 H -0.030744 -0.005887 0.389489 -0.014934 -0.003938 0.006600 9 H 0.004015 -0.047133 0.442697 -0.037711 -0.003567 -0.005417 10 H -0.024491 0.442525 -0.036427 0.007145 -0.000187 0.002739 11 H -0.012317 0.392379 -0.046523 -0.007138 -0.000058 -0.001044 12 C 0.060763 0.093049 -0.013582 -0.011297 -0.000201 0.007976 13 H -0.035207 0.004575 -0.004250 -0.000072 -0.000003 0.000006 14 H -0.041363 -0.023535 0.003405 0.000854 0.000002 0.000002 15 H 0.429091 -0.031534 0.000554 0.004204 -0.000044 0.000059 16 H 0.427465 -0.015730 0.001180 -0.000057 0.000002 0.000044 7 8 9 10 11 12 1 C 0.008215 -0.030744 0.004015 -0.024491 -0.012317 0.060763 2 C -0.019347 -0.005887 -0.047133 0.442525 0.392379 0.093049 3 C -0.010502 0.389489 0.442697 -0.036427 -0.046523 -0.013582 4 C 0.403296 -0.014934 -0.037711 0.007145 -0.007138 -0.011297 5 H -0.020827 -0.003938 -0.003567 -0.000187 -0.000058 -0.000201 6 H -0.029656 0.006600 -0.005417 0.002739 -0.001044 0.007976 7 H 0.535602 -0.007449 0.005815 -0.000303 0.005285 -0.011806 8 H -0.007449 0.556246 -0.038146 0.005344 -0.008719 0.009993 9 H 0.005815 -0.038146 0.537141 -0.006347 0.006361 -0.008805 10 H -0.000303 0.005344 -0.006347 0.463904 -0.028445 -0.026913 11 H 0.005285 -0.008719 0.006361 -0.028445 0.468323 0.020734 12 C -0.011806 0.009993 -0.008805 -0.026913 0.020734 5.202219 13 H 0.000032 0.001695 -0.000249 0.001269 -0.007850 0.409667 14 H -0.000017 0.000183 -0.000147 0.000509 -0.005385 0.432181 15 H -0.000019 0.001533 -0.000063 0.001363 0.000874 -0.031522 16 H -0.000017 0.000203 -0.000265 -0.005247 0.000619 -0.036346 13 14 15 16 1 C -0.035207 -0.041363 0.429091 0.427465 2 C 0.004575 -0.023535 -0.031534 -0.015730 3 C -0.004250 0.003405 0.000554 0.001180 4 C -0.000072 0.000854 0.004204 -0.000057 5 H -0.000003 0.000002 -0.000044 0.000002 6 H 0.000006 0.000002 0.000059 0.000044 7 H 0.000032 -0.000017 -0.000019 -0.000017 8 H 0.001695 0.000183 0.001533 0.000203 9 H -0.000249 -0.000147 -0.000063 -0.000265 10 H 0.001269 0.000509 0.001363 -0.005247 11 H -0.007850 -0.005385 0.000874 0.000619 12 C 0.409667 0.432181 -0.031522 -0.036346 13 H 0.448323 -0.022322 -0.004505 0.002631 14 H -0.022322 0.447207 0.002857 -0.004675 15 H -0.004505 0.002857 0.465538 -0.024314 16 H 0.002631 -0.004675 -0.024314 0.465339 Mulliken charges: 1 1 C -0.146741 2 C -0.131325 3 C -0.112575 4 C -0.473843 5 H 0.163904 6 H 0.146571 7 H 0.141697 8 H 0.138531 9 H 0.151822 10 H 0.203561 11 H 0.222903 12 C -0.096109 13 H 0.206263 14 H 0.210243 15 H 0.185928 16 H 0.189169 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228356 2 C 0.295139 3 C 0.177779 4 C -0.021670 12 C 0.320396 APT charges: 1 1 C 0.046306 2 C 0.000586 3 C 0.110318 4 C 0.030787 5 H 0.026889 6 H 0.016682 7 H 0.006490 8 H 0.001530 9 H -0.004638 10 H 0.039757 11 H 0.097921 12 C 0.246157 13 H 0.097538 14 H 0.096533 15 H 0.094888 16 H 0.092256 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.233450 2 C 0.138264 3 C 0.107210 4 C 0.080848 12 C 0.440229 Electronic spatial extent (au): = 559.6118 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6870 Y= -0.6978 Z= -0.1955 Tot= 3.7576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8678 YY= -26.6241 ZZ= -27.6800 XY= -1.6585 XZ= -0.3498 YZ= -0.4536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1895 YY= -2.5668 ZZ= -3.6227 XY= -1.6585 XZ= -0.3498 YZ= -0.4536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8486 YYY= -1.0725 ZZZ= -1.0323 XYY= 7.5175 XXY= -3.0273 XXZ= -0.1033 XZZ= 4.4592 YZZ= -0.0795 YYZ= 0.5831 XYZ= -1.6799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.7257 YYYY= -99.0719 ZZZZ= -70.3855 XXXY= -13.9638 XXXZ= -8.8375 YYYX= -2.2841 YYYZ= 0.9055 ZZZX= 1.5755 ZZZY= -3.6602 XXYY= -93.8505 XXZZ= -95.1954 YYZZ= -29.9614 XXYZ= -2.1414 YYXZ= -1.3704 ZZXY= -1.2527 N-N= 1.829496734318D+02 E-N=-8.124235858152D+02 KE= 1.958959467684D+02 Exact polarizability: 69.880 -0.891 51.769 1.589 -0.520 48.438 Approx polarizability: 90.423 -2.051 78.228 5.107 -2.051 72.184 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3720 -0.0013 -0.0002 0.0011 3.4185 7.6248 Low frequencies --- 98.6402 104.0729 229.7896 Diagonal vibrational polarizability: 4.5225733 12.6818116 6.7783915 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 -- 98.6396 104.0702 229.7894 Red. masses -- 2.3001 1.7273 1.9546 Frc consts -- 0.0132 0.0110 0.0608 IR Inten -- 0.2298 3.6231 0.8864 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.09 -0.09 -0.00 0.10 -0.04 0.03 0.09 2 6 0.03 0.13 -0.11 0.01 -0.04 0.07 0.02 -0.13 -0.12 3 6 0.00 0.10 -0.12 -0.04 0.08 -0.06 0.05 -0.05 -0.13 4 6 0.05 -0.13 0.13 -0.01 0.01 -0.00 -0.07 0.08 0.09 5 1 0.04 -0.11 0.09 -0.04 0.14 -0.16 0.13 -0.04 0.49 6 1 -0.05 -0.38 0.12 0.05 -0.22 -0.04 -0.41 0.37 0.20 7 1 0.20 -0.08 0.35 -0.04 0.06 0.23 -0.04 0.01 -0.19 8 1 0.11 0.30 -0.11 -0.06 0.26 -0.04 0.13 -0.00 -0.13 9 1 -0.13 0.07 -0.29 -0.02 0.05 -0.25 0.10 -0.05 -0.17 10 1 0.11 0.22 -0.10 0.00 -0.28 0.04 0.13 -0.07 -0.11 11 1 -0.04 0.12 -0.23 0.00 -0.02 0.35 0.03 -0.12 -0.10 12 6 -0.12 -0.08 0.01 0.12 -0.04 -0.11 0.05 0.04 0.04 13 1 -0.25 -0.14 -0.04 0.31 -0.21 -0.11 -0.03 -0.03 0.00 14 1 -0.10 -0.06 0.01 0.08 0.09 -0.29 0.18 0.12 0.05 15 1 0.03 -0.05 0.12 -0.04 -0.14 0.26 -0.23 -0.03 0.08 16 1 0.18 0.01 0.17 -0.21 0.19 0.11 -0.01 0.12 0.14 4 5 6 A A A Frequencies -- 241.2810 338.4996 369.2613 Red. masses -- 1.2774 3.7359 4.3495 Frc consts -- 0.0438 0.2522 0.3494 IR Inten -- 5.2234 5.8234 32.3414 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 0.31 -0.02 0.02 -0.25 -0.16 -0.10 2 6 -0.01 -0.06 -0.06 -0.13 0.01 0.02 0.09 0.27 -0.12 3 6 0.03 -0.08 0.01 -0.18 0.03 -0.03 -0.04 -0.04 0.00 4 6 -0.04 0.04 0.03 -0.21 -0.05 0.00 -0.08 0.02 0.03 5 1 -0.03 0.46 -0.32 -0.17 -0.09 0.09 -0.03 0.17 -0.04 6 1 0.18 -0.35 -0.06 -0.30 -0.03 0.02 -0.06 -0.07 0.01 7 1 -0.31 0.14 0.47 -0.14 -0.05 -0.01 -0.20 0.05 0.15 8 1 0.05 -0.15 -0.00 -0.25 0.11 -0.01 0.04 -0.21 -0.03 9 1 0.08 -0.07 0.08 -0.23 0.02 -0.10 -0.08 -0.00 0.22 10 1 0.04 0.16 -0.03 0.03 0.38 0.07 -0.08 0.10 -0.15 11 1 -0.01 -0.07 -0.24 -0.15 0.01 -0.24 0.31 0.23 -0.08 12 6 -0.01 0.04 -0.00 0.23 0.01 0.02 0.26 -0.07 0.16 13 1 -0.08 0.00 -0.03 0.25 0.04 0.03 0.11 -0.05 0.13 14 1 0.06 0.07 0.01 0.06 -0.07 -0.03 0.38 -0.07 0.24 15 1 -0.09 0.02 0.01 0.32 0.02 -0.01 -0.06 -0.11 -0.08 16 1 0.04 0.07 0.05 0.18 -0.08 -0.07 0.02 -0.17 0.03 7 8 9 A A A Frequencies -- 455.4302 684.6431 780.1957 Red. masses -- 2.7800 1.2806 1.1450 Frc consts -- 0.3397 0.3537 0.4107 IR Inten -- 2.9855 9.7164 1.7805 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.03 0.06 0.02 0.04 0.03 0.01 -0.01 2 6 0.26 0.10 0.10 -0.07 0.02 -0.12 0.02 -0.02 -0.03 3 6 -0.04 -0.12 -0.06 -0.01 0.03 -0.02 -0.04 0.03 0.08 4 6 -0.16 -0.00 0.02 0.00 -0.01 0.00 -0.03 -0.01 0.01 5 1 0.01 0.19 0.12 -0.02 -0.04 0.00 -0.14 -0.05 -0.10 6 1 -0.28 0.03 0.05 -0.05 -0.12 -0.00 0.14 0.07 -0.02 7 1 -0.37 0.01 0.06 0.10 0.01 0.09 -0.05 -0.03 -0.09 8 1 -0.09 -0.09 -0.05 0.10 -0.43 -0.09 0.03 0.18 0.08 9 1 -0.07 -0.11 -0.03 -0.01 0.10 0.42 -0.07 0.00 -0.08 10 1 0.21 -0.32 0.04 -0.02 -0.46 -0.17 -0.11 -0.21 -0.06 11 1 0.36 0.08 0.33 -0.11 0.08 0.51 0.09 -0.01 0.16 12 6 -0.12 -0.03 -0.07 0.00 0.01 0.02 0.00 -0.01 -0.02 13 1 -0.00 0.04 -0.02 0.04 0.03 0.03 -0.34 -0.31 -0.19 14 1 -0.16 -0.06 -0.05 -0.09 -0.03 -0.00 0.43 0.26 0.00 15 1 0.27 0.07 0.04 0.12 0.01 0.06 -0.22 0.10 -0.20 16 1 0.13 0.02 -0.02 0.06 0.01 0.03 0.38 -0.12 0.11 10 11 12 A A A Frequencies -- 832.3543 855.9933 920.8324 Red. masses -- 1.2146 1.2071 1.4609 Frc consts -- 0.4958 0.5211 0.7299 IR Inten -- 0.1669 0.4024 3.6616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.02 -0.01 -0.04 0.03 0.00 -0.02 2 6 0.06 -0.04 0.07 0.06 -0.04 -0.01 -0.10 0.05 0.08 3 6 -0.01 0.07 -0.04 -0.03 0.06 0.04 -0.00 -0.06 -0.06 4 6 -0.02 0.03 -0.03 -0.04 0.01 0.00 0.11 0.00 -0.04 5 1 -0.01 -0.14 0.13 -0.18 -0.15 -0.06 0.43 0.25 0.23 6 1 -0.30 -0.29 -0.00 0.02 -0.07 -0.02 -0.26 -0.01 0.04 7 1 0.33 0.08 0.22 0.14 0.01 0.01 -0.08 0.04 0.14 8 1 -0.25 -0.33 -0.04 -0.04 -0.01 0.04 -0.27 -0.06 -0.01 9 1 0.23 0.13 0.31 0.08 0.07 0.08 -0.06 -0.06 -0.05 10 1 0.13 0.13 0.09 0.07 -0.03 -0.02 -0.33 -0.02 0.08 11 1 -0.05 -0.05 -0.16 0.04 -0.05 -0.06 0.03 0.05 0.16 12 6 -0.01 -0.00 -0.01 0.01 -0.01 -0.05 0.02 -0.01 -0.03 13 1 -0.05 -0.19 -0.08 -0.27 0.39 0.00 -0.38 0.03 -0.12 14 1 0.14 0.17 -0.09 0.17 -0.28 0.37 0.26 -0.05 0.19 15 1 -0.17 0.10 -0.18 -0.13 -0.34 0.26 -0.05 -0.12 0.08 16 1 0.05 -0.14 -0.03 -0.05 0.44 0.09 0.12 0.15 0.08 13 14 15 A A A Frequencies -- 1012.8025 1038.7392 1072.1232 Red. masses -- 2.8477 1.2066 1.0632 Frc consts -- 1.7211 0.7670 0.7201 IR Inten -- 1.2070 24.3939 4.1983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.02 0.03 0.01 0.01 -0.01 -0.05 2 6 -0.07 0.05 0.05 -0.04 -0.01 -0.03 -0.03 0.01 0.01 3 6 0.31 0.05 0.01 -0.04 -0.07 -0.00 0.02 -0.01 0.01 4 6 -0.20 -0.10 -0.09 0.00 0.09 0.01 -0.01 0.01 -0.01 5 1 -0.16 -0.11 -0.01 -0.18 -0.21 -0.01 -0.01 -0.04 0.03 6 1 -0.29 -0.18 -0.08 0.05 -0.15 -0.02 -0.06 -0.06 -0.01 7 1 -0.15 -0.10 -0.04 0.39 0.09 0.06 0.07 0.02 0.04 8 1 0.31 0.13 0.02 -0.13 0.07 0.03 -0.06 0.05 0.03 9 1 0.48 0.04 -0.07 0.26 -0.09 -0.18 0.08 -0.02 -0.06 10 1 -0.40 0.08 0.06 -0.26 -0.03 -0.04 -0.14 -0.05 -0.01 11 1 0.00 0.06 0.14 0.47 -0.05 -0.05 0.15 -0.00 -0.02 12 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 13 1 -0.22 -0.05 -0.07 -0.01 -0.02 0.00 0.37 0.03 0.12 14 1 0.03 -0.01 0.04 0.04 0.02 0.03 -0.32 -0.04 -0.16 15 1 0.16 0.01 0.07 0.49 0.06 0.16 -0.41 -0.17 -0.03 16 1 -0.07 -0.02 -0.02 0.07 -0.09 0.01 0.56 0.20 0.29 16 17 18 A A A Frequencies -- 1119.3838 1139.7150 1168.9958 Red. masses -- 1.9411 1.2090 1.3633 Frc consts -- 1.4330 0.9253 1.0976 IR Inten -- 4.4097 6.2613 3.7377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.01 -0.04 0.00 -0.09 -0.00 -0.05 2 6 0.08 -0.07 -0.14 -0.04 0.01 0.02 -0.01 -0.07 0.03 3 6 -0.01 0.08 0.17 0.01 0.02 -0.02 -0.01 0.07 -0.02 4 6 0.02 -0.05 -0.11 0.00 -0.03 0.00 0.01 -0.05 0.02 5 1 0.35 0.15 0.22 0.03 0.05 -0.02 0.07 0.11 -0.04 6 1 -0.48 -0.07 -0.00 0.02 0.05 0.01 0.05 0.13 0.03 7 1 -0.18 0.02 0.21 -0.09 -0.03 -0.03 -0.20 -0.06 -0.06 8 1 -0.33 0.24 0.25 0.10 -0.05 -0.04 0.05 -0.12 -0.05 9 1 -0.06 0.04 -0.06 0.02 0.04 0.05 -0.03 0.10 0.16 10 1 -0.17 -0.04 -0.15 0.12 0.02 0.03 0.20 0.06 0.04 11 1 0.05 -0.06 -0.06 0.01 -0.02 -0.05 0.06 -0.08 -0.10 12 6 -0.03 0.01 0.01 -0.10 -0.00 -0.05 0.04 0.06 0.01 13 1 0.18 0.09 0.08 0.49 0.27 0.17 -0.27 -0.09 -0.11 14 1 -0.04 0.02 -0.01 0.60 0.31 0.14 -0.23 -0.02 -0.10 15 1 0.21 0.05 0.06 0.18 -0.09 0.12 0.51 -0.08 0.25 16 1 -0.05 -0.09 -0.02 0.18 -0.09 0.08 0.48 -0.03 0.21 19 20 21 A A A Frequencies -- 1230.9974 1250.9725 1254.2052 Red. masses -- 1.3134 1.2996 1.3013 Frc consts -- 1.1727 1.1983 1.2061 IR Inten -- 2.3016 4.3441 9.8129 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.07 -0.02 0.04 0.07 -0.00 -0.02 -0.04 2 6 -0.04 -0.01 0.00 -0.07 -0.01 0.01 -0.08 0.03 0.01 3 6 -0.01 0.06 -0.01 -0.01 0.05 0.00 -0.00 -0.06 0.08 4 6 0.01 -0.04 0.01 0.01 -0.04 -0.00 -0.01 0.04 -0.08 5 1 0.05 0.09 -0.03 0.08 0.09 -0.00 0.09 -0.07 0.15 6 1 0.02 0.10 0.02 -0.00 0.08 0.01 -0.19 -0.15 -0.05 7 1 -0.12 -0.04 -0.04 -0.09 -0.03 -0.01 0.15 0.09 0.17 8 1 -0.01 -0.07 -0.03 0.06 -0.05 -0.02 0.37 0.19 0.04 9 1 0.03 0.09 0.11 0.11 0.07 0.07 -0.06 -0.10 -0.13 10 1 -0.03 -0.10 -0.01 0.26 0.02 0.02 0.74 -0.06 0.01 11 1 0.55 -0.06 -0.16 0.65 -0.04 -0.02 0.02 0.04 0.10 12 6 -0.05 -0.02 0.09 0.03 -0.05 -0.08 0.00 0.02 0.01 13 1 0.05 -0.40 0.01 -0.01 0.21 -0.01 -0.10 -0.12 -0.06 14 1 0.04 0.22 -0.11 -0.06 -0.33 0.16 0.02 0.07 -0.04 15 1 -0.04 -0.21 0.11 -0.21 0.30 -0.27 0.05 -0.07 0.03 16 1 -0.37 0.36 -0.15 0.01 -0.20 0.00 -0.01 0.11 0.00 22 23 24 A A A Frequencies -- 1323.5375 1332.3353 1367.5236 Red. masses -- 1.2602 1.4000 1.3393 Frc consts -- 1.3007 1.4643 1.4756 IR Inten -- 6.0191 0.4453 3.9636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.13 -0.05 0.02 -0.03 0.01 2 6 0.02 -0.04 0.04 -0.03 0.02 -0.02 0.03 0.02 0.01 3 6 -0.03 0.01 -0.00 -0.01 -0.01 0.01 -0.15 -0.00 0.01 4 6 0.00 0.03 -0.04 0.01 -0.03 0.02 0.03 -0.04 -0.02 5 1 0.03 -0.04 0.05 0.01 0.04 -0.03 0.10 0.05 -0.00 6 1 -0.14 -0.07 -0.03 0.06 0.08 0.02 -0.07 0.14 0.02 7 1 0.06 0.06 0.09 -0.09 -0.05 -0.04 -0.10 -0.01 0.10 8 1 0.61 0.01 -0.12 -0.30 0.01 0.06 0.50 0.04 -0.09 9 1 -0.40 0.02 0.12 0.48 -0.01 -0.10 0.75 0.02 -0.05 10 1 -0.35 -0.06 0.03 0.24 -0.09 -0.03 -0.19 -0.01 0.00 11 1 -0.04 -0.08 -0.24 -0.36 0.01 -0.04 -0.11 0.03 -0.01 12 6 0.01 -0.08 0.01 0.00 -0.11 0.03 0.00 0.03 -0.00 13 1 0.13 -0.14 0.04 0.18 -0.26 0.04 -0.05 0.07 -0.01 14 1 0.08 -0.18 0.16 0.13 -0.19 0.20 -0.06 0.07 -0.08 15 1 0.10 0.18 -0.05 0.16 0.26 -0.10 -0.08 -0.07 0.02 16 1 0.08 0.14 0.04 0.09 0.32 0.06 -0.03 -0.07 -0.02 25 26 27 A A A Frequencies -- 1425.1024 1430.3630 1485.4876 Red. masses -- 1.1327 1.1593 1.0879 Frc consts -- 1.3554 1.3975 1.4144 IR Inten -- 4.7901 13.2719 16.5617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.04 0.01 2 6 0.01 -0.04 -0.03 0.02 -0.04 -0.03 -0.00 -0.01 -0.01 3 6 -0.02 -0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.02 4 6 0.07 0.03 0.02 -0.09 -0.04 -0.02 -0.00 0.01 0.02 5 1 -0.22 -0.23 -0.16 0.28 0.29 0.22 0.07 0.14 -0.01 6 1 -0.31 -0.16 0.06 0.38 0.15 -0.09 -0.04 -0.20 -0.01 7 1 -0.34 0.00 -0.10 0.41 -0.01 0.09 0.06 -0.05 -0.24 8 1 0.07 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.34 0.03 9 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.05 0.35 10 1 -0.00 0.57 0.07 -0.05 0.47 0.05 -0.02 0.05 0.00 11 1 0.09 0.03 0.50 0.05 0.02 0.40 0.02 -0.01 0.04 12 6 -0.02 -0.02 0.01 -0.02 -0.01 0.01 0.01 -0.06 0.02 13 1 0.07 -0.10 0.01 0.06 -0.09 0.01 -0.17 0.35 0.10 14 1 0.03 -0.03 0.06 0.02 -0.03 0.05 0.01 0.24 -0.32 15 1 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.14 0.26 -0.24 16 1 0.02 0.06 -0.00 0.02 0.05 -0.00 -0.02 0.36 0.14 28 29 30 A A A Frequencies -- 1492.1886 1498.7897 1504.6178 Red. masses -- 1.0621 1.0435 1.0762 Frc consts -- 1.3933 1.3811 1.4354 IR Inten -- 3.8563 18.8086 9.1553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 0.02 0.01 -0.00 -0.01 -0.04 0.02 -0.05 -0.04 4 6 0.00 -0.01 -0.03 -0.01 0.03 -0.03 0.01 -0.03 -0.02 5 1 -0.11 -0.28 0.05 0.09 -0.41 0.47 -0.18 -0.04 -0.27 6 1 0.10 0.35 0.00 0.43 -0.14 -0.12 -0.17 0.51 0.08 7 1 -0.12 0.10 0.45 -0.41 0.06 0.16 0.15 0.07 0.41 8 1 -0.01 -0.34 -0.04 -0.06 0.26 0.01 -0.08 0.42 0.05 9 1 -0.08 -0.05 -0.31 0.07 0.06 0.29 -0.02 0.04 0.42 10 1 -0.03 0.05 0.01 -0.01 -0.01 -0.00 0.03 0.03 0.00 11 1 0.02 0.00 0.03 0.01 -0.00 -0.01 -0.01 0.00 0.04 12 6 0.01 -0.04 0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.00 13 1 -0.13 0.24 0.07 0.03 -0.04 -0.01 0.03 -0.06 -0.01 14 1 0.01 0.18 -0.23 -0.00 -0.03 0.04 0.01 -0.04 0.05 15 1 0.10 0.18 -0.17 -0.02 -0.04 0.04 -0.02 -0.04 0.04 16 1 -0.02 0.26 0.10 0.00 -0.06 -0.02 0.01 -0.06 -0.02 31 32 33 A A A Frequencies -- 1574.0034 2948.9319 3036.4630 Red. masses -- 1.6535 1.0711 1.0400 Frc consts -- 2.4137 5.4877 5.6498 IR Inten -- 1.1640 21.5243 2.3738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.01 -0.00 -0.00 -0.08 0.01 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.02 5 1 0.01 0.01 -0.00 -0.00 0.00 0.00 0.29 -0.18 -0.21 6 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.11 -0.07 0.56 7 1 0.00 -0.00 -0.01 0.00 0.02 -0.00 -0.01 0.60 -0.14 8 1 0.00 -0.00 0.01 0.00 0.00 0.00 -0.05 0.04 -0.29 9 1 -0.00 -0.00 -0.01 0.00 -0.06 0.01 0.01 -0.19 0.04 10 1 0.07 0.03 0.00 -0.00 -0.04 0.05 -0.00 -0.00 0.01 11 1 -0.02 -0.01 0.01 0.05 0.98 -0.11 -0.00 -0.02 0.00 12 6 0.03 -0.15 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 -0.20 0.36 0.16 0.00 -0.01 0.03 -0.00 0.00 -0.00 14 1 0.04 0.22 -0.38 0.03 -0.02 -0.01 -0.00 0.00 0.00 15 1 -0.19 -0.30 0.39 0.01 0.00 0.01 -0.00 -0.00 -0.00 16 1 0.08 -0.46 -0.25 0.01 0.00 -0.00 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 3044.2087 3082.8708 3106.4241 Red. masses -- 1.0593 1.1008 1.1023 Frc consts -- 5.7841 6.1642 6.2670 IR Inten -- 9.9275 0.2960 18.1021 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 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 3 6 -0.01 -0.03 -0.06 0.01 -0.07 0.04 -0.00 0.03 -0.03 4 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 -0.01 0.05 -0.06 5 1 0.16 -0.10 -0.12 0.07 -0.03 -0.06 0.01 0.00 -0.02 6 1 0.03 -0.02 0.15 0.07 -0.04 0.36 0.12 -0.06 0.60 7 1 -0.00 0.25 -0.06 0.00 -0.33 0.07 -0.00 -0.56 0.12 8 1 0.14 -0.11 0.80 -0.06 0.04 -0.36 0.05 -0.02 0.23 9 1 -0.02 0.42 -0.09 -0.03 0.75 -0.14 0.01 -0.38 0.07 10 1 -0.00 0.01 -0.06 0.00 -0.02 0.15 -0.00 0.04 -0.28 11 1 -0.00 0.03 0.00 0.00 0.05 -0.01 0.00 -0.00 0.01 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 16 1 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 3116.0544 3118.4981 3139.9072 Red. masses -- 1.1009 1.0885 1.0576 Frc consts -- 6.2983 6.2371 6.1434 IR Inten -- 3.8175 3.4458 6.8682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.00 0.00 3 6 -0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.00 0.00 0.00 4 6 -0.05 0.05 0.06 0.01 0.00 -0.02 0.00 -0.00 -0.00 5 1 0.65 -0.38 -0.44 -0.11 0.07 0.07 -0.00 0.00 0.00 6 1 -0.07 0.05 -0.30 0.04 -0.02 0.18 -0.00 0.00 -0.00 7 1 -0.01 -0.30 0.08 0.00 -0.06 0.01 -0.00 0.00 -0.00 8 1 -0.00 0.00 -0.01 0.03 -0.02 0.19 -0.00 0.00 -0.00 9 1 0.00 -0.12 0.02 0.01 -0.18 0.03 0.00 -0.01 0.00 10 1 -0.00 -0.02 0.16 -0.01 -0.13 0.91 0.00 0.00 -0.03 11 1 0.00 -0.01 -0.00 -0.00 -0.05 -0.02 -0.00 -0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.06 -0.02 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.16 -0.19 0.65 14 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.32 -0.47 -0.43 15 1 -0.00 0.00 0.00 -0.02 0.04 0.04 -0.01 0.02 0.02 16 1 0.01 0.01 -0.01 0.05 0.04 -0.10 0.01 0.01 -0.02 40 41 42 A A A Frequencies -- 3151.2318 3233.4376 3252.6770 Red. masses -- 1.0568 1.1234 1.1206 Frc consts -- 6.1830 6.9202 6.9851 IR Inten -- 5.4102 1.0050 18.3960 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 -0.02 0.01 0.06 0.03 -0.02 -0.07 2 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 10 1 -0.00 -0.02 0.13 0.00 0.00 -0.04 0.00 -0.00 0.03 11 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.03 -0.02 -0.07 0.03 -0.01 -0.06 13 1 -0.01 -0.01 0.03 -0.12 -0.15 0.51 -0.10 -0.13 0.42 14 1 0.02 -0.03 -0.02 -0.24 0.36 0.32 -0.20 0.30 0.26 15 1 0.18 -0.49 -0.48 0.11 -0.31 -0.30 -0.13 0.38 0.36 16 1 -0.28 -0.21 0.59 0.19 0.14 -0.38 -0.22 -0.17 0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 Molecular mass: 71.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 142.210524 715.636072 752.798749 X 0.999992 -0.000082 -0.003922 Y 0.000152 0.999841 0.017811 Z 0.003920 -0.017811 0.999834 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.60905 0.12103 0.11506 Rotational constants (GHZ): 12.69063 2.52187 2.39738 Zero-point vibrational energy 387970.4 (Joules/Mol) 92.72714 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.92 149.73 330.62 347.15 487.03 (Kelvin) 531.28 655.26 985.05 1122.53 1197.57 1231.58 1324.87 1457.20 1494.51 1542.55 1610.54 1639.80 1681.92 1771.13 1799.87 1804.52 1904.28 1916.93 1967.56 2050.40 2057.97 2137.29 2146.93 2156.42 2164.81 2264.64 4242.86 4368.79 4379.94 4435.56 4469.45 4483.31 4486.82 4517.63 4533.92 4652.20 4679.88 Zero-point correction= 0.147770 (Hartree/Particle) Thermal correction to Energy= 0.154707 Thermal correction to Enthalpy= 0.155651 Thermal correction to Gibbs Free Energy= 0.117717 Sum of electronic and zero-point Energies= -196.742035 Sum of electronic and thermal Energies= -196.735098 Sum of electronic and thermal Enthalpies= -196.734154 Sum of electronic and thermal Free Energies= -196.772088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.080 24.308 79.838 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.841 Vibrational 95.303 18.347 15.296 Vibration 1 0.604 1.950 3.481 Vibration 2 0.605 1.946 3.377 Vibration 3 0.652 1.796 1.881 Vibration 4 0.658 1.777 1.793 Vibration 5 0.719 1.599 1.219 Vibration 6 0.742 1.535 1.083 Vibration 7 0.814 1.349 0.780 Q Log10(Q) Ln(Q) Total Bot 0.714256D-54 -54.146146 -124.676109 Total V=0 0.665769D+14 13.823323 31.829378 Vib (Bot) 0.306003D-66 -66.514274 -153.154775 Vib (Bot) 1 0.208112D+01 0.318298 0.732908 Vib (Bot) 2 0.197043D+01 0.294561 0.678251 Vib (Bot) 3 0.857204D+00 -0.066916 -0.154080 Vib (Bot) 4 0.812189D+00 -0.090343 -0.208022 Vib (Bot) 5 0.549072D+00 -0.260371 -0.599526 Vib (Bot) 6 0.493283D+00 -0.306903 -0.706671 Vib (Bot) 7 0.374874D+00 -0.426114 -0.981165 Vib (V=0) 0.285230D+02 1.455196 3.350712 Vib (V=0) 1 0.264034D+01 0.421661 0.970909 Vib (V=0) 2 0.253288D+01 0.403614 0.929356 Vib (V=0) 3 0.149237D+01 0.173877 0.400365 Vib (V=0) 4 0.145376D+01 0.162492 0.374151 Vib (V=0) 5 0.124262D+01 0.094337 0.217219 Vib (V=0) 6 0.120237D+01 0.080039 0.184298 Vib (V=0) 7 0.112492D+01 0.051123 0.117716 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235576D+08 7.372131 16.974958 Rotational 0.990825D+05 4.995997 11.503708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000912 0.000007590 0.000014649 2 6 -0.000009702 0.000004239 -0.000003189 3 6 0.000007285 -0.000001406 -0.000017005 4 6 -0.000002062 0.000001811 0.000003507 5 1 0.000002021 -0.000001230 0.000001764 6 1 0.000000292 -0.000000911 -0.000000926 7 1 0.000001609 0.000000686 0.000000556 8 1 -0.000001032 0.000000926 0.000001607 9 1 -0.000004545 -0.000001812 0.000002561 10 1 0.000005165 -0.000001115 0.000003113 11 1 0.000006462 -0.000002237 -0.000002048 12 6 -0.000000763 0.000000579 -0.000007516 13 1 0.000001449 0.000002306 0.000003116 14 1 -0.000000691 0.000000243 -0.000001615 15 1 -0.000002795 -0.000002998 -0.000000966 16 1 -0.000001782 -0.000006671 0.000002391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017005 RMS 0.000004667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009679 RMS 0.000002872 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 --- 0.00126 0.00230 0.00262 0.01125 0.02520 Eigenvalues --- 0.02637 0.03068 0.03674 0.03907 0.04139 Eigenvalues --- 0.04444 0.04589 0.05228 0.05381 0.06833 Eigenvalues --- 0.06922 0.08876 0.09493 0.10589 0.11736 Eigenvalues --- 0.11926 0.12308 0.13087 0.13683 0.16209 Eigenvalues --- 0.17064 0.21527 0.26714 0.29112 0.30284 Eigenvalues --- 0.32656 0.33071 0.33414 0.33645 0.33962 Eigenvalues --- 0.34387 0.34524 0.35729 0.35995 0.36052 Eigenvalues --- 0.36209 0.50387 Angle between quadratic step and forces= 75.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030536 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26842 -0.00001 0.00000 -0.00039 -0.00039 3.26802 R2 2.61940 -0.00000 0.00000 0.00004 0.00004 2.61944 R3 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R4 2.04477 -0.00001 0.00000 -0.00002 -0.00002 2.04475 R5 2.88940 -0.00000 0.00000 0.00005 0.00005 2.88944 R6 2.05825 -0.00000 0.00000 -0.00001 -0.00001 2.05824 R7 2.08875 -0.00001 0.00000 0.00001 0.00001 2.08876 R8 2.89329 0.00001 0.00000 0.00002 0.00002 2.89331 R9 2.06645 -0.00000 0.00000 -0.00001 -0.00001 2.06644 R10 2.06206 -0.00001 0.00000 -0.00002 -0.00002 2.06204 R11 2.06046 0.00000 0.00000 0.00001 0.00001 2.06047 R12 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R13 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R14 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R15 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 A1 1.28897 0.00001 0.00000 0.00018 0.00018 1.28915 A2 1.86414 -0.00000 0.00000 0.00013 0.00013 1.86427 A3 1.90493 -0.00000 0.00000 0.00003 0.00003 1.90496 A4 2.08998 -0.00000 0.00000 -0.00008 -0.00008 2.08989 A5 2.09065 -0.00000 0.00000 -0.00005 -0.00005 2.09060 A6 2.03087 0.00000 0.00000 -0.00001 -0.00001 2.03086 A7 1.90452 -0.00000 0.00000 -0.00003 -0.00003 1.90449 A8 1.72029 0.00000 0.00000 0.00028 0.00028 1.72057 A9 2.08099 0.00000 0.00000 -0.00008 -0.00008 2.08092 A10 2.05517 -0.00000 0.00000 -0.00006 -0.00006 2.05512 A11 1.90236 -0.00000 0.00000 -0.00015 -0.00015 1.90222 A12 1.80256 0.00000 0.00000 0.00006 0.00006 1.80263 A13 1.93118 -0.00001 0.00000 -0.00007 -0.00007 1.93111 A14 1.90968 0.00000 0.00000 0.00001 0.00001 1.90969 A15 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A16 1.92351 0.00000 0.00000 0.00003 0.00003 1.92353 A17 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A18 1.87022 -0.00000 0.00000 0.00004 0.00004 1.87026 A19 1.91205 0.00000 0.00000 0.00002 0.00002 1.91207 A20 1.94789 -0.00000 0.00000 -0.00002 -0.00002 1.94787 A21 1.94973 0.00000 0.00000 0.00001 0.00001 1.94974 A22 1.87765 -0.00000 0.00000 -0.00000 -0.00000 1.87765 A23 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88176 A24 1.89217 -0.00000 0.00000 -0.00001 -0.00001 1.89217 A25 2.11394 -0.00000 0.00000 -0.00002 -0.00002 2.11392 A26 2.11806 0.00000 0.00000 0.00002 0.00002 2.11808 A27 2.04662 0.00000 0.00000 0.00002 0.00002 2.04664 D1 2.05091 0.00000 0.00000 0.00032 0.00032 2.05123 D2 -2.07836 -0.00000 0.00000 0.00039 0.00039 -2.07797 D3 -0.14949 0.00000 0.00000 0.00062 0.00062 -0.14887 D4 0.01095 0.00000 0.00000 0.00040 0.00040 0.01135 D5 2.16486 -0.00000 0.00000 0.00047 0.00047 2.16533 D6 -2.18945 0.00000 0.00000 0.00070 0.00070 -2.18875 D7 -2.19816 0.00000 0.00000 0.00031 0.00031 -2.19785 D8 -0.04425 -0.00000 0.00000 0.00038 0.00038 -0.04387 D9 1.88463 0.00000 0.00000 0.00061 0.00061 1.88523 D10 -1.59206 0.00000 0.00000 0.00006 0.00006 -1.59201 D11 1.65486 0.00000 0.00000 -0.00014 -0.00014 1.65472 D12 0.16100 0.00000 0.00000 0.00032 0.00032 0.16132 D13 -2.87527 0.00000 0.00000 0.00012 0.00012 -2.87514 D14 2.89064 -0.00000 0.00000 -0.00007 -0.00007 2.89056 D15 -0.14563 -0.00000 0.00000 -0.00027 -0.00027 -0.14590 D16 3.06170 -0.00000 0.00000 -0.00032 -0.00032 3.06138 D17 -1.09885 -0.00000 0.00000 -0.00033 -0.00033 -1.09918 D18 0.94097 0.00000 0.00000 -0.00027 -0.00027 0.94070 D19 1.12205 -0.00000 0.00000 -0.00062 -0.00062 1.12143 D20 -3.03851 -0.00000 0.00000 -0.00063 -0.00063 -3.03914 D21 -0.99868 0.00000 0.00000 -0.00057 -0.00057 -0.99925 D22 -0.92186 -0.00000 0.00000 -0.00056 -0.00056 -0.92242 D23 1.20077 -0.00000 0.00000 -0.00056 -0.00056 1.20021 D24 -3.04259 0.00000 0.00000 -0.00050 -0.00050 -3.04309 D25 -3.10983 0.00000 0.00000 0.00000 0.00000 -3.10983 D26 -1.03219 0.00000 0.00000 -0.00000 -0.00000 -1.03219 D27 1.08942 -0.00000 0.00000 -0.00002 -0.00002 1.08940 D28 1.05889 0.00000 0.00000 0.00001 0.00001 1.05891 D29 3.13653 0.00000 0.00000 0.00001 0.00001 3.13655 D30 -1.02504 -0.00000 0.00000 -0.00000 -0.00000 -1.02504 D31 -1.00319 -0.00000 0.00000 -0.00005 -0.00005 -1.00324 D32 1.07445 -0.00000 0.00000 -0.00005 -0.00005 1.07440 D33 -3.08713 -0.00000 0.00000 -0.00007 -0.00007 -3.08719 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-7.082108D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7296 -DE/DX = 0.0 ! ! R2 R(1,12) 1.3861 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0821 -DE/DX = 0.0 ! ! R4 R(1,16) 1.082 -DE/DX = 0.0 ! ! R5 R(2,3) 1.529 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0892 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1053 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0903 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0922 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0842 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,12) 73.8524 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.8074 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1447 -DE/DX = 0.0 ! ! A4 A(12,1,15) 119.7469 -DE/DX = 0.0 ! ! A5 A(12,1,16) 119.7853 -DE/DX = 0.0 ! ! A6 A(15,1,16) 116.3602 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1208 -DE/DX = 0.0 ! ! A8 A(1,2,10) 98.5654 -DE/DX = 0.0 ! ! A9 A(1,2,11) 119.2321 -DE/DX = 0.0 ! ! A10 A(3,2,10) 117.7528 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9974 -DE/DX = 0.0 ! ! A12 A(10,2,11) 103.2792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6484 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.4168 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9856 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.2088 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.3487 -DE/DX = 0.0 ! ! A18 A(8,3,9) 107.1557 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.5524 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6058 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7113 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5814 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8174 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4134 -DE/DX = 0.0 ! ! A25 A(1,12,13) 121.1198 -DE/DX = 0.0 ! ! A26 A(1,12,14) 121.356 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.2628 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 117.5087 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -119.0814 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -8.565 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 0.6275 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) 124.0374 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -125.4462 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -125.9453 -DE/DX = 0.0 ! ! D8 D(16,1,2,10) -2.5353 -DE/DX = 0.0 ! ! D9 D(16,1,2,11) 107.9811 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -91.2186 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 94.8162 -DE/DX = 0.0 ! ! D12 D(15,1,12,13) 9.2245 -DE/DX = 0.0 ! ! D13 D(15,1,12,14) -164.7407 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 165.6212 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) -8.344 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 175.4227 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -62.9597 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) 53.9138 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) 64.2888 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -174.0936 -DE/DX = 0.0 ! ! D21 D(10,2,3,9) -57.2202 -DE/DX = 0.0 ! ! D22 D(11,2,3,4) -52.8186 -DE/DX = 0.0 ! ! D23 D(11,2,3,8) 68.799 -DE/DX = 0.0 ! ! D24 D(11,2,3,9) -174.3276 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -178.1802 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -59.14 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 62.4192 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 60.67 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 179.7102 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -58.7306 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -57.4787 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 61.5615 -DE/DX = 0.0 ! ! D33 D(9,3,4,7) -176.8793 -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 0.147835D+01 0.375758D+01 0.125339D+02 x -0.957817D+00 -0.243453D+01 -0.812071D+01 y 0.670262D-01 0.170364D+00 0.568272D+00 z -0.112410D+01 -0.285718D+01 -0.953053D+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 0.566956D+02 0.840142D+01 0.934784D+01 aniso 0.202530D+02 0.300119D+01 0.333927D+01 xx 0.558963D+02 0.828298D+01 0.921606D+01 yx 0.151666D+01 0.224746D+00 0.250064D+00 yy 0.490463D+02 0.726791D+01 0.808664D+01 zx 0.831119D+01 0.123159D+01 0.137033D+01 zy -0.294664D+00 -0.436647D-01 -0.485835D-01 zz 0.651442D+02 0.965338D+01 0.107408D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.50600189 -0.81187254 0.42304259 6 -1.74329991 -0.86037910 -1.94778539 6 -0.58355493 0.19547976 -4.37446364 6 -2.45186584 -0.01473946 -6.57363532 1 -1.57016818 0.69030766 -8.29729975 1 -3.00773265 -1.97218723 -6.91371242 1 -4.15712752 1.09796385 -6.23582256 1 -0.04907396 2.16949122 -4.07808201 1 1.14492363 -0.84535441 -4.80003780 1 -2.19867952 -2.86698646 -1.89730573 1 -3.59005663 0.05907862 -1.62072601 6 -1.42180979 0.77468095 1.21528397 1 -1.38845851 2.77772292 0.78607708 1 -2.92188946 0.10165552 2.43799364 1 2.20516354 -0.01626032 -0.39015892 1 0.67461603 -2.68487015 1.22586810 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147835D+01 0.375758D+01 0.125339D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.147835D+01 0.375758D+01 0.125339D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.566956D+02 0.840142D+01 0.934784D+01 aniso 0.202530D+02 0.300119D+01 0.333927D+01 xx 0.516198D+02 0.764927D+01 0.851096D+01 yx -0.115583D+01 -0.171276D+00 -0.190571D+00 yy 0.491177D+02 0.727849D+01 0.809842D+01 zx 0.327522D+01 0.485338D+00 0.540011D+00 zy 0.173578D+01 0.257216D+00 0.286191D+00 zz 0.693493D+02 0.102765D+02 0.114342D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-A ug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C5H11(+1) 1-pentyl carbocation\\1,1\C,0.0660426405,0.4 437405748,-0.3242268757\C,-0.0271360514,0.3926360996,1.4020758317\C,1. 2629013168,-0.2134284301,1.9555551082\C,1.2658341665,-0.1715755508,3.4 860439066\H,2.2058883511,-0.5778036565,3.8603944108\H,1.175705047,0.84 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THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 14 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 14 minutes 4.5 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 09:25:06 2025.