Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273161/Gau-419270.inp" -scrdir="/scratch/webmo-1704971/273161/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 419271. 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 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #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) secondary carbocation ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 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 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.09 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 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 -123.66112 D6 180. D7 -60. D8 60. D9 56.33888 D10 -120. D11 180. 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(1,14) 1.09 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(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,13) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.54 estimate D2E/DX2 ! ! R12 R(7,12) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.09 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! R15 R(8,11) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 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(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 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(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,13) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,12) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A23 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A24 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A25 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A26 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A27 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 60.0 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(15,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(16,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(13,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(13,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(13,2,3,6) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) -123.6611 estimate D2E/DX2 ! ! D20 D(1,2,7,12) 56.3389 estimate D2E/DX2 ! ! D21 D(3,2,7,8) -3.6611 estimate D2E/DX2 ! ! D22 D(3,2,7,12) 176.3389 estimate D2E/DX2 ! ! D23 D(13,2,7,8) 116.3389 estimate D2E/DX2 ! ! D24 D(13,2,7,12) -63.6611 estimate D2E/DX2 ! ! D25 D(2,7,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(2,7,8,10) -60.0 estimate D2E/DX2 ! ! D27 D(2,7,8,11) 60.0 estimate D2E/DX2 ! ! D28 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D29 D(12,7,8,10) 120.0 estimate D2E/DX2 ! ! D30 D(12,7,8,11) -120.0 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= 82 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 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 1.257405 2.053333 8 6 0 -0.004398 2.227740 3.006954 9 1 0 -0.671546 3.051717 3.260085 10 1 0 0.280787 1.698662 3.916265 11 1 0 0.888285 2.619638 2.519477 12 1 0 -1.750512 1.460590 1.741701 13 1 0 -0.513831 -0.889981 1.903333 14 1 0 -1.027662 0.000000 -0.363333 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 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 3.462461 8 C 3.742274 2.667358 2.827207 2.665015 3.916129 9 H 4.515762 3.566881 3.908754 3.719642 4.995750 10 H 4.278016 2.934438 2.779844 2.203280 3.807421 11 H 3.741566 2.934438 2.719831 2.751252 3.763828 12 H 2.868996 2.288733 3.533560 3.788602 4.397558 13 H 2.163046 1.090000 2.163046 2.488748 2.488748 14 H 1.090000 2.163046 3.462461 4.294772 3.737486 15 H 1.090000 2.163046 2.740870 3.737486 3.080996 16 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 C 2.740870 0.000000 8 C 2.721300 1.540000 0.000000 9 H 3.754149 2.163046 1.090000 0.000000 10 H 2.906776 2.163046 1.090000 1.779963 0.000000 11 H 2.200157 2.163046 1.090000 1.779963 1.779963 12 H 3.760176 1.090000 2.288733 2.449763 2.985227 13 H 3.059760 2.163046 3.346295 4.171646 3.374075 14 H 3.737486 2.740870 4.167581 4.750679 4.786695 15 H 2.514809 2.740870 3.662922 4.382623 4.361563 16 H 3.080996 3.462461 4.620345 5.483727 5.007030 11 12 13 14 15 11 H 0.000000 12 H 2.985227 0.000000 13 H 3.829228 2.660957 0.000000 14 H 4.340962 2.662143 2.488748 0.000000 15 H 3.382680 3.143885 3.059760 1.779963 0.000000 16 H 4.557218 3.883762 2.488748 1.779963 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 -1.711006 -0.680169 0.340228 2 6 0 -0.583854 -0.019242 -0.474820 3 6 0 -0.381342 1.428571 0.009357 4 1 0 0.416448 1.896370 -0.567527 5 1 0 -1.305630 1.989966 -0.127124 6 1 0 -0.111506 1.424127 1.065420 7 6 0 0.722021 -0.812405 -0.281994 8 6 0 1.984884 -0.101565 0.239049 9 1 0 2.802522 -0.818893 0.309816 10 1 0 2.261460 0.697981 -0.448215 11 1 0 1.784513 0.319342 1.224335 12 1 0 0.752465 -1.876926 -0.514304 13 1 0 -0.853690 -0.014798 -1.530883 14 1 0 -1.854342 -1.704920 -0.002470 15 1 0 -1.441170 -0.684613 1.396291 16 1 0 -2.635294 -0.118775 0.203747 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2604801 3.6044419 2.7689755 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 183.4588790148 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 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) = -196.885619511 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0059 ********************************************************************** 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 -- -10.51540 -10.40224 -10.39647 -10.35166 -10.33734 Alpha occ. eigenvalues -- -1.04328 -0.95934 -0.87613 -0.85356 -0.76577 Alpha occ. eigenvalues -- -0.70147 -0.65716 -0.64767 -0.62634 -0.59995 Alpha occ. eigenvalues -- -0.58265 -0.56501 -0.55127 -0.54460 -0.52587 Alpha virt. eigenvalues -- -0.35638 -0.15327 -0.13642 -0.12019 -0.11426 Alpha virt. eigenvalues -- -0.09167 -0.08817 -0.08548 -0.07669 -0.06957 Alpha virt. eigenvalues -- -0.05568 -0.05157 -0.04666 -0.04224 -0.03413 Alpha virt. eigenvalues -- -0.02790 -0.02531 -0.00909 -0.00331 0.00218 Alpha virt. eigenvalues -- 0.00939 0.02061 0.02833 0.03264 0.04151 Alpha virt. eigenvalues -- 0.04867 0.06074 0.06758 0.08596 0.08833 Alpha virt. eigenvalues -- 0.09868 0.09960 0.11274 0.13450 0.14674 Alpha virt. eigenvalues -- 0.18880 0.21661 0.22438 0.23531 0.24546 Alpha virt. eigenvalues -- 0.26702 0.27635 0.28762 0.30587 0.31832 Alpha virt. eigenvalues -- 0.34055 0.34940 0.35860 0.36479 0.38203 Alpha virt. eigenvalues -- 0.39035 0.40677 0.41902 0.43940 0.44596 Alpha virt. eigenvalues -- 0.45579 0.47350 0.48131 0.49061 0.49808 Alpha virt. eigenvalues -- 0.52002 0.54054 0.55400 0.56091 0.58181 Alpha virt. eigenvalues -- 0.60059 0.64925 0.66408 0.68915 0.71806 Alpha virt. eigenvalues -- 0.72815 0.76026 0.78271 0.84251 0.86642 Alpha virt. eigenvalues -- 0.87661 0.93639 0.93925 0.97553 1.00251 Alpha virt. eigenvalues -- 1.01596 1.02868 1.04802 1.07353 1.09051 Alpha virt. eigenvalues -- 1.11591 1.13467 1.14929 1.16796 1.19392 Alpha virt. eigenvalues -- 1.24061 1.24909 1.29469 1.31431 1.32661 Alpha virt. eigenvalues -- 1.49456 1.55931 1.60558 1.62200 1.64501 Alpha virt. eigenvalues -- 1.67201 1.69232 1.71396 1.73866 1.79324 Alpha virt. eigenvalues -- 1.83138 1.90282 1.93845 1.98474 1.99236 Alpha virt. eigenvalues -- 2.02402 2.05793 2.08770 2.10020 2.12487 Alpha virt. eigenvalues -- 2.13335 2.14772 2.16847 2.20597 2.21893 Alpha virt. eigenvalues -- 2.22755 2.24010 2.27563 2.29070 2.33619 Alpha virt. eigenvalues -- 2.39938 2.46963 2.48138 2.50252 2.51506 Alpha virt. eigenvalues -- 2.53220 2.56138 2.57987 2.61491 2.63935 Alpha virt. eigenvalues -- 2.65929 2.69319 2.71265 2.91546 2.93927 Alpha virt. eigenvalues -- 2.95525 2.97831 3.03716 3.05252 3.06794 Alpha virt. eigenvalues -- 3.12247 3.14069 3.16132 3.18754 3.23591 Alpha virt. eigenvalues -- 3.27118 3.29766 3.31096 3.32724 3.34616 Alpha virt. eigenvalues -- 3.37253 3.37972 3.42120 3.44450 3.47258 Alpha virt. eigenvalues -- 3.48551 3.52090 3.55457 3.59228 3.64412 Alpha virt. eigenvalues -- 3.77531 3.98457 3.99988 4.04310 4.05435 Alpha virt. eigenvalues -- 4.06402 4.08044 4.12472 4.17276 4.27074 Alpha virt. eigenvalues -- 4.32852 23.47596 23.67437 23.76507 23.81936 Alpha virt. eigenvalues -- 23.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178606 0.114216 -0.081904 0.023376 -0.011344 -0.035781 2 C 0.114216 5.212516 0.142743 -0.032121 -0.049536 0.026106 3 C -0.081904 0.142743 5.238490 0.386359 0.420181 0.418701 4 H 0.023376 -0.032121 0.386359 0.549399 -0.016401 -0.030724 5 H -0.011344 -0.049536 0.420181 -0.016401 0.487570 -0.023138 6 H -0.035781 0.026106 0.418701 -0.030724 -0.023138 0.527907 7 C 0.059586 0.036233 0.087278 -0.008018 0.021263 -0.025829 8 C 0.015266 -0.023917 -0.112732 -0.001416 0.004590 -0.006352 9 H 0.000189 -0.000164 0.008827 0.000412 -0.000037 0.000136 10 H 0.000928 -0.001914 -0.005509 0.004471 0.000033 -0.002012 11 H -0.009366 0.012137 -0.003669 -0.003009 -0.000031 0.003266 12 H -0.003882 -0.000373 -0.000275 -0.000121 -0.000107 -0.000375 13 H -0.063109 0.516210 -0.045524 -0.005025 -0.004833 0.005157 14 H 0.422207 -0.045539 0.008045 -0.000332 0.000203 -0.000157 15 H 0.375348 0.053677 -0.013056 -0.000239 -0.000586 0.001814 16 H 0.419529 -0.041934 -0.014717 0.000232 0.003425 -0.000679 7 8 9 10 11 12 1 C 0.059586 0.015266 0.000189 0.000928 -0.009366 -0.003882 2 C 0.036233 -0.023917 -0.000164 -0.001914 0.012137 -0.000373 3 C 0.087278 -0.112732 0.008827 -0.005509 -0.003669 -0.000275 4 H -0.008018 -0.001416 0.000412 0.004471 -0.003009 -0.000121 5 H 0.021263 0.004590 -0.000037 0.000033 -0.000031 -0.000107 6 H -0.025829 -0.006352 0.000136 -0.002012 0.003266 -0.000375 7 C 5.092494 0.249798 -0.015905 -0.029257 -0.021175 0.369046 8 C 0.249798 5.202040 0.385453 0.396469 0.384264 -0.020762 9 H -0.015905 0.385453 0.468893 -0.018195 -0.017873 -0.005002 10 H -0.029257 0.396469 -0.018195 0.449265 -0.012251 0.002815 11 H -0.021175 0.384264 -0.017873 -0.012251 0.451882 0.002297 12 H 0.369046 -0.020762 -0.005002 0.002815 0.002297 0.449169 13 H -0.062293 -0.001334 -0.000065 -0.001308 0.000286 -0.002885 14 H -0.016134 0.006963 -0.000011 0.000001 0.000035 0.002838 15 H -0.024722 -0.010718 -0.000036 -0.000043 0.000056 -0.000535 16 H 0.016359 0.000410 0.000011 -0.000012 0.000021 -0.000193 13 14 15 16 1 C -0.063109 0.422207 0.375348 0.419529 2 C 0.516210 -0.045539 0.053677 -0.041934 3 C -0.045524 0.008045 -0.013056 -0.014717 4 H -0.005025 -0.000332 -0.000239 0.000232 5 H -0.004833 0.000203 -0.000586 0.003425 6 H 0.005157 -0.000157 0.001814 -0.000679 7 C -0.062293 -0.016134 -0.024722 0.016359 8 C -0.001334 0.006963 -0.010718 0.000410 9 H -0.000065 -0.000011 -0.000036 0.000011 10 H -0.001308 0.000001 -0.000043 -0.000012 11 H 0.000286 0.000035 0.000056 0.000021 12 H -0.002885 0.002838 -0.000535 -0.000193 13 H 0.496457 -0.005873 0.004631 -0.006183 14 H -0.005873 0.512141 -0.027863 -0.016448 15 H 0.004631 -0.027863 0.502554 -0.022575 16 H -0.006183 -0.016448 -0.022575 0.483710 Mulliken charges: 1 1 C -0.403864 2 C 0.081660 3 C -0.433240 4 H 0.133159 5 H 0.168748 6 H 0.141963 7 C 0.271276 8 C -0.468021 9 H 0.193369 10 H 0.216521 11 H 0.213130 12 H 0.208345 13 H 0.175692 14 H 0.159924 15 H 0.162295 16 H 0.179045 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097400 2 C 0.257352 3 C 0.010629 7 C 0.479621 8 C 0.154998 Electronic spatial extent (au): = 506.9843 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0531 Y= -1.5732 Z= -0.5799 Tot= 2.6507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3821 YY= -25.9835 ZZ= -28.5273 XY= -1.2772 XZ= 0.5531 YZ= 0.5974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2489 YY= -1.3525 ZZ= -3.8963 XY= -1.2772 XZ= 0.5531 YZ= 0.5974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9281 YYY= -6.0535 ZZZ= -0.1860 XYY= 2.4163 XXY= -1.1981 XXZ= 0.6705 XZZ= 1.5205 YZZ= -0.0618 YYZ= -2.5340 XYZ= 0.5862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.0430 YYYY= -182.1060 ZZZZ= -68.5723 XXXY= -5.8360 XXXZ= 2.7692 YYYX= -6.2086 YYYZ= 3.1125 ZZZX= 4.0690 ZZZY= 1.5509 XXYY= -87.2393 XXZZ= -74.2404 YYZZ= -45.5069 XXYZ= -2.2132 YYXZ= -1.3360 ZZXY= 1.4020 N-N= 1.834588790148D+02 E-N=-8.134102645931D+02 KE= 1.957350946361D+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 -0.016319725 0.005627939 -0.006782020 2 6 0.013619175 0.044443169 0.020155845 3 6 -0.009811800 -0.006319409 0.002776893 4 1 0.006619607 -0.002425787 -0.000106399 5 1 0.001091118 0.001426185 0.001567760 6 1 0.004106150 -0.002532597 0.000057533 7 6 0.045076054 -0.017830163 0.017870759 8 6 -0.048157959 -0.010744154 -0.030041983 9 1 0.002097917 0.000271057 0.000646864 10 1 0.005471797 -0.004941529 0.000881179 11 1 0.006554305 -0.002500202 -0.000653068 12 1 -0.000213068 0.000244909 -0.000849293 13 1 -0.011540062 -0.002402554 0.001345409 14 1 0.001127420 -0.000912611 -0.006086303 15 1 0.000394906 -0.001574035 -0.002943559 16 1 -0.000115834 0.000169782 0.002160386 ------------------------------------------------------------------- Cartesian Forces: Max 0.048157959 RMS 0.014028400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045295779 RMS 0.009182408 Search for a local minimum. Step number 1 out of a maximum of 82 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 --- 0.04267 0.04635 0.05443 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.17421 0.22000 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=-2.70652292D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.11836716 RMS(Int)= 0.00523251 Iteration 2 RMS(Cart)= 0.00750758 RMS(Int)= 0.00139464 Iteration 3 RMS(Cart)= 0.00001785 RMS(Int)= 0.00139457 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01365 0.00000 0.04272 0.04272 2.95290 R2 2.05980 0.00097 0.00000 0.00252 0.00252 2.06232 R3 2.05980 -0.00012 0.00000 -0.00031 -0.00031 2.05949 R4 2.05980 -0.00091 0.00000 -0.00238 -0.00238 2.05742 R5 2.91018 0.00332 0.00000 0.01040 0.01040 2.92058 R6 2.91018 -0.03814 0.00000 -0.11935 -0.11935 2.79083 R7 2.05980 0.00785 0.00000 0.02044 0.02044 2.08025 R8 2.05980 -0.00011 0.00000 -0.00028 -0.00028 2.05952 R9 2.05980 -0.00117 0.00000 -0.00305 -0.00305 2.05675 R10 2.05980 -0.00015 0.00000 -0.00039 -0.00039 2.05941 R11 2.91018 -0.04530 0.00000 -0.14174 -0.14174 2.76844 R12 2.05980 0.00049 0.00000 0.00127 0.00127 2.06107 R13 2.05980 -0.00093 0.00000 -0.00242 -0.00242 2.05738 R14 2.05980 0.00457 0.00000 0.01189 0.01189 2.07169 R15 2.05980 0.00476 0.00000 0.01240 0.01240 2.07220 A1 1.91063 0.00925 0.00000 0.05264 0.05222 1.96285 A2 1.91063 0.00394 0.00000 0.02206 0.02141 1.93204 A3 1.91063 -0.00566 0.00000 -0.03539 -0.03504 1.87560 A4 1.91063 -0.00431 0.00000 -0.01090 -0.01217 1.89847 A5 1.91063 -0.00237 0.00000 -0.01536 -0.01481 1.89582 A6 1.91063 -0.00084 0.00000 -0.01306 -0.01293 1.89770 A7 1.91063 0.00405 0.00000 0.04935 0.04897 1.95961 A8 1.91063 -0.01152 0.00000 -0.04663 -0.05337 1.85726 A9 1.91063 0.00062 0.00000 -0.03695 -0.04021 1.87043 A10 1.91063 0.01584 0.00000 0.11315 0.11379 2.02442 A11 1.91063 -0.00365 0.00000 -0.00423 -0.00135 1.90928 A12 1.91063 -0.00534 0.00000 -0.07469 -0.07762 1.83301 A13 1.91063 0.00889 0.00000 0.05047 0.04978 1.96041 A14 1.91063 -0.00024 0.00000 -0.00752 -0.00738 1.90325 A15 1.91063 0.00459 0.00000 0.02624 0.02553 1.93616 A16 1.91063 -0.00521 0.00000 -0.03172 -0.03159 1.87905 A17 1.91063 -0.00428 0.00000 -0.00980 -0.01119 1.89945 A18 1.91063 -0.00375 0.00000 -0.02766 -0.02752 1.88311 A19 2.09440 0.02384 0.00000 0.09430 0.09420 2.18859 A20 2.09440 -0.01219 0.00000 -0.04856 -0.04866 2.04574 A21 2.09440 -0.01165 0.00000 -0.04574 -0.04584 2.04856 A22 1.91063 0.00557 0.00000 0.03953 0.03944 1.95007 A23 1.91063 -0.00377 0.00000 -0.02489 -0.02535 1.88529 A24 1.91063 -0.00197 0.00000 -0.01553 -0.01607 1.89456 A25 1.91063 0.00195 0.00000 0.02065 0.02065 1.93128 A26 1.91063 0.00104 0.00000 0.01587 0.01570 1.92633 A27 1.91063 -0.00282 0.00000 -0.03562 -0.03662 1.87402 D1 3.14159 -0.00659 0.00000 -0.05784 -0.05755 3.08405 D2 -1.04720 0.00823 0.00000 0.08240 0.08044 -0.96676 D3 1.04720 -0.00499 0.00000 -0.06025 -0.06002 0.98718 D4 -1.04720 -0.00380 0.00000 -0.02544 -0.02430 -1.07150 D5 1.04720 0.01102 0.00000 0.11481 0.11368 1.16088 D6 3.14159 -0.00219 0.00000 -0.02785 -0.02677 3.11482 D7 1.04720 -0.00588 0.00000 -0.04959 -0.04871 0.99849 D8 3.14159 0.00894 0.00000 0.09065 0.08928 -3.05231 D9 -1.04720 -0.00428 0.00000 -0.05200 -0.05118 -1.09837 D10 3.14159 0.00034 0.00000 0.03420 0.03672 -3.10487 D11 -1.04720 -0.00075 0.00000 0.02164 0.02377 -1.02343 D12 1.04720 -0.00268 0.00000 -0.00077 0.00096 1.04815 D13 1.04720 0.00227 0.00000 -0.00820 -0.00945 1.03775 D14 3.14159 0.00119 0.00000 -0.02076 -0.02240 3.11919 D15 -1.04720 -0.00075 0.00000 -0.04318 -0.04521 -1.09241 D16 -1.04720 0.00134 0.00000 0.01658 0.01649 -1.03071 D17 1.04720 0.00026 0.00000 0.00402 0.00354 1.05074 D18 3.14159 -0.00167 0.00000 -0.01840 -0.01927 3.12232 D19 -2.15829 -0.00490 0.00000 -0.04607 -0.04377 -2.20206 D20 0.98330 -0.00571 0.00000 -0.07305 -0.07073 0.91256 D21 -0.06390 0.00271 0.00000 0.05511 0.05538 -0.00852 D22 3.07769 0.00190 0.00000 0.02812 0.02841 3.10611 D23 2.03050 0.00467 0.00000 0.07347 0.07087 2.10137 D24 -1.11110 0.00386 0.00000 0.04649 0.04390 -1.06719 D25 3.14159 -0.00037 0.00000 -0.01231 -0.01225 3.12934 D26 -1.04720 0.00311 0.00000 0.02194 0.02151 -1.02569 D27 1.04720 -0.00385 0.00000 -0.04644 -0.04609 1.00111 D28 0.00000 0.00044 0.00000 0.01468 0.01475 0.01475 D29 2.09440 0.00393 0.00000 0.04893 0.04852 2.14291 D30 -2.09440 -0.00304 0.00000 -0.01945 -0.01908 -2.11348 Item Value Threshold Converged? Maximum Force 0.045296 0.000450 NO RMS Force 0.009182 0.000300 NO Maximum Displacement 0.338755 0.001800 NO RMS Displacement 0.118013 0.001200 NO Predicted change in Energy=-1.551968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037230 0.073399 0.027854 2 6 0 0.075044 0.052774 1.586284 3 6 0 1.537434 -0.086335 2.066537 4 1 0 1.613395 -0.137668 3.152527 5 1 0 1.958191 -1.005101 1.662295 6 1 0 2.145018 0.745302 1.710350 7 6 0 -0.655847 1.240169 2.073074 8 6 0 -0.110030 2.265678 2.965612 9 1 0 -0.837605 3.048715 3.172491 10 1 0 0.204265 1.774757 3.894089 11 1 0 0.787075 2.691426 2.500437 12 1 0 -1.678512 1.376093 1.719167 13 1 0 -0.510309 -0.808635 1.942849 14 1 0 -1.072480 0.113639 -0.315134 15 1 0 0.502732 0.924814 -0.386004 16 1 0 0.417047 -0.843257 -0.344614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562605 0.000000 3 C 2.580951 1.545503 0.000000 4 H 3.540154 2.203613 1.089853 0.000000 5 H 2.795758 2.161277 1.088384 1.758441 0.000000 6 H 2.836274 2.186271 1.089792 1.772607 1.761001 7 C 2.434536 1.476845 2.563227 2.865852 3.470327 8 C 3.666308 2.614143 3.009059 2.963310 4.083402 9 H 4.402483 3.510647 4.085643 4.020054 5.150786 10 H 4.230924 2.882341 2.929325 2.488560 3.973005 11 H 3.694213 2.881865 2.909856 3.018575 3.967153 12 H 2.692835 2.200861 3.549883 3.896491 4.347289 13 H 2.160785 1.100819 2.174917 2.534489 2.492147 14 H 1.091331 2.221690 3.538926 4.393376 3.787713 15 H 1.089837 2.198474 2.847453 3.857932 3.168353 16 H 1.088741 2.155970 2.764390 3.762859 2.535548 6 7 8 9 10 6 H 0.000000 7 C 2.867282 0.000000 8 C 2.995409 1.464995 0.000000 9 H 4.042229 2.124287 1.088720 0.000000 10 H 3.097582 2.083669 1.096292 1.796988 0.000000 11 H 2.501129 2.090648 1.096561 1.794129 1.766979 12 H 3.875223 1.090673 2.192058 2.370008 2.904147 13 H 3.085374 2.058090 3.264608 4.061809 3.315398 14 H 3.854073 2.673235 4.039910 4.564358 4.701803 15 H 2.669088 2.736570 3.661519 4.355496 4.373864 16 H 3.119661 3.367043 4.571749 5.393666 4.986570 11 12 13 14 15 11 H 0.000000 12 H 2.901654 0.000000 13 H 3.774192 2.487522 0.000000 14 H 4.246218 2.469705 2.503021 0.000000 15 H 3.396072 3.064836 3.074842 1.773223 0.000000 16 H 4.552496 3.684572 2.468537 1.770652 1.770630 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 -1.583427 -0.876724 0.307165 2 6 0 -0.532530 0.011588 -0.433274 3 6 0 -0.570693 1.482204 0.040447 4 1 0 0.136495 2.110086 -0.501243 5 1 0 -1.567479 1.884579 -0.130115 6 1 0 -0.358882 1.553309 1.107090 7 6 0 0.766259 -0.678340 -0.298296 8 6 0 1.994336 -0.079528 0.230344 9 1 0 2.817742 -0.791703 0.241299 10 1 0 2.242626 0.789136 -0.390647 11 1 0 1.794694 0.288759 1.243732 12 1 0 0.807080 -1.727125 -0.594862 13 1 0 -0.768873 -0.032661 -1.507511 14 1 0 -1.598780 -1.902449 -0.065201 15 1 0 -1.385344 -0.895495 1.378685 16 1 0 -2.562947 -0.431634 0.140456 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8648831 3.7033471 2.7441736 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 183.8197802664 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= 1.77D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998987 -0.022258 0.001365 -0.039084 Ang= -5.16 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) = -196.902248786 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0054 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 -0.005270932 -0.000298588 -0.005061112 2 6 0.008321687 0.021438815 0.012102647 3 6 -0.009613839 -0.000234541 -0.001509057 4 1 -0.000155128 0.000083964 0.000754199 5 1 0.000415114 -0.000404417 -0.000210872 6 1 0.001181968 0.000646899 -0.000419502 7 6 0.015493028 -0.009300198 0.003237965 8 6 -0.019210174 -0.004415487 -0.011868343 9 1 0.002413918 0.000434950 0.001286266 10 1 0.005651429 -0.000497448 0.001644001 11 1 0.005480794 -0.000933988 0.002038766 12 1 -0.000522230 -0.002978489 -0.000638008 13 1 -0.005913939 -0.001915966 -0.001997735 14 1 0.000603747 -0.000770182 0.000104927 15 1 0.000758754 -0.000308995 0.000390005 16 1 0.000365803 -0.000546330 0.000145851 ------------------------------------------------------------------- Cartesian Forces: Max 0.021438815 RMS 0.006166140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020248872 RMS 0.003316288 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.66D-02 DEPred=-1.55D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D-01 1.1995D+00 Trust test= 1.07D+00 RLast= 4.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.03647 0.04413 0.05302 0.05368 0.05666 Eigenvalues --- 0.05825 0.05857 0.06949 0.07238 0.15394 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16218 0.17746 Eigenvalues --- 0.18545 0.21280 0.24008 0.28519 0.28519 Eigenvalues --- 0.30900 0.34704 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34950 RFO step: Lambda=-3.91725680D-03 EMin= 2.36082770D-03 Quartic linear search produced a step of 0.32191. Iteration 1 RMS(Cart)= 0.06969898 RMS(Int)= 0.00334506 Iteration 2 RMS(Cart)= 0.00327886 RMS(Int)= 0.00071589 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00071586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95290 0.00464 0.01375 0.01160 0.02535 2.97825 R2 2.06232 -0.00063 0.00081 -0.00291 -0.00210 2.06022 R3 2.05949 -0.00001 -0.00010 0.00002 -0.00008 2.05941 R4 2.05742 0.00056 -0.00077 0.00262 0.00185 2.05927 R5 2.92058 -0.00818 0.00335 -0.03955 -0.03621 2.88437 R6 2.79083 -0.02025 -0.03842 -0.06562 -0.10403 2.68680 R7 2.08025 0.00400 0.00658 0.01052 0.01710 2.09734 R8 2.05952 0.00074 -0.00009 0.00281 0.00272 2.06225 R9 2.05675 0.00058 -0.00098 0.00284 0.00186 2.05860 R10 2.05941 0.00129 -0.00013 0.00490 0.00477 2.06418 R11 2.76844 -0.01010 -0.04563 -0.01438 -0.06001 2.70843 R12 2.06107 0.00032 0.00041 0.00094 0.00135 2.06242 R13 2.05738 -0.00106 -0.00078 -0.00343 -0.00421 2.05317 R14 2.07169 0.00324 0.00383 0.00953 0.01335 2.08504 R15 2.07220 0.00326 0.00399 0.00950 0.01349 2.08569 A1 1.96285 0.00049 0.01681 -0.00771 0.00896 1.97182 A2 1.93204 -0.00056 0.00689 -0.00931 -0.00267 1.92938 A3 1.87560 -0.00068 -0.01128 0.00141 -0.00976 1.86584 A4 1.89847 0.00059 -0.00392 0.01155 0.00720 1.90567 A5 1.89582 -0.00004 -0.00477 0.00233 -0.00224 1.89358 A6 1.89770 0.00019 -0.00416 0.00201 -0.00216 1.89554 A7 1.95961 0.00195 0.01576 0.01457 0.02991 1.98952 A8 1.85726 0.00007 -0.01718 0.01587 -0.00460 1.85266 A9 1.87043 -0.00266 -0.01294 -0.03541 -0.04993 1.82050 A10 2.02442 -0.00000 0.03663 -0.01294 0.02351 2.04794 A11 1.90928 0.00138 -0.00043 0.02287 0.02415 1.93343 A12 1.83301 -0.00122 -0.02499 -0.00935 -0.03603 1.79698 A13 1.96041 -0.00047 0.01602 -0.01707 -0.00126 1.95915 A14 1.90325 0.00018 -0.00238 0.00474 0.00241 1.90566 A15 1.93616 0.00075 0.00822 -0.00077 0.00721 1.94338 A16 1.87905 0.00008 -0.01017 0.00920 -0.00091 1.87813 A17 1.89945 -0.00011 -0.00360 -0.00007 -0.00411 1.89534 A18 1.88311 -0.00046 -0.00886 0.00511 -0.00372 1.87939 A19 2.18859 0.00216 0.03032 -0.00895 0.02109 2.20969 A20 2.04574 -0.00397 -0.01566 -0.01782 -0.03376 2.01197 A21 2.04856 0.00181 -0.01476 0.02791 0.01286 2.06142 A22 1.95007 0.00454 0.01270 0.04014 0.05194 2.00202 A23 1.88529 0.00105 -0.00816 0.00830 -0.00066 1.88462 A24 1.89456 0.00077 -0.00517 0.00376 -0.00220 1.89236 A25 1.93128 -0.00076 0.00665 0.00218 0.00801 1.93929 A26 1.92633 -0.00068 0.00505 0.00377 0.00801 1.93434 A27 1.87402 -0.00524 -0.01179 -0.06208 -0.07461 1.79941 D1 3.08405 -0.00040 -0.01852 -0.00235 -0.02092 3.06313 D2 -0.96676 0.00100 0.02589 0.00301 0.02797 -0.93879 D3 0.98718 -0.00153 -0.01932 -0.01610 -0.03493 0.95225 D4 -1.07150 0.00030 -0.00782 0.00042 -0.00718 -1.07868 D5 1.16088 0.00171 0.03659 0.00577 0.04170 1.20258 D6 3.11482 -0.00082 -0.00862 -0.01334 -0.02120 3.09362 D7 0.99849 -0.00020 -0.01568 -0.00155 -0.01706 0.98143 D8 -3.05231 0.00121 0.02874 0.00380 0.03183 -3.02049 D9 -1.09837 -0.00132 -0.01647 -0.01531 -0.03107 -1.12945 D10 -3.10487 0.00096 0.01182 -0.00060 0.01221 -3.09266 D11 -1.02343 0.00089 0.00765 0.00337 0.01188 -1.01155 D12 1.04815 0.00089 0.00031 0.01214 0.01320 1.06135 D13 1.03775 -0.00078 -0.00304 -0.02425 -0.02794 1.00981 D14 3.11919 -0.00085 -0.00721 -0.02029 -0.02827 3.09092 D15 -1.09241 -0.00084 -0.01455 -0.01151 -0.02696 -1.11937 D16 -1.03071 -0.00023 0.00531 -0.02058 -0.01524 -1.04595 D17 1.05074 -0.00030 0.00114 -0.01661 -0.01557 1.03516 D18 3.12232 -0.00030 -0.00620 -0.00784 -0.01426 3.10806 D19 -2.20206 -0.00136 -0.01409 0.07861 0.06578 -2.13628 D20 0.91256 -0.00130 -0.02277 0.13092 0.10890 1.02146 D21 -0.00852 0.00127 0.01783 0.10152 0.11973 0.11122 D22 3.10611 0.00133 0.00915 0.15383 0.16284 -3.01423 D23 2.10137 0.00213 0.02281 0.11584 0.13778 2.23914 D24 -1.06719 0.00219 0.01413 0.16815 0.18089 -0.88631 D25 3.12934 -0.00004 -0.00394 0.01974 0.01605 -3.13780 D26 -1.02569 0.00259 0.00692 0.05340 0.06057 -0.96512 D27 1.00111 -0.00263 -0.01484 -0.01339 -0.02797 0.97314 D28 0.01475 -0.00002 0.00475 -0.03201 -0.02751 -0.01276 D29 2.14291 0.00261 0.01562 0.00165 0.01701 2.15992 D30 -2.11348 -0.00261 -0.00614 -0.06514 -0.07152 -2.18500 Item Value Threshold Converged? Maximum Force 0.020249 0.000450 NO RMS Force 0.003316 0.000300 NO Maximum Displacement 0.275675 0.001800 NO RMS Displacement 0.070207 0.001200 NO Predicted change in Energy=-3.377773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034870 0.120883 0.030187 2 6 0 0.092620 0.079730 1.600505 3 6 0 1.522859 -0.099431 2.102544 4 1 0 1.572842 -0.173121 3.190200 5 1 0 1.934184 -1.020208 1.690598 6 1 0 2.163776 0.723953 1.779395 7 6 0 -0.634051 1.201307 2.085798 8 6 0 -0.123772 2.260858 2.905028 9 1 0 -0.852459 3.022555 3.168273 10 1 0 0.322495 1.809043 3.807307 11 1 0 0.745511 2.709340 2.393792 12 1 0 -1.688437 1.230212 1.805514 13 1 0 -0.541872 -0.778544 1.904785 14 1 0 -1.068898 0.170820 -0.311674 15 1 0 0.518041 0.967439 -0.376363 16 1 0 0.410217 -0.799065 -0.348075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576022 0.000000 3 C 2.601868 1.526343 0.000000 4 H 3.557647 2.186806 1.091295 0.000000 5 H 2.817131 2.146937 1.089365 1.759809 0.000000 6 H 2.873580 2.176398 1.092319 1.773221 1.761446 7 C 2.398305 1.421793 2.518821 2.824736 3.418646 8 C 3.584983 2.550672 2.987698 2.980617 4.058992 9 H 4.351521 3.465731 4.065060 4.011847 5.127654 10 H 4.152617 2.813066 2.826546 2.423460 3.883639 11 H 3.591062 2.823193 2.928872 3.102793 3.977053 12 H 2.667710 2.130212 3.488352 3.810858 4.266260 13 H 2.140126 1.109866 2.182525 2.547713 2.497024 14 H 1.090219 2.239163 3.552279 4.400023 3.800808 15 H 1.089794 2.208397 2.879731 3.890226 3.198207 16 H 1.089720 2.161044 2.780826 3.776624 2.554910 6 7 8 9 10 6 H 0.000000 7 C 2.854747 0.000000 8 C 2.976911 1.433238 0.000000 9 H 4.038592 2.129883 1.086492 0.000000 10 H 2.946211 2.061047 1.103358 1.805961 0.000000 11 H 2.516092 2.066934 1.103699 1.803173 1.728440 12 H 3.885424 1.091387 2.172405 2.401763 2.895871 13 H 3.097378 1.990245 3.226959 4.017614 3.326008 14 H 3.889563 2.645537 3.950784 4.504361 4.646047 15 H 2.723054 2.728415 3.585022 4.320442 4.271959 16 H 3.149711 3.318994 4.497883 5.344514 4.906844 11 12 13 14 15 11 H 0.000000 12 H 2.908263 0.000000 13 H 3.749909 2.315075 0.000000 14 H 4.129856 2.447166 2.468145 0.000000 15 H 3.280201 3.114190 3.061946 1.776841 0.000000 16 H 4.465329 3.627707 2.445868 1.769119 1.770018 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 -1.547219 -0.901956 0.317365 2 6 0 -0.508948 0.030951 -0.414429 3 6 0 -0.559815 1.488679 0.035201 4 1 0 0.135414 2.117839 -0.523135 5 1 0 -1.563220 1.879416 -0.129782 6 1 0 -0.337570 1.584221 1.100395 7 6 0 0.745310 -0.633775 -0.333985 8 6 0 1.950268 -0.118008 0.245870 9 1 0 2.801303 -0.791825 0.199225 10 1 0 2.178350 0.844720 -0.242528 11 1 0 1.738080 0.174634 1.288698 12 1 0 0.773766 -1.630550 -0.777556 13 1 0 -0.769713 -0.058800 -1.489486 14 1 0 -1.550914 -1.920907 -0.070324 15 1 0 -1.349925 -0.927144 1.388855 16 1 0 -2.533149 -0.466947 0.155501 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8063828 3.8398426 2.8234904 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 185.5812344669 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= 1.65D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 -0.008736 -0.000348 -0.000687 Ang= -1.01 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) = -196.904743950 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0047 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 -0.000323193 -0.001296573 -0.006158552 2 6 0.008290317 -0.006470180 0.004830802 3 6 -0.000594862 -0.001049434 -0.003644214 4 1 -0.000639436 0.000179022 0.000039934 5 1 0.000940475 0.000131225 0.000219117 6 1 0.000546090 -0.000426472 0.000080873 7 6 -0.011976443 0.001811095 0.002104406 8 6 0.000316967 0.006066839 0.002242992 9 1 0.000522886 -0.000103608 -0.000005262 10 1 0.001362056 0.001052164 -0.000052057 11 1 0.001285253 -0.000046677 0.001501953 12 1 0.000133965 0.001121597 -0.000961347 13 1 -0.000164986 -0.000800765 -0.003034761 14 1 0.000104974 -0.000091079 0.001058418 15 1 0.000157100 0.000124609 0.000913716 16 1 0.000038835 -0.000201764 0.000863983 ------------------------------------------------------------------- Cartesian Forces: Max 0.011976443 RMS 0.002906098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013728164 RMS 0.002100421 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.50D-03 DEPred=-3.38D-03 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 8.4853D-01 1.2128D+00 Trust test= 7.39D-01 RLast= 4.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00237 0.00237 0.00283 Eigenvalues --- 0.03231 0.04214 0.05236 0.05337 0.05522 Eigenvalues --- 0.05645 0.05899 0.06399 0.07209 0.15172 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16133 0.16285 0.18026 Eigenvalues --- 0.19133 0.22375 0.26920 0.28519 0.30606 Eigenvalues --- 0.34308 0.34745 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34884 0.35437 RFO step: Lambda=-1.47435782D-03 EMin= 2.28944467D-03 Quartic linear search produced a step of -0.17319. Iteration 1 RMS(Cart)= 0.05584936 RMS(Int)= 0.00230459 Iteration 2 RMS(Cart)= 0.00323306 RMS(Int)= 0.00115511 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00115510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97825 0.00327 -0.00439 0.01615 0.01176 2.99001 R2 2.06022 -0.00043 0.00036 -0.00177 -0.00140 2.05881 R3 2.05941 -0.00016 0.00001 -0.00040 -0.00039 2.05903 R4 2.05927 -0.00011 -0.00032 0.00040 0.00008 2.05935 R5 2.88437 -0.00072 0.00627 -0.01397 -0.00770 2.87667 R6 2.68680 0.01373 0.01802 0.00928 0.02730 2.71410 R7 2.09734 -0.00012 -0.00296 0.00455 0.00159 2.09893 R8 2.06225 -0.00000 -0.00047 0.00088 0.00041 2.06265 R9 2.05860 0.00016 -0.00032 0.00107 0.00075 2.05935 R10 2.06418 -0.00003 -0.00083 0.00148 0.00065 2.06484 R11 2.70843 0.00851 0.01039 0.00924 0.01963 2.72806 R12 2.06242 0.00015 -0.00023 0.00073 0.00050 2.06292 R13 2.05317 -0.00043 0.00073 -0.00226 -0.00154 2.05164 R14 2.08504 0.00008 -0.00231 0.00408 0.00177 2.08681 R15 2.08569 0.00030 -0.00234 0.00463 0.00229 2.08798 A1 1.97182 -0.00101 -0.00155 -0.00344 -0.00500 1.96681 A2 1.92938 -0.00089 0.00046 -0.00543 -0.00497 1.92440 A3 1.86584 -0.00088 0.00169 -0.00712 -0.00545 1.86039 A4 1.90567 0.00105 -0.00125 0.00852 0.00727 1.91293 A5 1.89358 0.00089 0.00039 0.00341 0.00378 1.89736 A6 1.89554 0.00091 0.00037 0.00420 0.00457 1.90011 A7 1.98952 -0.00178 -0.00518 -0.00089 -0.00615 1.98337 A8 1.85266 0.00023 0.00080 0.00443 0.00543 1.85810 A9 1.82050 -0.00097 0.00865 -0.04111 -0.03238 1.78812 A10 2.04794 0.00176 -0.00407 0.02084 0.01676 2.06470 A11 1.93343 0.00069 -0.00418 0.01174 0.00710 1.94053 A12 1.79698 -0.00008 0.00624 -0.00253 0.00373 1.80072 A13 1.95915 -0.00134 0.00022 -0.00884 -0.00861 1.95054 A14 1.90566 0.00139 -0.00042 0.00828 0.00786 1.91352 A15 1.94338 0.00089 -0.00125 0.00634 0.00508 1.94845 A16 1.87813 -0.00006 0.00016 -0.00007 0.00011 1.87824 A17 1.89534 0.00008 0.00071 -0.00128 -0.00056 1.89478 A18 1.87939 -0.00098 0.00064 -0.00455 -0.00393 1.87546 A19 2.20969 0.00005 -0.00365 0.00491 -0.00434 2.20535 A20 2.01197 0.00046 0.00585 -0.00625 -0.00603 2.00594 A21 2.06142 -0.00049 -0.00223 0.00395 -0.00396 2.05746 A22 2.00202 0.00011 -0.00900 0.01862 0.00968 2.01170 A23 1.88462 0.00143 0.00011 0.00648 0.00666 1.89129 A24 1.89236 0.00144 0.00038 0.00612 0.00656 1.89892 A25 1.93929 -0.00052 -0.00139 0.00108 -0.00025 1.93904 A26 1.93434 -0.00046 -0.00139 0.00202 0.00068 1.93502 A27 1.79941 -0.00217 0.01292 -0.04030 -0.02730 1.77211 D1 3.06313 -0.00067 0.00362 -0.01675 -0.01299 3.05014 D2 -0.93879 0.00051 -0.00484 0.01410 0.00930 -0.92949 D3 0.95225 0.00013 0.00605 -0.00310 0.00279 0.95504 D4 -1.07868 -0.00069 0.00124 -0.01218 -0.01080 -1.08948 D5 1.20258 0.00050 -0.00722 0.01868 0.01149 1.21407 D6 3.09362 0.00011 0.00367 0.00148 0.00498 3.09860 D7 0.98143 -0.00060 0.00295 -0.01427 -0.01119 0.97024 D8 -3.02049 0.00058 -0.00551 0.01658 0.01110 -3.00938 D9 -1.12945 0.00020 0.00538 -0.00061 0.00459 -1.12486 D10 -3.09266 0.00061 -0.00212 0.00741 0.00530 -3.08736 D11 -1.01155 0.00061 -0.00206 0.00727 0.00520 -1.00635 D12 1.06135 0.00083 -0.00229 0.01080 0.00853 1.06988 D13 1.00981 0.00037 0.00484 -0.01699 -0.01207 0.99774 D14 3.09092 0.00037 0.00490 -0.01713 -0.01217 3.07875 D15 -1.11937 0.00058 0.00467 -0.01360 -0.00884 -1.12821 D16 -1.04595 -0.00130 0.00264 -0.03746 -0.03491 -1.08085 D17 1.03516 -0.00131 0.00270 -0.03760 -0.03500 1.00016 D18 3.10806 -0.00109 0.00247 -0.03407 -0.03168 3.07638 D19 -2.13628 0.00043 -0.01139 0.15971 0.14799 -1.98828 D20 1.02146 -0.00055 -0.01886 -0.03628 -0.05499 0.96647 D21 0.11122 -0.00042 -0.02074 0.17886 0.15793 0.26914 D22 -3.01423 -0.00140 -0.02820 -0.01714 -0.04505 -3.05929 D23 2.23914 0.00145 -0.02386 0.20426 0.18020 2.41935 D24 -0.88631 0.00047 -0.03133 0.00826 -0.02278 -0.90909 D25 -3.13780 -0.00061 -0.00278 -0.13184 -0.13456 3.01083 D26 -0.96512 -0.00009 -0.01049 -0.11214 -0.12257 -1.08769 D27 0.97314 -0.00123 0.00484 -0.15271 -0.14783 0.82531 D28 -0.01276 0.00040 0.00476 0.06901 0.07373 0.06097 D29 2.15992 0.00092 -0.00295 0.08870 0.08572 2.24564 D30 -2.18500 -0.00022 0.01239 0.04814 0.06046 -2.12455 Item Value Threshold Converged? Maximum Force 0.013728 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.202402 0.001800 NO RMS Displacement 0.056064 0.001200 NO Predicted change in Energy=-9.474419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031403 0.151531 0.046188 2 6 0 0.097420 0.056932 1.620340 3 6 0 1.527544 -0.135116 2.105276 4 1 0 1.574997 -0.250843 3.189595 5 1 0 1.947789 -1.036003 1.658759 6 1 0 2.166818 0.702673 1.816566 7 6 0 -0.662490 1.150984 2.157345 8 6 0 -0.136978 2.284468 2.880605 9 1 0 -0.854728 3.070173 3.095553 10 1 0 0.338488 1.916149 3.806748 11 1 0 0.732943 2.685865 2.330201 12 1 0 -1.704366 1.190215 1.833837 13 1 0 -0.529660 -0.828164 1.859183 14 1 0 -1.067115 0.197251 -0.288729 15 1 0 0.511598 1.020065 -0.325302 16 1 0 0.427329 -0.750409 -0.358348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582245 0.000000 3 C 2.598524 1.522268 0.000000 4 H 3.552947 2.177274 1.091509 0.000000 5 H 2.815639 2.149383 1.089761 1.760371 0.000000 6 H 2.875791 2.176670 1.092664 1.773317 1.759508 7 C 2.419537 1.436240 2.540278 2.834961 3.441664 8 C 3.548871 2.570044 3.037459 3.074758 4.106664 9 H 4.300577 3.487472 4.114578 4.116013 5.174859 10 H 4.170432 2.880136 2.918313 2.570153 3.989850 11 H 3.496253 2.796262 2.939373 3.173621 3.972277 12 H 2.659578 2.139239 3.503630 3.830007 4.280763 13 H 2.120145 1.110708 2.184712 2.555950 2.494218 14 H 1.089477 2.240620 3.545982 4.390932 3.795165 15 H 1.089589 2.210133 2.876508 3.885939 3.197899 16 H 1.089762 2.162371 2.767400 3.762261 2.542063 6 7 8 9 10 6 H 0.000000 7 C 2.884804 0.000000 8 C 2.990273 1.443626 0.000000 9 H 4.046061 2.144873 1.085680 0.000000 10 H 2.962454 2.075564 1.104294 1.805917 0.000000 11 H 2.500574 2.081579 1.104910 1.803928 1.711212 12 H 3.901802 1.091651 2.179408 2.418275 2.931315 13 H 3.101012 2.005884 3.299391 4.102599 3.475334 14 H 3.891792 2.656427 3.907213 4.444340 4.658676 15 H 2.725452 2.749392 3.506737 4.215690 4.231639 16 H 3.141262 3.336422 4.474343 5.307538 4.946357 11 12 13 14 15 11 H 0.000000 12 H 2.902382 0.000000 13 H 3.763566 2.335473 0.000000 14 H 4.036361 2.428446 2.440053 0.000000 15 H 3.142543 3.098600 3.045020 1.780645 0.000000 16 H 4.373749 3.621577 2.416468 1.770952 1.772787 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 -1.480940 -0.966446 0.340519 2 6 0 -0.518361 0.030843 -0.422602 3 6 0 -0.644972 1.475533 0.040151 4 1 0 -0.008502 2.144193 -0.542251 5 1 0 -1.674700 1.810476 -0.082549 6 1 0 -0.388690 1.584092 1.096772 7 6 0 0.783914 -0.574806 -0.415265 8 6 0 1.954453 -0.079071 0.268943 9 1 0 2.813075 -0.743428 0.258939 10 1 0 2.211322 0.908878 -0.152293 11 1 0 1.675421 0.187917 1.304165 12 1 0 0.825031 -1.582723 -0.832535 13 1 0 -0.844285 -0.082478 -1.478350 14 1 0 -1.444273 -1.977638 -0.063345 15 1 0 -1.237241 -0.987816 1.402291 16 1 0 -2.491724 -0.577790 0.218685 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6693401 3.8142055 2.8259951 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 184.9395376116 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= 1.91D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999780 -0.005837 -0.002709 -0.019954 Ang= -2.40 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) = -196.904355591 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.001015240 0.002456146 -0.003734067 2 6 -0.001872133 -0.008798050 0.011003619 3 6 0.000413606 0.000783153 -0.001016492 4 1 -0.000005139 0.000222637 0.000000971 5 1 0.000029623 0.000171994 0.000098356 6 1 0.000209151 -0.000247669 0.000118195 7 6 0.002459474 0.011849009 -0.018266181 8 6 0.000795841 -0.002325574 0.005179511 9 1 -0.000649470 -0.000862309 0.000457602 10 1 -0.000014246 0.001156058 0.000754141 11 1 -0.000504457 -0.001382803 -0.000379954 12 1 -0.001545736 -0.002625122 0.005423304 13 1 0.001905044 -0.000375644 -0.001650800 14 1 0.000044957 0.000073092 0.000169577 15 1 -0.000174907 0.000209552 0.000373712 16 1 -0.000076368 -0.000304470 0.001468507 ------------------------------------------------------------------- Cartesian Forces: Max 0.018266181 RMS 0.004060168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002538874 RMS 0.001160122 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 3.88D-04 DEPred=-9.47D-04 R=-4.10D-01 Trust test=-4.10D-01 RLast= 4.06D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00237 0.00258 0.01400 Eigenvalues --- 0.03296 0.03564 0.05274 0.05372 0.05566 Eigenvalues --- 0.05663 0.05954 0.06238 0.07166 0.14522 Eigenvalues --- 0.15402 0.15923 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16167 0.16339 0.18057 Eigenvalues --- 0.19834 0.21039 0.24024 0.27074 0.28533 Eigenvalues --- 0.30722 0.34560 0.34806 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34860 0.34885 RFO step: Lambda=-1.83532198D-03 EMin= 2.29197652D-03 Quartic linear search produced a step of -0.59573. Iteration 1 RMS(Cart)= 0.05498373 RMS(Int)= 0.00189376 Iteration 2 RMS(Cart)= 0.00280586 RMS(Int)= 0.00087133 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00087133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99001 0.00196 -0.00701 0.02129 0.01429 3.00430 R2 2.05881 -0.00009 0.00084 -0.00203 -0.00120 2.05761 R3 2.05903 -0.00005 0.00023 -0.00077 -0.00055 2.05848 R4 2.05935 -0.00032 -0.00005 -0.00086 -0.00091 2.05844 R5 2.87667 0.00023 0.00459 -0.00435 0.00024 2.87691 R6 2.71410 0.00158 -0.01626 0.07081 0.05454 2.76864 R7 2.09893 -0.00113 -0.00095 -0.00131 -0.00226 2.09667 R8 2.06265 -0.00002 -0.00024 0.00004 -0.00020 2.06245 R9 2.05935 -0.00017 -0.00045 0.00052 0.00008 2.05943 R10 2.06484 -0.00010 -0.00039 -0.00011 -0.00050 2.06433 R11 2.72806 0.00020 -0.01169 0.04221 0.03052 2.75857 R12 2.06292 -0.00023 -0.00030 0.00040 0.00010 2.06302 R13 2.05164 -0.00010 0.00091 -0.00210 -0.00119 2.05045 R14 2.08681 0.00024 -0.00105 0.00107 0.00001 2.08683 R15 2.08798 -0.00071 -0.00136 0.00087 -0.00050 2.08748 A1 1.96681 0.00016 0.00298 -0.00758 -0.00461 1.96220 A2 1.92440 -0.00015 0.00296 -0.00719 -0.00424 1.92017 A3 1.86039 -0.00203 0.00325 -0.01576 -0.01255 1.84784 A4 1.91293 0.00015 -0.00433 0.01184 0.00751 1.92044 A5 1.89736 0.00080 -0.00225 0.00794 0.00565 1.90301 A6 1.90011 0.00107 -0.00272 0.01094 0.00819 1.90830 A7 1.98337 0.00114 0.00366 -0.01846 -0.01471 1.96865 A8 1.85810 -0.00254 -0.00324 -0.00294 -0.00598 1.85211 A9 1.78812 -0.00012 0.01929 -0.04993 -0.03063 1.75748 A10 2.06470 0.00045 -0.00998 0.03048 0.02034 2.08504 A11 1.94053 -0.00057 -0.00423 0.01018 0.00538 1.94591 A12 1.80072 0.00158 -0.00222 0.02271 0.02019 1.82091 A13 1.95054 -0.00015 0.00513 -0.01272 -0.00759 1.94295 A14 1.91352 0.00010 -0.00468 0.01367 0.00898 1.92250 A15 1.94845 0.00044 -0.00302 0.01043 0.00739 1.95585 A16 1.87824 0.00004 -0.00006 -0.00158 -0.00164 1.87660 A17 1.89478 -0.00020 0.00034 -0.00135 -0.00100 1.89378 A18 1.87546 -0.00024 0.00234 -0.00886 -0.00654 1.86892 A19 2.20535 -0.00046 0.00258 0.00314 0.00153 2.20687 A20 2.00594 0.00102 0.00359 0.01225 0.01162 2.01756 A21 2.05746 0.00004 0.00236 0.00218 0.00036 2.05782 A22 2.01170 -0.00106 -0.00577 0.00462 -0.00110 2.01060 A23 1.89129 0.00218 -0.00397 0.01695 0.01300 1.90429 A24 1.89892 -0.00175 -0.00391 0.00717 0.00329 1.90221 A25 1.93904 -0.00083 0.00015 -0.00348 -0.00331 1.93574 A26 1.93502 0.00151 -0.00040 0.00390 0.00354 1.93856 A27 1.77211 0.00009 0.01626 -0.03335 -0.01709 1.75502 D1 3.05014 0.00003 0.00774 -0.01701 -0.00923 3.04091 D2 -0.92949 -0.00063 -0.00554 0.00697 0.00145 -0.92804 D3 0.95504 0.00022 -0.00166 0.01174 0.01005 0.96509 D4 -1.08948 0.00023 0.00644 -0.01234 -0.00588 -1.09536 D5 1.21407 -0.00043 -0.00685 0.01164 0.00480 1.21888 D6 3.09860 0.00041 -0.00296 0.01641 0.01340 3.11200 D7 0.97024 0.00026 0.00667 -0.01222 -0.00553 0.96471 D8 -3.00938 -0.00040 -0.00662 0.01176 0.00515 -3.00423 D9 -1.12486 0.00044 -0.00273 0.01653 0.01375 -1.11111 D10 -3.08736 -0.00087 -0.00316 0.00475 0.00156 -3.08580 D11 -1.00635 -0.00085 -0.00310 0.00371 0.00057 -1.00577 D12 1.06988 -0.00082 -0.00508 0.00812 0.00301 1.07289 D13 0.99774 0.00132 0.00719 -0.00118 0.00607 1.00381 D14 3.07875 0.00134 0.00725 -0.00221 0.00508 3.08383 D15 -1.12821 0.00137 0.00527 0.00219 0.00752 -1.12069 D16 -1.08085 -0.00068 0.02079 -0.06312 -0.04234 -1.12320 D17 1.00016 -0.00066 0.02085 -0.06415 -0.04333 0.95683 D18 3.07638 -0.00063 0.01887 -0.05975 -0.04088 3.03550 D19 -1.98828 -0.00207 -0.08816 -0.04111 -0.12956 -2.11784 D20 0.96647 0.00179 0.03276 0.07186 0.10489 1.07136 D21 0.26914 -0.00249 -0.09408 -0.04466 -0.13918 0.12996 D22 -3.05929 0.00138 0.02684 0.06831 0.09526 -2.96403 D23 2.41935 -0.00169 -0.10735 0.00592 -0.10154 2.31781 D24 -0.90909 0.00217 0.01357 0.11889 0.13291 -0.77618 D25 3.01083 0.00201 0.08016 0.02455 0.10438 3.11521 D26 -1.08769 0.00190 0.07302 0.03708 0.10977 -0.97792 D27 0.82531 0.00222 0.08807 0.01000 0.09777 0.92307 D28 0.06097 -0.00205 -0.04392 -0.09234 -0.13594 -0.07497 D29 2.24564 -0.00216 -0.05107 -0.07980 -0.13056 2.11509 D30 -2.12455 -0.00184 -0.03602 -0.10688 -0.14256 -2.26710 Item Value Threshold Converged? Maximum Force 0.002539 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.185799 0.001800 NO RMS Displacement 0.053537 0.001200 NO Predicted change in Energy=-1.346541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021390 0.113358 0.020718 2 6 0 0.103488 0.072098 1.605075 3 6 0 1.535591 -0.133923 2.078704 4 1 0 1.586294 -0.214626 3.165935 5 1 0 1.939815 -1.056235 1.662034 6 1 0 2.193856 0.677602 1.760194 7 6 0 -0.662680 1.217157 2.103423 8 6 0 -0.151583 2.312396 2.922064 9 1 0 -0.875723 3.082045 3.168240 10 1 0 0.307777 1.896589 3.836162 11 1 0 0.736509 2.745932 2.428522 12 1 0 -1.727815 1.212133 1.864086 13 1 0 -0.532387 -0.806528 1.838950 14 1 0 -1.056693 0.160019 -0.313270 15 1 0 0.537035 0.960611 -0.375389 16 1 0 0.426093 -0.812859 -0.337631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589806 0.000000 3 C 2.592420 1.522395 0.000000 4 H 3.547479 2.171913 1.091401 0.000000 5 H 2.812151 2.156032 1.089802 1.759262 0.000000 6 H 2.872536 2.181819 1.092399 1.772374 1.755097 7 C 2.442802 1.465103 2.580393 2.869985 3.483693 8 C 3.642873 2.611218 3.089061 3.076610 4.160445 9 H 4.410201 3.530173 4.164610 4.114556 5.226976 10 H 4.224438 2.889334 2.952824 2.557545 4.013670 11 H 3.647242 2.868479 3.009065 3.167146 4.061025 12 H 2.741751 2.172658 3.536630 3.835854 4.317156 13 H 2.100780 1.109512 2.187787 2.569055 2.491071 14 H 1.088842 2.243613 3.539475 4.385272 3.789481 15 H 1.089301 2.213517 2.866652 3.875965 3.191638 16 H 1.089282 2.159011 2.744197 3.738840 2.519772 6 7 8 9 10 6 H 0.000000 7 C 2.927238 0.000000 8 C 3.086030 1.459775 0.000000 9 H 4.145631 2.158015 1.085053 0.000000 10 H 3.058245 2.099000 1.104302 1.803358 0.000000 11 H 2.616966 2.097754 1.104647 1.805394 1.699013 12 H 3.959296 1.091706 2.194175 2.433814 2.915682 13 H 3.105035 2.045048 3.323527 4.123820 3.464328 14 H 3.890143 2.667057 3.989905 4.548835 4.700558 15 H 2.717695 2.765799 3.629699 4.365051 4.320391 16 H 3.122072 3.356358 4.552641 5.399642 4.977515 11 12 13 14 15 11 H 0.000000 12 H 2.957029 0.000000 13 H 3.818070 2.346204 0.000000 14 H 4.173720 2.509627 2.416850 0.000000 15 H 3.330027 3.195005 3.028158 1.784593 0.000000 16 H 4.518070 3.686119 2.378283 1.773623 1.777338 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 -1.525150 -0.954153 0.332622 2 6 0 -0.518178 0.023672 -0.413936 3 6 0 -0.666324 1.472871 0.028289 4 1 0 -0.004471 2.130298 -0.538188 5 1 0 -1.688069 1.813552 -0.137972 6 1 0 -0.454542 1.600875 1.092290 7 6 0 0.796800 -0.619008 -0.348192 8 6 0 2.005642 -0.061235 0.250585 9 1 0 2.876715 -0.707495 0.220276 10 1 0 2.223026 0.915400 -0.216762 11 1 0 1.781445 0.254870 1.285021 12 1 0 0.871065 -1.592323 -0.837032 13 1 0 -0.839204 -0.114859 -1.466917 14 1 0 -1.484635 -1.969623 -0.058218 15 1 0 -1.317892 -0.957360 1.402019 16 1 0 -2.520174 -0.546214 0.159277 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7456308 3.6741012 2.7319412 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 183.4404897420 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= 1.94D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999794 0.001833 -0.001314 -0.020151 Ang= 2.32 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999969 0.007686 0.001480 -0.000292 Ang= 0.90 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) = -196.904302745 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0055 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 0.000304526 0.002642158 -0.001187597 2 6 -0.009078799 0.007265017 0.002675938 3 6 -0.000913646 0.003298139 0.002118151 4 1 0.000669926 0.000141058 0.000320235 5 1 -0.001378586 -0.000187637 -0.000411799 6 1 -0.000398259 0.000450847 0.000101805 7 6 0.011502495 -0.009884037 0.007774607 8 6 0.001440106 -0.005145768 -0.008339277 9 1 -0.000998894 -0.000452679 -0.000438548 10 1 -0.001698819 -0.002064965 -0.000161840 11 1 -0.000869048 0.000135606 -0.000749114 12 1 0.001470890 0.001005448 -0.002633178 13 1 0.000480918 0.002630975 0.001837662 14 1 -0.000032836 0.000239965 -0.000397153 15 1 -0.000351748 -0.000263436 -0.000580524 16 1 -0.000148226 0.000189308 0.000070632 ------------------------------------------------------------------- Cartesian Forces: Max 0.011502495 RMS 0.003505929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020041195 RMS 0.002954873 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.05203944 RMS(Int)= 0.00167318 Iteration 2 RMS(Cart)= 0.00294091 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 2 5 4 3 DE= 3.88D-04 DEPred=-1.35D-03 R=-2.88D-01 Trust test=-2.88D-01 RLast= 4.06D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59573. Iteration 1 RMS(Cart)= 0.03354410 RMS(Int)= 0.00149323 Iteration 2 RMS(Cart)= 0.00114967 RMS(Int)= 0.00132216 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00132216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99001 0.00196 -0.00701 0.00000 0.00728 2.99729 R2 2.05881 -0.00009 0.00084 0.00000 -0.00036 2.05845 R3 2.05903 -0.00005 0.00023 0.00000 -0.00032 2.05871 R4 2.05935 -0.00032 -0.00005 0.00000 -0.00096 2.05840 R5 2.87667 0.00023 0.00459 0.00000 0.00483 2.88150 R6 2.71410 0.00158 -0.01626 0.00000 0.03828 2.75238 R7 2.09893 -0.00113 -0.00095 0.00000 -0.00321 2.09573 R8 2.06265 -0.00002 -0.00024 0.00000 -0.00045 2.06221 R9 2.05935 -0.00017 -0.00045 0.00000 -0.00037 2.05898 R10 2.06484 -0.00010 -0.00039 0.00000 -0.00089 2.06395 R11 2.72806 0.00020 -0.01169 0.00000 0.01882 2.74688 R12 2.06292 -0.00023 -0.00030 0.00000 -0.00019 2.06273 R13 2.05164 -0.00010 0.00091 0.00000 -0.00027 2.05137 R14 2.08681 0.00024 -0.00105 0.00000 -0.00104 2.08577 R15 2.08798 -0.00071 -0.00136 0.00000 -0.00186 2.08612 A1 1.96681 0.00016 0.00298 0.00000 -0.00161 1.96520 A2 1.92440 -0.00015 0.00296 0.00000 -0.00126 1.92315 A3 1.86039 -0.00203 0.00325 0.00000 -0.00926 1.85112 A4 1.91293 0.00015 -0.00433 0.00000 0.00319 1.91612 A5 1.89736 0.00080 -0.00225 0.00000 0.00344 1.90080 A6 1.90011 0.00107 -0.00272 0.00000 0.00550 1.90561 A7 1.98337 0.00114 0.00366 0.00000 -0.01096 1.97240 A8 1.85810 -0.00254 -0.00324 0.00000 -0.00935 1.84875 A9 1.78812 -0.00012 0.01929 0.00000 -0.01131 1.77680 A10 2.06470 0.00045 -0.00998 0.00000 0.01044 2.07514 A11 1.94053 -0.00057 -0.00423 0.00000 0.00185 1.94238 A12 1.80072 0.00158 -0.00222 0.00000 0.01825 1.81897 A13 1.95054 -0.00015 0.00513 0.00000 -0.00248 1.94806 A14 1.91352 0.00010 -0.00468 0.00000 0.00431 1.91783 A15 1.94845 0.00044 -0.00302 0.00000 0.00439 1.95284 A16 1.87824 0.00004 -0.00006 0.00000 -0.00173 1.87651 A17 1.89478 -0.00020 0.00034 0.00000 -0.00068 1.89409 A18 1.87546 -0.00024 0.00234 0.00000 -0.00414 1.87131 A19 2.20535 -0.00046 0.00258 0.00000 -0.00229 2.20306 A20 2.00594 0.00102 0.00359 0.00000 0.00870 2.01465 A21 2.05746 0.00004 0.00236 0.00000 -0.00368 2.05378 A22 2.01170 -0.00106 -0.00577 0.00000 -0.00680 2.00490 A23 1.89129 0.00218 -0.00397 0.00000 0.00907 1.90036 A24 1.89892 -0.00175 -0.00391 0.00000 -0.00060 1.89833 A25 1.93904 -0.00083 0.00015 0.00000 -0.00308 1.93596 A26 1.93502 0.00151 -0.00040 0.00000 0.00319 1.93820 A27 1.77211 0.00009 0.01626 0.00000 -0.00084 1.77127 D1 3.05014 0.00003 0.00774 0.00000 -0.00167 3.04846 D2 -0.92949 -0.00063 -0.00554 0.00000 -0.00408 -0.93357 D3 0.95504 0.00022 -0.00166 0.00000 0.00853 0.96357 D4 -1.08948 0.00023 0.00644 0.00000 0.00039 -1.08910 D5 1.21407 -0.00043 -0.00685 0.00000 -0.00201 1.21206 D6 3.09860 0.00041 -0.00296 0.00000 0.01060 3.10920 D7 0.97024 0.00026 0.00667 0.00000 0.00096 0.97121 D8 -3.00938 -0.00040 -0.00662 0.00000 -0.00144 -3.01082 D9 -1.12486 0.00044 -0.00273 0.00000 0.01117 -1.11369 D10 -3.08736 -0.00087 -0.00316 0.00000 -0.00163 -3.08899 D11 -1.00635 -0.00085 -0.00310 0.00000 -0.00253 -1.00888 D12 1.06988 -0.00082 -0.00508 0.00000 -0.00211 1.06777 D13 0.99774 0.00132 0.00719 0.00000 0.01317 1.01091 D14 3.07875 0.00134 0.00725 0.00000 0.01227 3.09102 D15 -1.12821 0.00137 0.00527 0.00000 0.01269 -1.11552 D16 -1.08085 -0.00068 0.02079 0.00000 -0.02144 -1.10230 D17 1.00016 -0.00066 0.02085 0.00000 -0.02234 0.97781 D18 3.07638 -0.00063 0.01887 0.00000 -0.02192 3.05446 D19 -1.98828 -0.00207 -0.08816 0.00000 -0.21771 -2.20600 D20 0.96647 0.00179 0.03276 0.00000 0.13775 1.10422 D21 0.26914 -0.00249 -0.09408 0.00000 -0.23330 0.03584 D22 -3.05929 0.00138 0.02684 0.00000 0.12216 -2.93713 D23 2.41935 -0.00169 -0.10735 0.00000 -0.20900 2.21034 D24 -0.90909 0.00217 0.01357 0.00000 0.14646 -0.76262 D25 3.01083 0.00201 0.08016 0.00000 0.18421 -3.08814 D26 -1.08769 0.00190 0.07302 0.00000 0.18241 -0.90528 D27 0.82531 0.00222 0.08807 0.00000 0.18552 1.01083 D28 0.06097 -0.00205 -0.04392 0.00000 -0.17952 -0.11854 D29 2.24564 -0.00216 -0.05107 0.00000 -0.18132 2.06433 D30 -2.12455 -0.00184 -0.03602 0.00000 -0.17821 -2.30276 Item Value Threshold Converged? Maximum Force 0.020041 0.000450 NO RMS Force 0.002955 0.000300 NO Maximum Displacement 0.123285 0.001800 NO RMS Displacement 0.033524 0.001200 NO Predicted change in Energy=-9.719408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024082 0.096261 0.012837 2 6 0 0.100687 0.087190 1.593994 3 6 0 1.532967 -0.111929 2.077742 4 1 0 1.585566 -0.167358 3.166337 5 1 0 1.931248 -1.045782 1.682208 6 1 0 2.192411 0.690061 1.738876 7 6 0 -0.644701 1.248341 2.060367 8 6 0 -0.143930 2.296259 2.934443 9 1 0 -0.874948 3.050656 3.208101 10 1 0 0.297867 1.831349 3.832734 11 1 0 0.743614 2.755771 2.465649 12 1 0 -1.714917 1.235382 1.846013 13 1 0 -0.540226 -0.775657 1.867179 14 1 0 -1.058429 0.145675 -0.325134 15 1 0 0.540309 0.929628 -0.404060 16 1 0 0.414753 -0.840077 -0.329471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586099 0.000000 3 C 2.594529 1.524823 0.000000 4 H 3.550356 2.177595 1.091273 0.000000 5 H 2.813250 2.154613 1.089567 1.758910 0.000000 6 H 2.871350 2.181686 1.092193 1.772307 1.756294 7 C 2.429987 1.456496 2.567660 2.863820 3.470089 8 C 3.659254 2.595502 3.057007 3.018996 4.128401 9 H 4.434201 3.512739 4.132519 4.051109 5.194601 10 H 4.207826 2.844807 2.895134 2.469227 3.945957 11 H 3.698465 2.880011 2.999543 3.121623 4.059072 12 H 2.741724 2.162932 3.523875 3.821534 4.304074 13 H 2.113109 1.109011 2.187008 2.564534 2.493063 14 H 1.089284 2.242772 3.543376 4.390794 3.793041 15 H 1.089423 2.212508 2.868720 3.878617 3.192095 16 H 1.089256 2.158282 2.752323 3.747536 2.527632 6 7 8 9 10 6 H 0.000000 7 C 2.909337 0.000000 8 C 3.076970 1.453587 0.000000 9 H 4.140015 2.149103 1.085537 0.000000 10 H 3.045666 2.090363 1.103744 1.803433 0.000000 11 H 2.625714 2.089023 1.103926 1.804975 1.709435 12 H 3.946652 1.091548 2.185897 2.419928 2.890249 13 H 3.103562 2.035879 3.276091 4.068265 3.370799 14 H 3.889018 2.660388 4.010757 4.577809 4.687100 15 H 2.716433 2.753039 3.671711 4.421472 4.338467 16 H 3.127211 3.345932 4.560907 5.414383 4.947134 11 12 13 14 15 11 H 0.000000 12 H 2.956333 0.000000 13 H 3.804918 2.329082 0.000000 14 H 4.224741 2.516409 2.433850 0.000000 15 H 3.407545 3.200367 3.038763 1.782351 0.000000 16 H 4.566287 3.684528 2.396123 1.772566 1.775721 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 -1.560682 -0.919313 0.317038 2 6 0 -0.511383 0.023182 -0.408484 3 6 0 -0.618412 1.480592 0.026931 4 1 0 0.076581 2.116731 -0.523696 5 1 0 -1.624772 1.851647 -0.164681 6 1 0 -0.427273 1.601420 1.095458 7 6 0 0.774713 -0.651560 -0.298655 8 6 0 2.000610 -0.082188 0.236045 9 1 0 2.867582 -0.733281 0.182865 10 1 0 2.198030 0.879098 -0.269135 11 1 0 1.815917 0.248297 1.273022 12 1 0 0.842276 -1.616814 -0.803825 13 1 0 -0.793855 -0.100603 -1.473750 14 1 0 -1.541573 -1.939175 -0.065135 15 1 0 -1.381163 -0.924729 1.391554 16 1 0 -2.540827 -0.486874 0.120079 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8213353 3.6967535 2.7349234 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 183.8654651605 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= 1.81D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999944 0.004804 0.000328 -0.009391 Ang= 1.21 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999937 0.002975 0.001680 0.010711 Ang= 1.29 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) = -196.903646976 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0053 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 0.000692914 0.000364428 -0.002516365 2 6 -0.002854040 0.008876001 -0.000922382 3 6 -0.001700076 0.002297670 0.000445740 4 1 0.000278663 0.000154460 0.000359478 5 1 -0.000824311 -0.000217086 -0.000338529 6 1 -0.000179748 0.000341868 0.000066058 7 6 0.003298392 -0.017098384 0.019922341 8 6 0.001350472 0.000588623 -0.010057444 9 1 -0.000281397 0.000033958 -0.000657027 10 1 -0.000821895 -0.002053758 -0.000808470 11 1 0.000194401 0.000911593 0.000588005 12 1 0.001754227 0.003315362 -0.006452961 13 1 -0.000669683 0.002470944 0.000757245 14 1 0.000007049 0.000137977 0.000117861 15 1 -0.000160873 -0.000312196 -0.000216347 16 1 -0.000084094 0.000188538 -0.000287204 ------------------------------------------------------------------- Cartesian Forces: Max 0.019922341 RMS 0.004514361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013403123 RMS 0.002208953 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71323. Iteration 1 RMS(Cart)= 0.02866881 RMS(Int)= 0.00049646 Iteration 2 RMS(Cart)= 0.00083812 RMS(Int)= 0.00014007 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00014007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99729 0.00286 -0.01358 0.00000 -0.01358 2.98371 R2 2.05845 -0.00004 0.00126 0.00000 0.00126 2.05971 R3 2.05871 -0.00024 0.00050 0.00000 0.00050 2.05921 R4 2.05840 -0.00011 0.00062 0.00000 0.00062 2.05902 R5 2.88150 -0.00245 0.00205 0.00000 0.00205 2.88355 R6 2.75238 -0.01340 -0.04677 0.00000 -0.04677 2.70561 R7 2.09573 -0.00135 0.00115 0.00000 0.00115 2.09688 R8 2.06221 0.00036 0.00003 0.00000 0.00003 2.06224 R9 2.05898 0.00001 -0.00027 0.00000 -0.00027 2.05871 R10 2.06395 0.00012 0.00017 0.00000 0.00017 2.06412 R11 2.74688 -0.00680 -0.02743 0.00000 -0.02743 2.71946 R12 2.06273 -0.00049 -0.00022 0.00000 -0.00022 2.06251 R13 2.05137 0.00005 0.00129 0.00000 0.00129 2.05266 R14 2.08577 -0.00012 -0.00052 0.00000 -0.00052 2.08525 R15 2.08612 0.00029 -0.00031 0.00000 -0.00031 2.08581 A1 1.96520 -0.00034 0.00472 0.00000 0.00472 1.96993 A2 1.92315 0.00044 0.00444 0.00000 0.00445 1.92760 A3 1.85112 0.00048 0.01049 0.00000 0.01051 1.86163 A4 1.91612 -0.00014 -0.00746 0.00000 -0.00746 1.90866 A5 1.90080 -0.00008 -0.00515 0.00000 -0.00513 1.89567 A6 1.90561 -0.00036 -0.00719 0.00000 -0.00717 1.89844 A7 1.97240 0.00012 0.01221 0.00000 0.01222 1.98462 A8 1.84875 0.00135 0.00279 0.00000 0.00273 1.85148 A9 1.77680 0.00008 0.03116 0.00000 0.03117 1.80797 A10 2.07514 -0.00184 -0.01940 0.00000 -0.01935 2.05579 A11 1.94238 0.00116 -0.00638 0.00000 -0.00613 1.93626 A12 1.81897 -0.00065 -0.01568 0.00000 -0.01557 1.80340 A13 1.94806 0.00060 0.00791 0.00000 0.00790 1.95596 A14 1.91783 -0.00129 -0.00868 0.00000 -0.00867 1.90916 A15 1.95284 -0.00024 -0.00675 0.00000 -0.00674 1.94610 A16 1.87651 0.00038 0.00116 0.00000 0.00115 1.87766 A17 1.89409 -0.00015 0.00089 0.00000 0.00088 1.89498 A18 1.87131 0.00073 0.00576 0.00000 0.00578 1.87709 A19 2.20306 -0.00031 0.00473 0.00000 0.00538 2.20844 A20 2.01465 -0.00022 -0.00191 0.00000 -0.00125 2.01340 A21 2.05378 0.00119 0.00545 0.00000 0.00610 2.05988 A22 2.00490 -0.00046 -0.00206 0.00000 -0.00204 2.00286 A23 1.90036 -0.00353 -0.01122 0.00000 -0.01121 1.88914 A24 1.89833 0.00218 -0.00426 0.00000 -0.00425 1.89407 A25 1.93596 0.00168 0.00237 0.00000 0.00239 1.93835 A26 1.93820 -0.00053 -0.00276 0.00000 -0.00275 1.93546 A27 1.77127 0.00078 0.02007 0.00000 0.02007 1.79133 D1 3.04846 0.00098 0.01046 0.00000 0.01041 3.05888 D2 -0.93357 -0.00025 -0.00373 0.00000 -0.00373 -0.93730 D3 0.96357 -0.00050 -0.00807 0.00000 -0.00804 0.95554 D4 -1.08910 0.00088 0.00743 0.00000 0.00739 -1.08171 D5 1.21206 -0.00035 -0.00676 0.00000 -0.00676 1.20530 D6 3.10920 -0.00060 -0.01111 0.00000 -0.01106 3.09813 D7 0.97121 0.00096 0.00729 0.00000 0.00725 0.97846 D8 -3.01082 -0.00027 -0.00689 0.00000 -0.00689 -3.01772 D9 -1.11369 -0.00052 -0.01124 0.00000 -0.01120 -1.12488 D10 -3.08899 -0.00016 -0.00262 0.00000 -0.00262 -3.09161 D11 -1.00888 -0.00014 -0.00190 0.00000 -0.00190 -1.01078 D12 1.06777 -0.00023 -0.00458 0.00000 -0.00459 1.06318 D13 1.01091 -0.00057 -0.00079 0.00000 -0.00082 1.01009 D14 3.09102 -0.00056 -0.00007 0.00000 -0.00009 3.09092 D15 -1.11552 -0.00065 -0.00274 0.00000 -0.00278 -1.11830 D16 -1.10230 0.00076 0.04019 0.00000 0.04022 -1.06208 D17 0.97781 0.00077 0.04090 0.00000 0.04094 1.01875 D18 3.05446 0.00069 0.03823 0.00000 0.03826 3.09272 D19 -2.20600 0.00256 0.04973 0.00000 0.04978 -2.15622 D20 1.10422 -0.00222 -0.05903 0.00000 -0.05905 1.04517 D21 0.03584 0.00250 0.05376 0.00000 0.05383 0.08966 D22 -2.93713 -0.00227 -0.05499 0.00000 -0.05500 -2.99213 D23 2.21034 0.00223 0.02054 0.00000 0.02053 2.23087 D24 -0.76262 -0.00254 -0.08821 0.00000 -0.08829 -0.85092 D25 -3.08814 -0.00198 -0.03541 0.00000 -0.03537 -3.12351 D26 -0.90528 -0.00294 -0.04268 0.00000 -0.04264 -0.94792 D27 1.01083 -0.00269 -0.02688 0.00000 -0.02683 0.98400 D28 -0.11854 0.00277 0.07545 0.00000 0.07541 -0.04313 D29 2.06433 0.00181 0.06818 0.00000 0.06813 2.13246 D30 -2.30276 0.00206 0.08399 0.00000 0.08394 -2.21881 Item Value Threshold Converged? Maximum Force 0.013403 0.000450 NO RMS Force 0.002209 0.000300 NO Maximum Displacement 0.097671 0.001800 NO RMS Displacement 0.029172 0.001200 NO Predicted change in Energy=-1.812315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031597 0.113347 0.025311 2 6 0 0.094984 0.081667 1.598821 3 6 0 1.525838 -0.103187 2.095690 4 1 0 1.576471 -0.171384 3.183668 5 1 0 1.933355 -1.027909 1.688676 6 1 0 2.172230 0.713989 1.767844 7 6 0 -0.637015 1.214797 2.078495 8 6 0 -0.129692 2.271667 2.913110 9 1 0 -0.859202 3.031307 3.178879 10 1 0 0.315178 1.816536 3.814548 11 1 0 0.744989 2.723420 2.413964 12 1 0 -1.696493 1.231765 1.816875 13 1 0 -0.541569 -0.777828 1.894331 14 1 0 -1.065688 0.163127 -0.315527 15 1 0 0.524722 0.956007 -0.384386 16 1 0 0.411675 -0.811551 -0.342483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578912 0.000000 3 C 2.599801 1.525907 0.000000 4 H 3.555584 2.184165 1.091288 0.000000 5 H 2.816076 2.149149 1.089423 1.759546 0.000000 6 H 2.872986 2.177924 1.092283 1.772956 1.759982 7 C 2.407341 1.431745 2.532847 2.835917 3.433438 8 C 3.606571 2.563968 3.008136 2.992105 4.079535 9 H 4.375432 3.479572 4.084943 4.023649 5.147457 10 H 4.168863 2.822711 2.847016 2.437354 3.902396 11 H 3.622324 2.840039 2.949700 3.108649 4.001341 12 H 2.689319 2.140014 3.499036 3.814347 4.277658 13 H 2.132487 1.109620 2.184001 2.552696 2.496014 14 H 1.089951 2.240206 3.549775 4.397416 3.798639 15 H 1.089687 2.209583 2.876613 3.886927 3.196523 16 H 1.089587 2.160277 2.772694 3.768329 2.547141 6 7 8 9 10 6 H 0.000000 7 C 2.870396 0.000000 8 C 3.006134 1.439074 0.000000 9 H 4.068238 2.135397 1.086218 0.000000 10 H 2.975441 2.069454 1.103469 1.805246 0.000000 11 H 2.548000 2.073263 1.103764 1.803696 1.723024 12 H 3.903526 1.091433 2.176693 2.407169 2.894732 13 H 3.099391 2.003392 3.241446 4.032426 3.339457 14 H 3.889473 2.649738 3.968139 4.525479 4.658118 15 H 2.721204 2.735396 3.610083 4.349594 4.291324 16 H 3.143296 3.326706 4.516437 5.364949 4.919051 11 12 13 14 15 11 H 0.000000 12 H 2.922736 0.000000 13 H 3.766164 2.319119 0.000000 14 H 4.157375 2.467192 2.458367 0.000000 15 H 3.317081 3.139329 3.055439 1.778428 0.000000 16 H 4.495011 3.644494 2.431696 1.770121 1.771666 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 -1.550647 -0.907643 0.317446 2 6 0 -0.509796 0.028497 -0.412780 3 6 0 -0.577633 1.486339 0.032743 4 1 0 0.117171 2.117811 -0.523495 5 1 0 -1.582208 1.870865 -0.139917 6 1 0 -0.364239 1.589486 1.099000 7 6 0 0.753995 -0.638470 -0.324004 8 6 0 1.965154 -0.107042 0.243104 9 1 0 2.821021 -0.774131 0.194569 10 1 0 2.184156 0.855459 -0.250124 11 1 0 1.761043 0.196271 1.284561 12 1 0 0.794385 -1.626795 -0.785315 13 1 0 -0.776901 -0.071283 -1.485140 14 1 0 -1.547244 -1.926943 -0.068572 15 1 0 -1.358324 -0.926890 1.389855 16 1 0 -2.535298 -0.473932 0.145523 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8100598 3.7973496 2.7972740 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 185.0750802709 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= 1.69D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.001403 0.000073 -0.002952 Ang= 0.37 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999973 -0.003401 -0.000255 0.006440 Ang= -0.84 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) = -196.904964859 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 -0.000044214 -0.000783977 -0.005067425 2 6 0.004825129 -0.001712136 0.003398207 3 6 -0.000965108 -0.000069457 -0.002450389 4 1 -0.000380233 0.000173601 0.000131164 5 1 0.000433703 0.000032755 0.000056098 6 1 0.000332246 -0.000200105 0.000078913 7 6 -0.007366001 -0.003797309 0.007080915 8 6 0.000561299 0.004259882 -0.001422990 9 1 0.000286902 -0.000075110 -0.000196038 10 1 0.000725441 0.000158355 -0.000262153 11 1 0.000980642 0.000210682 0.001241039 12 1 0.000723826 0.001739451 -0.002532971 13 1 -0.000259317 0.000173598 -0.001966779 14 1 0.000078479 -0.000021958 0.000787251 15 1 0.000064265 -0.000002559 0.000578331 16 1 0.000002941 -0.000085712 0.000546827 ------------------------------------------------------------------- Cartesian Forces: Max 0.007366001 RMS 0.002185829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005373003 RMS 0.001090702 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 7 ITU= 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00274 0.02174 Eigenvalues --- 0.03204 0.03809 0.05227 0.05348 0.05536 Eigenvalues --- 0.05634 0.05935 0.06398 0.07229 0.14628 Eigenvalues --- 0.15905 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16106 0.16310 0.16438 0.18005 Eigenvalues --- 0.19665 0.22333 0.26009 0.28480 0.30580 Eigenvalues --- 0.34145 0.34713 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34826 Eigenvalues --- 0.34894 0.40679 RFO step: Lambda=-1.00590756D-03 EMin= 2.30888118D-03 Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.02752352 RMS(Int)= 0.00071009 Iteration 2 RMS(Cart)= 0.00083270 RMS(Int)= 0.00022477 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00022477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98371 0.00312 0.00000 0.02023 0.02023 3.00394 R2 2.05971 -0.00032 -0.00000 -0.00151 -0.00151 2.05820 R3 2.05921 -0.00019 -0.00000 -0.00073 -0.00073 2.05848 R4 2.05902 -0.00011 -0.00000 -0.00064 -0.00064 2.05839 R5 2.88355 -0.00125 -0.00000 -0.00968 -0.00968 2.87387 R6 2.70561 0.00537 0.00001 0.01113 0.01114 2.71675 R7 2.09688 -0.00051 -0.00000 -0.00125 -0.00125 2.09563 R8 2.06224 0.00010 -0.00000 0.00071 0.00071 2.06294 R9 2.05871 0.00011 0.00000 0.00038 0.00038 2.05909 R10 2.06412 0.00002 -0.00000 0.00056 0.00056 2.06468 R11 2.71946 0.00388 0.00001 0.00796 0.00796 2.72742 R12 2.06251 -0.00007 0.00000 -0.00047 -0.00047 2.06204 R13 2.05266 -0.00029 -0.00000 -0.00169 -0.00169 2.05097 R14 2.08525 0.00001 0.00000 0.00218 0.00218 2.08743 R15 2.08581 0.00030 0.00000 0.00173 0.00173 2.08754 A1 1.96993 -0.00082 -0.00000 -0.00423 -0.00425 1.96567 A2 1.92760 -0.00049 -0.00000 -0.00346 -0.00348 1.92412 A3 1.86163 -0.00052 -0.00000 -0.01227 -0.01231 1.84932 A4 1.90866 0.00070 0.00000 0.00742 0.00742 1.91609 A5 1.89567 0.00061 0.00000 0.00522 0.00518 1.90085 A6 1.89844 0.00054 0.00000 0.00749 0.00746 1.90590 A7 1.98462 -0.00119 -0.00000 -0.00797 -0.00790 1.97672 A8 1.85148 0.00056 -0.00000 -0.00889 -0.00883 1.84266 A9 1.80797 -0.00067 -0.00001 -0.02731 -0.02721 1.78075 A10 2.05579 0.00066 0.00000 0.01112 0.01094 2.06673 A11 1.93626 0.00078 0.00000 0.01624 0.01588 1.95214 A12 1.80340 -0.00023 0.00000 0.01332 0.01295 1.81635 A13 1.95596 -0.00079 -0.00000 -0.00646 -0.00645 1.94951 A14 1.90916 0.00062 0.00000 0.00519 0.00519 1.91434 A15 1.94610 0.00055 0.00000 0.00651 0.00651 1.95260 A16 1.87766 0.00007 -0.00000 0.00040 0.00041 1.87807 A17 1.89498 0.00002 -0.00000 -0.00197 -0.00196 1.89302 A18 1.87709 -0.00049 -0.00000 -0.00384 -0.00387 1.87323 A19 2.20844 -0.00026 -0.00000 -0.00074 -0.00177 2.20667 A20 2.01340 0.00031 0.00000 0.00185 0.00081 2.01421 A21 2.05988 0.00005 -0.00000 0.00316 0.00213 2.06200 A22 2.00286 -0.00006 0.00000 0.00475 0.00470 2.00756 A23 1.88914 -0.00001 0.00000 0.00473 0.00472 1.89387 A24 1.89407 0.00165 0.00000 0.00632 0.00628 1.90035 A25 1.93835 0.00011 -0.00000 -0.00083 -0.00086 1.93749 A26 1.93546 -0.00046 0.00000 0.00567 0.00560 1.94106 A27 1.79133 -0.00132 -0.00000 -0.02356 -0.02356 1.76777 D1 3.05888 -0.00018 -0.00000 0.00324 0.00328 3.06216 D2 -0.93730 0.00026 0.00000 0.00456 0.00457 -0.93273 D3 0.95554 -0.00005 0.00000 0.00557 0.00555 0.96109 D4 -1.08171 -0.00021 -0.00000 0.00729 0.00731 -1.07440 D5 1.20530 0.00023 0.00000 0.00861 0.00860 1.21390 D6 3.09813 -0.00008 0.00000 0.00962 0.00958 3.10772 D7 0.97846 -0.00013 -0.00000 0.00724 0.00727 0.98573 D8 -3.01772 0.00031 0.00000 0.00857 0.00856 -3.00916 D9 -1.12488 0.00000 0.00000 0.00957 0.00954 -1.11534 D10 -3.09161 0.00038 0.00000 -0.01146 -0.01143 -3.10304 D11 -1.01078 0.00038 0.00000 -0.01159 -0.01157 -1.02235 D12 1.06318 0.00052 0.00000 -0.00898 -0.00895 1.05423 D13 1.01009 0.00010 0.00000 -0.00107 -0.00099 1.00910 D14 3.09092 0.00010 0.00000 -0.00120 -0.00113 3.08979 D15 -1.11830 0.00024 0.00000 0.00140 0.00149 -1.11681 D16 -1.06208 -0.00070 -0.00001 -0.04019 -0.04030 -1.10238 D17 1.01875 -0.00070 -0.00001 -0.04032 -0.04045 0.97831 D18 3.09272 -0.00057 -0.00001 -0.03772 -0.03782 3.05489 D19 -2.15622 0.00104 -0.00001 0.04637 0.04633 -2.10989 D20 1.04517 -0.00103 0.00001 -0.04060 -0.04057 1.00460 D21 0.08966 0.00043 -0.00001 0.03612 0.03603 0.12570 D22 -2.99213 -0.00164 0.00001 -0.05085 -0.05087 -3.04300 D23 2.23087 0.00167 -0.00001 0.07430 0.07434 2.30522 D24 -0.85092 -0.00040 0.00002 -0.01266 -0.01256 -0.86347 D25 -3.12351 -0.00102 0.00001 -0.07952 -0.07951 3.08017 D26 -0.94792 -0.00093 0.00001 -0.07347 -0.07346 -1.02138 D27 0.98400 -0.00168 0.00001 -0.09545 -0.09549 0.88851 D28 -0.04313 0.00110 -0.00002 0.00946 0.00947 -0.03367 D29 2.13246 0.00120 -0.00002 0.01551 0.01552 2.14798 D30 -2.21881 0.00045 -0.00002 -0.00647 -0.00651 -2.22532 Item Value Threshold Converged? Maximum Force 0.005373 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.098639 0.001800 NO RMS Displacement 0.027434 0.001200 NO Predicted change in Energy=-5.265017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035870 0.124250 0.031500 2 6 0 0.098387 0.068379 1.614452 3 6 0 1.531913 -0.110593 2.089593 4 1 0 1.590396 -0.184423 3.177185 5 1 0 1.944194 -1.029712 1.674227 6 1 0 2.174405 0.710749 1.763510 7 6 0 -0.649543 1.193771 2.105275 8 6 0 -0.137911 2.278682 2.907947 9 1 0 -0.853320 3.064986 3.126682 10 1 0 0.284794 1.857971 3.837737 11 1 0 0.767665 2.685607 2.423535 12 1 0 -1.699660 1.222628 1.810138 13 1 0 -0.533168 -0.806847 1.869227 14 1 0 -1.072320 0.172997 -0.299627 15 1 0 0.517916 0.974847 -0.363951 16 1 0 0.410308 -0.797523 -0.339615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589617 0.000000 3 C 2.597853 1.520785 0.000000 4 H 3.554624 2.175346 1.091662 0.000000 5 H 2.819722 2.148576 1.089626 1.760275 0.000000 6 H 2.868650 2.178235 1.092579 1.772252 1.757889 7 C 2.412677 1.437642 2.541724 2.840024 3.443421 8 C 3.595265 2.571848 3.027648 3.020996 4.099109 9 H 4.346987 3.488873 4.104776 4.066074 5.167423 10 H 4.194765 2.860137 2.913170 2.512429 3.971536 11 H 3.595559 2.820005 2.917932 3.079276 3.968536 12 H 2.671738 2.145590 3.506941 3.830545 4.285928 13 H 2.119313 1.108960 2.190409 2.570543 2.494999 14 H 1.089152 2.246152 3.545536 4.393862 3.800259 15 H 1.089301 2.216251 2.868144 3.877339 3.194792 16 H 1.089251 2.159968 2.762413 3.759838 2.542101 6 7 8 9 10 6 H 0.000000 7 C 2.885272 0.000000 8 C 3.019099 1.443288 0.000000 9 H 4.070355 2.141551 1.085324 0.000000 10 H 3.031364 2.077395 1.104621 1.804934 0.000000 11 H 2.512890 2.082148 1.104677 1.807190 1.708248 12 H 3.908014 1.091185 2.181626 2.417408 2.907383 13 H 3.105677 2.017854 3.279581 4.083476 3.412528 14 H 3.884191 2.646559 3.949121 4.489003 4.668905 15 H 2.709205 2.740066 3.582654 4.293423 4.299818 16 H 3.132101 3.326564 4.506689 5.341437 4.951533 11 12 13 14 15 11 H 0.000000 12 H 2.933301 0.000000 13 H 3.767845 2.341573 0.000000 14 H 4.136951 2.438521 2.440226 0.000000 15 H 3.280114 3.115397 3.044059 1.782121 0.000000 16 H 4.460370 3.626901 2.401920 1.772483 1.775801 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 -1.527052 -0.931932 0.328400 2 6 0 -0.511263 0.033645 -0.421747 3 6 0 -0.609173 1.480679 0.035739 4 1 0 0.070968 2.127225 -0.522035 5 1 0 -1.621643 1.849226 -0.126621 6 1 0 -0.391316 1.586426 1.101143 7 6 0 0.766780 -0.620973 -0.351785 8 6 0 1.968200 -0.093530 0.249443 9 1 0 2.816260 -0.770818 0.251056 10 1 0 2.222184 0.857945 -0.250931 11 1 0 1.733320 0.255369 1.270918 12 1 0 0.803203 -1.623796 -0.780393 13 1 0 -0.817847 -0.086048 -1.480743 14 1 0 -1.504176 -1.948658 -0.061468 15 1 0 -1.317760 -0.942161 1.397356 16 1 0 -2.518151 -0.512040 0.161425 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7560949 3.7877337 2.7962003 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 184.7906481198 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= 1.76D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.000247 -0.000996 -0.006840 Ang= -0.79 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) = -196.905478269 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000274999 0.000652793 -0.001881376 2 6 -0.001328260 -0.000695220 0.001844401 3 6 0.000186114 -0.000247778 0.000398089 4 1 0.000230080 -0.000001167 0.000026877 5 1 -0.000041056 -0.000026432 0.000108110 6 1 -0.000313919 0.000081178 -0.000034629 7 6 -0.000417663 -0.000488343 -0.000418961 8 6 0.002196815 0.000941740 -0.001187515 9 1 -0.000304298 -0.000136737 0.000172634 10 1 -0.000707237 -0.000394547 0.000108786 11 1 -0.000564432 -0.000046789 0.000186689 12 1 0.000028769 -0.000116245 0.000669382 13 1 0.000809417 0.000496225 -0.000368875 14 1 -0.000020657 0.000013819 0.000195953 15 1 -0.000100171 -0.000094291 0.000069227 16 1 0.000071499 0.000061793 0.000111210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196815 RMS 0.000654777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501709 RMS 0.000339485 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 4 6 3 7 8 DE= -5.13D-04 DEPred=-5.27D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 3.5676D-01 6.2474D-01 Trust test= 9.75D-01 RLast= 2.08D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00237 0.00237 0.00305 0.02227 Eigenvalues --- 0.03048 0.03965 0.05266 0.05377 0.05570 Eigenvalues --- 0.05896 0.06026 0.06496 0.07288 0.14529 Eigenvalues --- 0.15823 0.15999 0.16000 0.16000 0.16007 Eigenvalues --- 0.16096 0.16158 0.16290 0.16525 0.17899 Eigenvalues --- 0.19711 0.22376 0.24455 0.28544 0.30653 Eigenvalues --- 0.34007 0.34713 0.34806 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34851 Eigenvalues --- 0.34911 0.38977 RFO step: Lambda=-2.87435733D-04 EMin= 2.03774663D-03 Quartic linear search produced a step of 0.02893. Iteration 1 RMS(Cart)= 0.05582151 RMS(Int)= 0.00132464 Iteration 2 RMS(Cart)= 0.00224115 RMS(Int)= 0.00003367 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00003363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00394 0.00150 0.00059 0.01683 0.01742 3.02136 R2 2.05820 -0.00004 -0.00004 -0.00077 -0.00081 2.05738 R3 2.05848 -0.00015 -0.00002 -0.00086 -0.00088 2.05760 R4 2.05839 -0.00006 -0.00002 -0.00070 -0.00072 2.05767 R5 2.87387 0.00023 -0.00028 -0.00332 -0.00360 2.87026 R6 2.71675 -0.00047 0.00032 0.00015 0.00047 2.71722 R7 2.09563 -0.00094 -0.00004 -0.00401 -0.00405 2.09158 R8 2.06294 0.00004 0.00002 0.00046 0.00048 2.06342 R9 2.05909 -0.00003 0.00001 -0.00008 -0.00006 2.05903 R10 2.06468 -0.00011 0.00002 -0.00019 -0.00017 2.06450 R11 2.72742 0.00010 0.00023 0.00063 0.00086 2.72828 R12 2.06204 -0.00021 -0.00001 -0.00107 -0.00108 2.06096 R13 2.05097 0.00014 -0.00005 -0.00038 -0.00043 2.05054 R14 2.08743 -0.00003 0.00006 0.00094 0.00100 2.08843 R15 2.08754 -0.00056 0.00005 -0.00105 -0.00100 2.08654 A1 1.96567 -0.00026 -0.00012 -0.00299 -0.00312 1.96255 A2 1.92412 0.00005 -0.00010 -0.00067 -0.00077 1.92335 A3 1.84932 -0.00010 -0.00036 -0.00811 -0.00848 1.84084 A4 1.91609 0.00010 0.00021 0.00366 0.00387 1.91996 A5 1.90085 0.00018 0.00015 0.00373 0.00386 1.90470 A6 1.90590 0.00004 0.00022 0.00431 0.00452 1.91042 A7 1.97672 0.00018 -0.00023 -0.00529 -0.00554 1.97119 A8 1.84266 -0.00029 -0.00026 -0.01136 -0.01162 1.83103 A9 1.78075 0.00017 -0.00079 -0.00740 -0.00811 1.77265 A10 2.06673 -0.00013 0.00032 0.00204 0.00221 2.06894 A11 1.95214 -0.00023 0.00046 0.00792 0.00828 1.96042 A12 1.81635 0.00035 0.00037 0.01343 0.01370 1.83005 A13 1.94951 0.00039 -0.00019 0.00083 0.00064 1.95015 A14 1.91434 0.00005 0.00015 0.00216 0.00230 1.91665 A15 1.95260 -0.00050 0.00019 0.00006 0.00025 1.95285 A16 1.87807 -0.00016 0.00001 -0.00057 -0.00056 1.87751 A17 1.89302 0.00001 -0.00006 -0.00161 -0.00167 1.89135 A18 1.87323 0.00021 -0.00011 -0.00099 -0.00110 1.87212 A19 2.20667 -0.00068 -0.00005 -0.00362 -0.00374 2.20293 A20 2.01421 0.00058 0.00002 0.00340 0.00336 2.01758 A21 2.06200 0.00010 0.00006 -0.00005 -0.00005 2.06195 A22 2.00756 -0.00027 0.00014 -0.00204 -0.00193 2.00563 A23 1.89387 -0.00077 0.00014 -0.00475 -0.00463 1.88924 A24 1.90035 0.00040 0.00018 0.00726 0.00743 1.90778 A25 1.93749 0.00009 -0.00002 -0.00332 -0.00337 1.93413 A26 1.94106 0.00011 0.00016 0.00620 0.00634 1.94740 A27 1.76777 0.00054 -0.00068 -0.00358 -0.00425 1.76352 D1 3.06216 0.00006 0.00009 -0.00099 -0.00091 3.06125 D2 -0.93273 -0.00022 0.00013 -0.01150 -0.01134 -0.94407 D3 0.96109 0.00013 0.00016 -0.00323 -0.00306 0.95803 D4 -1.07440 0.00003 0.00021 0.00113 0.00132 -1.07308 D5 1.21390 -0.00025 0.00025 -0.00937 -0.00911 1.20479 D6 3.10772 0.00011 0.00028 -0.00110 -0.00082 3.10689 D7 0.98573 0.00005 0.00021 0.00128 0.00146 0.98719 D8 -3.00916 -0.00023 0.00025 -0.00923 -0.00897 -3.01813 D9 -1.11534 0.00013 0.00028 -0.00096 -0.00068 -1.11603 D10 -3.10304 -0.00024 -0.00033 -0.01764 -0.01798 -3.12102 D11 -1.02235 -0.00016 -0.00033 -0.01642 -0.01675 -1.03911 D12 1.05423 -0.00018 -0.00026 -0.01620 -0.01646 1.03778 D13 1.00910 0.00012 -0.00003 0.00199 0.00198 1.01108 D14 3.08979 0.00021 -0.00003 0.00321 0.00320 3.09299 D15 -1.11681 0.00018 0.00004 0.00343 0.00350 -1.11331 D16 -1.10238 -0.00006 -0.00117 -0.02515 -0.02634 -1.12872 D17 0.97831 0.00002 -0.00117 -0.02393 -0.02512 0.95319 D18 3.05489 -0.00000 -0.00109 -0.02371 -0.02482 3.03007 D19 -2.10989 0.00042 0.00134 0.11915 0.12047 -1.98943 D20 1.00460 0.00042 -0.00117 0.10678 0.10558 1.11018 D21 0.12570 0.00030 0.00104 0.10315 0.10416 0.22986 D22 -3.04300 0.00030 -0.00147 0.09078 0.08927 -2.95372 D23 2.30522 0.00020 0.00215 0.12625 0.12846 2.43368 D24 -0.86347 0.00020 -0.00036 0.11388 0.11357 -0.74990 D25 3.08017 0.00027 -0.00230 -0.03858 -0.04087 3.03929 D26 -1.02138 -0.00043 -0.00212 -0.04830 -0.05041 -1.07178 D27 0.88851 0.00000 -0.00276 -0.05128 -0.05405 0.83446 D28 -0.03367 0.00026 0.00027 -0.02596 -0.02569 -0.05935 D29 2.14798 -0.00044 0.00045 -0.03568 -0.03522 2.11275 D30 -2.22532 -0.00000 -0.00019 -0.03866 -0.03887 -2.26419 Item Value Threshold Converged? Maximum Force 0.001502 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.194695 0.001800 NO RMS Displacement 0.056069 0.001200 NO Predicted change in Energy=-1.561986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024835 0.162557 0.039793 2 6 0 0.092121 0.047130 1.630162 3 6 0 1.522444 -0.137312 2.106765 4 1 0 1.577368 -0.234499 3.192960 5 1 0 1.941981 -1.044836 1.673637 6 1 0 2.163439 0.693447 1.802632 7 6 0 -0.663285 1.160029 2.138440 8 6 0 -0.133421 2.291294 2.862230 9 1 0 -0.852461 3.075818 3.074224 10 1 0 0.328823 1.919727 3.794768 11 1 0 0.750647 2.683802 2.329779 12 1 0 -1.730305 1.147470 1.913166 13 1 0 -0.537022 -0.840126 1.835112 14 1 0 -1.058429 0.214045 -0.298357 15 1 0 0.527114 1.031188 -0.315720 16 1 0 0.434009 -0.743963 -0.351774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598835 0.000000 3 C 2.599301 1.518879 0.000000 4 H 3.559097 2.174307 1.091916 0.000000 5 H 2.827650 2.148548 1.089592 1.760094 0.000000 6 H 2.859719 2.176656 1.092489 1.771320 1.757074 7 C 2.409748 1.437891 2.541950 2.842050 3.444544 8 C 3.536872 2.570046 3.034920 3.068520 4.104851 9 H 4.287170 3.485758 4.111005 4.108086 5.172073 10 H 4.160836 2.871963 2.916418 2.561588 3.986240 11 H 3.493148 2.806272 2.933273 3.153574 3.968946 12 H 2.718125 2.147575 3.502645 3.806365 4.283603 13 H 2.119169 1.106819 2.192976 2.584798 2.492676 14 H 1.088721 2.251846 3.545274 4.397489 3.804733 15 H 1.088833 2.223521 2.867840 3.875027 3.204569 16 H 1.088871 2.161199 2.756289 3.759250 2.542989 6 7 8 9 10 6 H 0.000000 7 C 2.884586 0.000000 8 C 2.991893 1.443741 0.000000 9 H 4.048246 2.140497 1.085099 0.000000 10 H 2.972908 2.074811 1.105150 1.803097 0.000000 11 H 2.497073 2.087510 1.104148 1.810478 1.705268 12 H 3.921683 1.090613 2.181535 2.416029 2.894273 13 H 3.105703 2.026960 3.320189 4.119408 3.493812 14 H 3.876134 2.643672 3.893573 4.427920 4.646234 15 H 2.697971 2.730669 3.481888 4.192311 4.210099 16 H 3.114248 3.321205 4.456970 5.289915 4.929515 11 12 13 14 15 11 H 0.000000 12 H 2.947712 0.000000 13 H 3.784290 2.319601 0.000000 14 H 4.034793 2.492695 2.436151 0.000000 15 H 3.127262 3.174491 3.043071 1.783808 0.000000 16 H 4.363548 3.659470 2.394707 1.774261 1.777956 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 -1.470023 -0.976519 0.351689 2 6 0 -0.517515 0.035696 -0.438515 3 6 0 -0.653083 1.471174 0.038997 4 1 0 -0.009941 2.148073 -0.527092 5 1 0 -1.681010 1.808246 -0.091230 6 1 0 -0.410582 1.572299 1.099421 7 6 0 0.782106 -0.578765 -0.407648 8 6 0 1.948716 -0.073191 0.276315 9 1 0 2.809332 -0.733923 0.261690 10 1 0 2.202688 0.912171 -0.154866 11 1 0 1.672918 0.211641 1.306824 12 1 0 0.863516 -1.535261 -0.925262 13 1 0 -0.868964 -0.095958 -1.479764 14 1 0 -1.425964 -1.987699 -0.049415 15 1 0 -1.214825 -0.984198 1.410166 16 1 0 -2.478377 -0.585771 0.224494 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6325610 3.8213924 2.8366517 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 184.8632137982 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= 1.85D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999889 -0.007277 -0.002125 -0.012833 Ang= -1.71 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) = -196.905649025 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000645134 0.002691180 -0.000186804 2 6 -0.004172703 -0.003697814 0.003163282 3 6 0.001773128 0.000743947 0.000061656 4 1 -0.000239624 0.000038016 -0.000104956 5 1 -0.000248079 -0.000120214 -0.000102695 6 1 -0.000011993 -0.000013143 0.000033780 7 6 0.001366087 0.000070069 -0.003233510 8 6 0.002589514 0.000484932 -0.000879903 9 1 -0.000189319 0.000124461 0.000317449 10 1 -0.001146904 -0.000473665 0.000522854 11 1 -0.001031749 -0.000014168 0.000098073 12 1 -0.000136284 0.000033770 0.000288664 13 1 0.002077775 0.000454346 -0.000085353 14 1 -0.000016400 -0.000008182 -0.000213764 15 1 -0.000061229 0.000013514 -0.000113709 16 1 0.000092915 -0.000327048 0.000434935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004172703 RMS 0.001296848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374352 RMS 0.000628816 Search for a local minimum. Step number 9 out of a maximum of 82 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 5 4 6 3 7 8 9 DE= -1.71D-04 DEPred=-1.56D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 6.0000D-01 8.9359D-01 Trust test= 1.09D+00 RLast= 2.98D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00079 0.00237 0.00240 0.00365 0.01994 Eigenvalues --- 0.02943 0.04299 0.05274 0.05406 0.05561 Eigenvalues --- 0.06019 0.06092 0.06765 0.07324 0.14117 Eigenvalues --- 0.15684 0.15998 0.16000 0.16002 0.16062 Eigenvalues --- 0.16123 0.16240 0.16508 0.16610 0.17784 Eigenvalues --- 0.20245 0.22583 0.26466 0.30365 0.30829 Eigenvalues --- 0.34201 0.34714 0.34802 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34830 0.34904 Eigenvalues --- 0.35902 0.37648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-5.40463559D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.10729598 RMS(Int)= 0.00935859 Iteration 2 RMS(Cart)= 0.01581953 RMS(Int)= 0.00072254 Iteration 3 RMS(Cart)= 0.00017005 RMS(Int)= 0.00071001 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00071001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02136 0.00030 0.03484 0.02217 0.05701 3.07837 R2 2.05738 0.00008 -0.00163 -0.00088 -0.00251 2.05487 R3 2.05760 0.00002 -0.00177 -0.00078 -0.00255 2.05505 R4 2.05767 0.00016 -0.00144 -0.00002 -0.00146 2.05621 R5 2.87026 0.00108 -0.00720 -0.00288 -0.01008 2.86019 R6 2.71722 -0.00161 0.00094 -0.01077 -0.00983 2.70739 R7 2.09158 -0.00156 -0.00809 -0.00880 -0.01690 2.07469 R8 2.06342 -0.00012 0.00096 0.00025 0.00121 2.06464 R9 2.05903 0.00005 -0.00013 0.00037 0.00024 2.05927 R10 2.06450 -0.00003 -0.00034 0.00027 -0.00007 2.06443 R11 2.72828 0.00021 0.00171 0.00047 0.00219 2.73046 R12 2.06096 0.00007 -0.00216 -0.00051 -0.00267 2.05829 R13 2.05054 0.00028 -0.00085 -0.00006 -0.00091 2.04963 R14 2.08843 0.00012 0.00200 0.00264 0.00464 2.09307 R15 2.08654 -0.00088 -0.00200 -0.00276 -0.00476 2.08178 A1 1.96255 0.00038 -0.00624 0.00078 -0.00560 1.95695 A2 1.92335 0.00025 -0.00155 0.00124 -0.00036 1.92299 A3 1.84084 -0.00087 -0.01696 -0.02035 -0.03755 1.80329 A4 1.91996 -0.00019 0.00775 0.00607 0.01383 1.93379 A5 1.90470 0.00017 0.00771 0.00422 0.01159 1.91630 A6 1.91042 0.00026 0.00904 0.00736 0.01626 1.92668 A7 1.97119 0.00096 -0.01107 -0.01151 -0.02366 1.94753 A8 1.83103 -0.00237 -0.02325 -0.04314 -0.06682 1.76421 A9 1.77265 0.00062 -0.01621 -0.00250 -0.01677 1.75588 A10 2.06894 0.00054 0.00441 0.00042 0.00101 2.06995 A11 1.96042 -0.00086 0.01655 0.01657 0.03142 1.99183 A12 1.83005 0.00107 0.02740 0.03988 0.06564 1.89569 A13 1.95015 -0.00030 0.00128 -0.00539 -0.00411 1.94604 A14 1.91665 -0.00036 0.00461 -0.00037 0.00423 1.92088 A15 1.95285 0.00017 0.00050 0.00587 0.00636 1.95921 A16 1.87751 0.00026 -0.00112 0.00099 -0.00012 1.87739 A17 1.89135 0.00010 -0.00333 -0.00067 -0.00399 1.88736 A18 1.87212 0.00016 -0.00221 -0.00041 -0.00265 1.86947 A19 2.20293 -0.00030 -0.00747 -0.00352 -0.01130 2.19163 A20 2.01758 0.00033 0.00673 0.00258 0.00899 2.02656 A21 2.06195 -0.00002 -0.00011 0.00049 0.00008 2.06203 A22 2.00563 0.00003 -0.00385 0.00071 -0.00361 2.00203 A23 1.88924 -0.00093 -0.00925 -0.01105 -0.02043 1.86881 A24 1.90778 0.00024 0.01486 0.01294 0.02759 1.93537 A25 1.93413 -0.00016 -0.00673 -0.00932 -0.01641 1.91772 A26 1.94740 -0.00008 0.01268 0.00745 0.01968 1.96709 A27 1.76352 0.00098 -0.00850 -0.00140 -0.00971 1.75381 D1 3.06125 -0.00001 -0.00182 0.01452 0.01201 3.07326 D2 -0.94407 -0.00048 -0.02268 -0.02696 -0.04899 -0.99306 D3 0.95803 0.00016 -0.00611 0.00193 -0.00387 0.95416 D4 -1.07308 0.00019 0.00264 0.02383 0.02565 -1.04742 D5 1.20479 -0.00028 -0.01822 -0.01765 -0.03534 1.16944 D6 3.10689 0.00036 -0.00165 0.01125 0.00977 3.11667 D7 0.98719 0.00013 0.00292 0.02168 0.02376 1.01095 D8 -3.01813 -0.00034 -0.01794 -0.01980 -0.03724 -3.05537 D9 -1.11603 0.00030 -0.00137 0.00909 0.00788 -1.10814 D10 -3.12102 -0.00092 -0.03596 -0.03789 -0.07398 3.08819 D11 -1.03911 -0.00103 -0.03351 -0.04032 -0.07397 -1.11308 D12 1.03778 -0.00096 -0.03292 -0.03736 -0.07040 0.96738 D13 1.01108 0.00111 0.00396 0.03405 0.03828 1.04936 D14 3.09299 0.00100 0.00641 0.03161 0.03829 3.13128 D15 -1.11331 0.00107 0.00700 0.03458 0.04186 -1.07145 D16 -1.12872 -0.00008 -0.05268 -0.03766 -0.09048 -1.21920 D17 0.95319 -0.00018 -0.05023 -0.04010 -0.09048 0.86271 D18 3.03007 -0.00011 -0.04964 -0.03713 -0.08690 2.94317 D19 -1.98943 -0.00006 0.24093 -0.00291 0.23706 -1.75237 D20 1.11018 0.00012 0.21115 -0.01552 0.19456 1.30473 D21 0.22986 -0.00045 0.20833 -0.05641 0.15160 0.38146 D22 -2.95372 -0.00027 0.17855 -0.06902 0.10910 -2.84462 D23 2.43368 -0.00028 0.25692 0.00095 0.25932 2.69300 D24 -0.74990 -0.00010 0.22714 -0.01166 0.21683 -0.53308 D25 3.03929 0.00031 -0.08174 -0.08842 -0.17008 2.86922 D26 -1.07178 -0.00061 -0.10081 -0.10889 -0.20942 -1.28120 D27 0.83446 0.00018 -0.10810 -0.10980 -0.21808 0.61638 D28 -0.05935 0.00012 -0.05137 -0.07556 -0.12698 -0.18633 D29 2.11275 -0.00080 -0.07044 -0.09604 -0.16632 1.94643 D30 -2.26419 -0.00001 -0.07773 -0.09695 -0.17498 -2.43917 Item Value Threshold Converged? Maximum Force 0.002374 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.432640 0.001800 NO RMS Displacement 0.118355 0.001200 NO Predicted change in Energy=-3.720695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024037 0.257656 0.079931 2 6 0 0.078514 -0.018245 1.682120 3 6 0 1.515508 -0.183025 2.127892 4 1 0 1.586454 -0.314383 3.210203 5 1 0 1.953155 -1.064628 1.660202 6 1 0 2.136191 0.671152 1.847573 7 6 0 -0.678286 1.082461 2.200095 8 6 0 -0.124505 2.298436 2.750062 9 1 0 -0.831025 3.115843 2.845281 10 1 0 0.294125 2.044837 3.743655 11 1 0 0.792980 2.589633 2.214326 12 1 0 -1.760077 1.012420 2.094384 13 1 0 -0.525710 -0.930760 1.769079 14 1 0 -1.055120 0.309644 -0.261514 15 1 0 0.514914 1.165842 -0.179587 16 1 0 0.465107 -0.611116 -0.355886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.629003 0.000000 3 C 2.599721 1.513545 0.000000 4 H 3.566443 2.167168 1.092559 0.000000 5 H 2.855692 2.147016 1.089721 1.760637 0.000000 6 H 2.821724 2.176392 1.092449 1.769252 1.755432 7 C 2.367159 1.432689 2.533655 2.846145 3.438890 8 C 3.362214 2.559049 3.038814 3.156887 4.100569 9 H 4.058032 3.464493 4.111375 4.212342 5.160660 10 H 4.088779 2.924504 3.010953 2.742372 4.094134 11 H 3.265161 2.755855 2.866558 3.170912 3.873846 12 H 2.764332 2.147708 3.487073 3.768916 4.276767 13 H 2.125379 1.097877 2.203277 2.630208 2.484864 14 H 1.087391 2.273841 3.544025 4.406829 3.825093 15 H 1.087483 2.249103 2.853961 3.850967 3.229297 16 H 1.088101 2.157410 2.730524 3.749995 2.546482 6 7 8 9 10 6 H 0.000000 7 C 2.866135 0.000000 8 C 2.928018 1.444899 0.000000 9 H 3.971940 2.138746 1.084616 0.000000 10 H 2.979151 2.062602 1.107605 1.794462 0.000000 11 H 2.370505 2.106275 1.101630 1.819999 1.698383 12 H 3.918965 1.089198 2.181478 2.418961 2.829439 13 H 3.107733 2.064489 3.398677 4.198384 3.664050 14 H 3.842318 2.607444 3.727053 4.192511 4.568668 15 H 2.642468 2.663375 3.205382 3.842380 4.026563 16 H 3.048273 3.272398 4.296516 5.081108 4.887694 11 12 13 14 15 11 H 0.000000 12 H 3.003347 0.000000 13 H 3.785546 2.324959 0.000000 14 H 3.839740 2.557560 2.437660 0.000000 15 H 2.799165 3.220259 3.045643 1.790194 0.000000 16 H 4.118044 3.686616 2.366299 1.779830 1.786377 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 -1.288339 -1.099924 0.391490 2 6 0 -0.536973 0.044596 -0.491218 3 6 0 -0.778491 1.429050 0.070721 4 1 0 -0.230650 2.190005 -0.490084 5 1 0 -1.838115 1.676557 0.012178 6 1 0 -0.488022 1.505715 1.121052 7 6 0 0.803076 -0.461659 -0.515175 8 6 0 1.889492 -0.004112 0.320339 9 1 0 2.746473 -0.668089 0.353635 10 1 0 2.197219 0.989093 -0.061287 11 1 0 1.525107 0.270480 1.323041 12 1 0 0.982329 -1.312887 -1.170637 13 1 0 -0.993855 -0.126446 -1.474751 14 1 0 -1.177347 -2.090630 -0.042795 15 1 0 -0.922747 -1.084057 1.415555 16 1 0 -2.332986 -0.797441 0.357151 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3692436 3.9558735 2.9639520 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 185.5155487771 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= 1.98D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999107 -0.017104 -0.006968 -0.038009 Ang= -4.84 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) = -196.906096493 A.U. after 11 cycles NFock= 11 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 -0.001834775 0.004771587 0.005294184 2 6 -0.006090822 -0.004010328 -0.001223146 3 6 0.005435652 -0.000334375 0.001248837 4 1 -0.000625710 -0.000148070 -0.000512112 5 1 -0.000517373 -0.000255883 -0.000237135 6 1 -0.000286773 -0.000134614 0.000060441 7 6 0.001803245 0.000375773 -0.007916954 8 6 0.006245751 -0.000001279 -0.000582667 9 1 -0.000378982 0.000738008 0.000800781 10 1 -0.003039195 -0.000574851 0.001598184 11 1 -0.002868908 0.000520907 -0.000180268 12 1 -0.000882029 0.000044370 0.000950262 13 1 0.002771334 -0.000168462 0.002966335 14 1 -0.000075679 -0.000045764 -0.001175858 15 1 0.000092548 -0.000054991 -0.000981370 16 1 0.000251714 -0.000722028 -0.000109516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007916954 RMS 0.002457067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005232707 RMS 0.001417097 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.47D-04 DEPred=-3.72D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-01 DXNew= 1.0091D+00 2.1376D+00 Trust test= 1.20D+00 RLast= 7.13D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.00237 0.00241 0.00468 0.02014 Eigenvalues --- 0.02648 0.04300 0.05275 0.05441 0.05530 Eigenvalues --- 0.05947 0.06305 0.06688 0.07633 0.13895 Eigenvalues --- 0.15573 0.15912 0.15990 0.16000 0.16037 Eigenvalues --- 0.16110 0.16151 0.16461 0.16713 0.17235 Eigenvalues --- 0.19633 0.23007 0.26882 0.30425 0.32352 Eigenvalues --- 0.34175 0.34715 0.34802 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34845 0.34935 Eigenvalues --- 0.36669 0.39310 RFO step: Lambda=-8.01793301D-04 EMin= 7.48067106D-04 Quartic linear search produced a step of -0.05369. Iteration 1 RMS(Cart)= 0.04929949 RMS(Int)= 0.00201240 Iteration 2 RMS(Cart)= 0.00218712 RMS(Int)= 0.00014534 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00014529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07837 -0.00221 -0.00306 0.02551 0.02245 3.10082 R2 2.05487 0.00044 0.00013 -0.00061 -0.00047 2.05440 R3 2.05505 0.00023 0.00014 -0.00118 -0.00104 2.05401 R4 2.05621 0.00073 0.00008 0.00035 0.00043 2.05664 R5 2.86019 0.00406 0.00054 0.00255 0.00310 2.86328 R6 2.70739 -0.00154 0.00053 -0.00799 -0.00746 2.69993 R7 2.07469 -0.00115 0.00091 -0.01061 -0.00971 2.06498 R8 2.06464 -0.00053 -0.00007 -0.00010 -0.00017 2.06447 R9 2.05927 0.00010 -0.00001 0.00020 0.00019 2.05946 R10 2.06443 -0.00028 0.00000 -0.00081 -0.00081 2.06362 R11 2.73046 0.00118 -0.00012 0.00448 0.00436 2.73482 R12 2.05829 0.00078 0.00014 -0.00050 -0.00036 2.05793 R13 2.04963 0.00087 0.00005 0.00119 0.00124 2.05087 R14 2.09307 0.00042 -0.00025 0.00243 0.00218 2.09525 R15 2.08178 -0.00217 0.00026 -0.00656 -0.00631 2.07547 A1 1.95695 0.00144 0.00030 0.00002 0.00030 1.95724 A2 1.92299 0.00120 0.00002 0.00481 0.00483 1.92782 A3 1.80329 -0.00081 0.00202 -0.01900 -0.01699 1.78630 A4 1.93379 -0.00101 -0.00074 0.00538 0.00462 1.93841 A5 1.91630 -0.00047 -0.00062 0.00276 0.00211 1.91841 A6 1.92668 -0.00033 -0.00087 0.00467 0.00381 1.93049 A7 1.94753 0.00186 0.00127 -0.00999 -0.00909 1.93844 A8 1.76421 -0.00523 0.00359 -0.04613 -0.04266 1.72155 A9 1.75588 0.00231 0.00090 0.01414 0.01535 1.77123 A10 2.06995 0.00272 -0.00005 -0.00022 -0.00094 2.06901 A11 1.99183 -0.00268 -0.00169 0.00557 0.00381 1.99564 A12 1.89569 0.00078 -0.00352 0.03229 0.02897 1.92466 A13 1.94604 -0.00069 0.00022 -0.00291 -0.00269 1.94335 A14 1.92088 -0.00075 -0.00023 -0.00040 -0.00063 1.92025 A15 1.95921 0.00015 -0.00034 0.00053 0.00019 1.95940 A16 1.87739 0.00051 0.00001 0.00087 0.00087 1.87826 A17 1.88736 0.00042 0.00021 -0.00001 0.00020 1.88756 A18 1.86947 0.00042 0.00014 0.00214 0.00229 1.87176 A19 2.19163 0.00155 0.00061 -0.00361 -0.00299 2.18864 A20 2.02656 -0.00027 -0.00048 0.00635 0.00588 2.03244 A21 2.06203 -0.00121 -0.00000 -0.00259 -0.00258 2.05945 A22 2.00203 0.00015 0.00019 -0.00754 -0.00756 1.99447 A23 1.86881 -0.00187 0.00110 -0.02071 -0.01978 1.84903 A24 1.93537 0.00071 -0.00148 0.02305 0.02156 1.95693 A25 1.91772 -0.00079 0.00088 -0.01768 -0.01717 1.90055 A26 1.96709 -0.00062 -0.00106 0.00810 0.00698 1.97406 A27 1.75381 0.00259 0.00052 0.01483 0.01543 1.76924 D1 3.07326 -0.00091 -0.00064 0.00914 0.00830 3.08156 D2 -0.99306 0.00002 0.00263 -0.02623 -0.02338 -1.01643 D3 0.95416 0.00004 0.00021 -0.00095 -0.00077 0.95339 D4 -1.04742 -0.00030 -0.00138 0.01967 0.01811 -1.02931 D5 1.16944 0.00062 0.00190 -0.01570 -0.01357 1.15588 D6 3.11667 0.00065 -0.00052 0.00958 0.00904 3.12570 D7 1.01095 -0.00057 -0.00128 0.01703 0.01555 1.02650 D8 -3.05537 0.00035 0.00200 -0.01834 -0.01613 -3.07149 D9 -1.10814 0.00037 -0.00042 0.00694 0.00648 -1.10167 D10 3.08819 -0.00182 0.00397 -0.03782 -0.03390 3.05429 D11 -1.11308 -0.00211 0.00397 -0.03885 -0.03493 -1.14801 D12 0.96738 -0.00198 0.00378 -0.03608 -0.03235 0.93503 D13 1.04936 0.00176 -0.00206 0.03258 0.03053 1.07990 D14 3.13128 0.00147 -0.00206 0.03154 0.02950 -3.12241 D15 -1.07145 0.00160 -0.00225 0.03432 0.03208 -1.03937 D16 -1.21920 0.00064 0.00486 -0.02309 -0.01819 -1.23739 D17 0.86271 0.00035 0.00486 -0.02413 -0.01922 0.84349 D18 2.94317 0.00048 0.00467 -0.02135 -0.01664 2.92653 D19 -1.75237 -0.00091 -0.01273 0.06046 0.04750 -1.70487 D20 1.30473 0.00004 -0.01045 0.06262 0.05196 1.35669 D21 0.38146 -0.00099 -0.00814 0.01214 0.00401 0.38547 D22 -2.84462 -0.00004 -0.00586 0.01430 0.00847 -2.83615 D23 2.69300 -0.00156 -0.01392 0.05402 0.04029 2.73330 D24 -0.53308 -0.00062 -0.01164 0.05618 0.04475 -0.48833 D25 2.86922 0.00098 0.00913 -0.09396 -0.08496 2.78426 D26 -1.28120 -0.00131 0.01124 -0.13677 -0.12536 -1.40656 D27 0.61638 0.00108 0.01171 -0.11958 -0.10793 0.50845 D28 -0.18633 -0.00003 0.00682 -0.09655 -0.08985 -0.27618 D29 1.94643 -0.00232 0.00893 -0.13937 -0.13025 1.81619 D30 -2.43917 0.00007 0.00940 -0.12217 -0.11282 -2.55200 Item Value Threshold Converged? Maximum Force 0.005233 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.234588 0.001800 NO RMS Displacement 0.049540 0.001200 NO Predicted change in Energy=-4.282534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036826 0.289675 0.098510 2 6 0 0.075847 -0.045803 1.700776 3 6 0 1.522701 -0.192829 2.125957 4 1 0 1.607754 -0.328799 3.206590 5 1 0 1.965212 -1.066454 1.647764 6 1 0 2.126926 0.671770 1.843306 7 6 0 -0.674878 1.060341 2.204921 8 6 0 -0.112590 2.293590 2.712199 9 1 0 -0.805042 3.129200 2.721142 10 1 0 0.204048 2.078544 3.752794 11 1 0 0.848584 2.535388 2.238989 12 1 0 -1.758731 0.985299 2.130283 13 1 0 -0.510269 -0.965279 1.772273 14 1 0 -1.069357 0.339700 -0.238026 15 1 0 0.495276 1.208079 -0.135636 16 1 0 0.459532 -0.566651 -0.354027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.640883 0.000000 3 C 2.602975 1.515183 0.000000 4 H 3.570339 2.166633 1.092469 0.000000 5 H 2.871834 2.148078 1.089820 1.761208 0.000000 6 H 2.805732 2.177648 1.092021 1.768961 1.756647 7 C 2.331953 1.428742 2.531012 2.853675 3.435660 8 C 3.294357 2.555630 3.033172 3.175048 4.091476 9 H 3.940972 3.449312 4.099817 4.244408 5.141007 10 H 4.075766 2.956360 3.089430 2.839724 4.174191 11 H 3.226272 2.747607 2.812539 3.117075 3.817024 12 H 2.752627 2.147866 3.486517 3.770744 4.279050 13 H 2.144887 1.092740 2.203347 2.635980 2.480674 14 H 1.087142 2.284526 3.548347 4.413524 3.839541 15 H 1.086933 2.262863 2.851832 3.843186 3.242642 16 H 1.088327 2.154232 2.724040 3.748731 2.554220 6 7 8 9 10 6 H 0.000000 7 C 2.851642 0.000000 8 C 2.898397 1.447205 0.000000 9 H 3.925047 2.136260 1.085271 0.000000 10 H 3.053297 2.050649 1.108757 1.785061 0.000000 11 H 2.294297 2.120817 1.098294 1.821967 1.707553 12 H 3.908835 1.089008 2.181750 2.419700 2.771323 13 H 3.104798 2.077839 3.414943 4.213312 3.701023 14 H 3.828633 2.577387 3.665639 4.075273 4.535613 15 H 2.620328 2.620933 3.107732 3.680043 3.995299 16 H 3.023600 3.237623 4.232026 4.971431 4.891657 11 12 13 14 15 11 H 0.000000 12 H 3.035241 0.000000 13 H 3.784042 2.343413 0.000000 14 H 3.825591 2.549691 2.461068 0.000000 15 H 2.743250 3.203836 3.061817 1.792384 0.000000 16 H 4.061741 3.674376 2.370775 1.781132 1.788474 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 -1.210418 -1.145756 0.400346 2 6 0 -0.548163 0.046502 -0.512034 3 6 0 -0.826770 1.409743 0.087745 4 1 0 -0.314794 2.200042 -0.466148 5 1 0 -1.895249 1.621488 0.052783 6 1 0 -0.518344 1.472598 1.133418 7 6 0 0.799983 -0.425933 -0.536748 8 6 0 1.865073 0.032824 0.329005 9 1 0 2.699929 -0.655549 0.412510 10 1 0 2.226742 0.984117 -0.110974 11 1 0 1.488659 0.373936 1.302763 12 1 0 1.013523 -1.247866 -1.218485 13 1 0 -1.027989 -0.127021 -1.478335 14 1 0 -1.072485 -2.127573 -0.045621 15 1 0 -0.811914 -1.116378 1.411165 16 1 0 -2.266315 -0.882078 0.397035 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2838081 4.0224921 3.0125556 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 185.8354741378 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= 1.97D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999869 -0.004076 -0.003485 -0.015240 Ang= -1.85 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) = -196.906810735 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 -0.002494027 0.003531558 0.006734029 2 6 -0.002418267 -0.000951965 -0.002435934 3 6 0.004708466 -0.001069841 0.000896043 4 1 -0.000669142 -0.000227487 -0.000505634 5 1 -0.000433317 -0.000174291 -0.000189497 6 1 -0.000139036 -0.000311118 0.000062323 7 6 0.001579340 0.000316535 -0.006934638 8 6 0.005684813 -0.000400831 -0.000374919 9 1 -0.000346005 0.001040636 0.000760229 10 1 -0.003322414 -0.000415723 0.001519439 11 1 -0.002915035 0.000602993 -0.000477498 12 1 -0.000898322 0.000029260 0.001027581 13 1 0.001179550 -0.001136802 0.002685861 14 1 -0.000026136 -0.000091014 -0.001403565 15 1 0.000227385 -0.000094473 -0.000976284 16 1 0.000282147 -0.000647437 -0.000387538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934638 RMS 0.002165391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005103558 RMS 0.001460476 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.14D-04 DEPred=-4.28D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 1.6971D+00 9.2772D-01 Trust test= 1.67D+00 RLast= 3.09D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00236 0.00238 0.00367 0.02028 Eigenvalues --- 0.02147 0.03388 0.05282 0.05411 0.05522 Eigenvalues --- 0.05775 0.05938 0.06403 0.08064 0.13220 Eigenvalues --- 0.15219 0.15482 0.15970 0.15997 0.16002 Eigenvalues --- 0.16099 0.16128 0.16359 0.16438 0.16870 Eigenvalues --- 0.17396 0.23725 0.25535 0.28564 0.30626 Eigenvalues --- 0.33838 0.34613 0.34730 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34818 0.34888 Eigenvalues --- 0.35260 0.39521 RFO step: Lambda=-2.33247004D-03 EMin= 6.05597545D-04 Quartic linear search produced a step of 1.75181. Iteration 1 RMS(Cart)= 0.10929164 RMS(Int)= 0.02095656 Iteration 2 RMS(Cart)= 0.02384160 RMS(Int)= 0.00157080 Iteration 3 RMS(Cart)= 0.00093778 RMS(Int)= 0.00126353 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00126353 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10082 -0.00318 0.03933 -0.02070 0.01863 3.11945 R2 2.05440 0.00046 -0.00083 0.00229 0.00147 2.05587 R3 2.05401 0.00024 -0.00182 0.00070 -0.00112 2.05288 R4 2.05664 0.00080 0.00075 0.00440 0.00515 2.06179 R5 2.86328 0.00356 0.00542 0.01952 0.02495 2.88823 R6 2.69993 -0.00056 -0.01307 -0.00890 -0.02197 2.67796 R7 2.06498 0.00050 -0.01700 0.00366 -0.01335 2.05163 R8 2.06447 -0.00052 -0.00030 -0.00236 -0.00265 2.06181 R9 2.05946 0.00005 0.00033 0.00012 0.00045 2.05991 R10 2.06362 -0.00034 -0.00142 -0.00235 -0.00377 2.05985 R11 2.73482 0.00086 0.00764 0.00598 0.01361 2.74843 R12 2.05793 0.00082 -0.00063 0.00335 0.00272 2.06065 R13 2.05087 0.00103 0.00217 0.00662 0.00879 2.05965 R14 2.09525 0.00056 0.00381 0.00224 0.00606 2.10130 R15 2.07547 -0.00221 -0.01105 -0.01407 -0.02512 2.05036 A1 1.95724 0.00175 0.00052 0.01784 0.01802 1.97526 A2 1.92782 0.00103 0.00845 0.01280 0.02095 1.94877 A3 1.78630 -0.00047 -0.02977 -0.00065 -0.03030 1.75600 A4 1.93841 -0.00105 0.00810 -0.00436 0.00313 1.94153 A5 1.91841 -0.00072 0.00370 -0.01248 -0.00872 1.90969 A6 1.93049 -0.00051 0.00668 -0.01341 -0.00654 1.92396 A7 1.93844 0.00197 -0.01592 0.01820 0.00070 1.93914 A8 1.72155 -0.00510 -0.07473 -0.04251 -0.11682 1.60474 A9 1.77123 0.00192 0.02688 0.04558 0.07436 1.84559 A10 2.06901 0.00347 -0.00165 0.02446 0.01865 2.08766 A11 1.99564 -0.00268 0.00667 -0.02996 -0.02482 1.97082 A12 1.92466 0.00007 0.05075 -0.01103 0.04229 1.96695 A13 1.94335 -0.00080 -0.00472 -0.00898 -0.01376 1.92959 A14 1.92025 -0.00066 -0.00110 -0.00910 -0.01026 1.91000 A15 1.95940 0.00043 0.00033 0.00051 0.00084 1.96024 A16 1.87826 0.00047 0.00153 0.00277 0.00417 1.88243 A17 1.88756 0.00039 0.00035 0.00734 0.00769 1.89525 A18 1.87176 0.00023 0.00400 0.00840 0.01242 1.88418 A19 2.18864 0.00298 -0.00523 0.02302 0.01709 2.20573 A20 2.03244 -0.00099 0.01030 -0.00378 0.00583 2.03828 A21 2.05945 -0.00193 -0.00452 -0.01510 -0.02032 2.03913 A22 1.99447 0.00041 -0.01324 -0.01010 -0.02549 1.96898 A23 1.84903 -0.00202 -0.03466 -0.03541 -0.07212 1.77690 A24 1.95693 0.00065 0.03777 0.02552 0.06312 2.02005 A25 1.90055 -0.00092 -0.03007 -0.03286 -0.06799 1.83256 A26 1.97406 -0.00077 0.01222 -0.00928 0.00235 1.97641 A27 1.76924 0.00273 0.02704 0.06598 0.09359 1.86284 D1 3.08156 -0.00133 0.01455 -0.00880 0.00463 3.08620 D2 -1.01643 0.00066 -0.04095 0.00344 -0.03564 -1.05208 D3 0.95339 -0.00024 -0.00135 -0.00882 -0.01143 0.94197 D4 -1.02931 -0.00065 0.03173 0.00815 0.03914 -0.99017 D5 1.15588 0.00135 -0.02377 0.02040 -0.00113 1.15474 D6 3.12570 0.00044 0.01583 0.00814 0.02308 -3.13440 D7 1.02650 -0.00103 0.02724 -0.00201 0.02425 1.05075 D8 -3.07149 0.00097 -0.02825 0.01023 -0.01603 -3.08752 D9 -1.10167 0.00006 0.01135 -0.00203 0.00819 -1.09348 D10 3.05429 -0.00143 -0.05938 -0.00096 -0.06059 2.99370 D11 -1.14801 -0.00178 -0.06120 -0.00913 -0.07050 -1.21851 D12 0.93503 -0.00166 -0.05668 -0.00435 -0.06125 0.87378 D13 1.07990 0.00151 0.05349 0.02509 0.07872 1.15862 D14 -3.12241 0.00116 0.05167 0.01692 0.06881 -3.05360 D15 -1.03937 0.00128 0.05619 0.02170 0.07807 -0.96130 D16 -1.23739 0.00063 -0.03186 0.05005 0.01819 -1.21920 D17 0.84349 0.00028 -0.03367 0.04188 0.00828 0.85177 D18 2.92653 0.00040 -0.02915 0.04666 0.01754 2.94406 D19 -1.70487 -0.00121 0.08320 -0.15554 -0.07372 -1.77860 D20 1.35669 -0.00034 0.09102 -0.09384 -0.00370 1.35299 D21 0.38547 -0.00073 0.00703 -0.15145 -0.14466 0.24081 D22 -2.83615 0.00014 0.01484 -0.08974 -0.07464 -2.91079 D23 2.73330 -0.00116 0.07058 -0.18456 -0.11312 2.62018 D24 -0.48833 -0.00029 0.07839 -0.12285 -0.04309 -0.53142 D25 2.78426 0.00087 -0.14883 0.02977 -0.12131 2.66295 D26 -1.40656 -0.00141 -0.21960 -0.04131 -0.25873 -1.66529 D27 0.50845 0.00099 -0.18908 0.02837 -0.16139 0.34706 D28 -0.27618 -0.00005 -0.15740 -0.03331 -0.19245 -0.46863 D29 1.81619 -0.00234 -0.22817 -0.10439 -0.32987 1.48631 D30 -2.55200 0.00007 -0.19764 -0.03470 -0.23253 -2.78453 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.648025 0.001800 NO RMS Displacement 0.124523 0.001200 NO Predicted change in Energy=-2.159336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089860 0.324925 0.139833 2 6 0 0.096402 -0.082265 1.728685 3 6 0 1.574901 -0.209191 2.094593 4 1 0 1.693838 -0.329907 3.172417 5 1 0 1.993697 -1.091886 1.611182 6 1 0 2.155949 0.656146 1.775633 7 6 0 -0.635633 1.053570 2.155558 8 6 0 -0.080127 2.287762 2.687991 9 1 0 -0.720064 3.151476 2.507974 10 1 0 -0.138872 2.109550 3.784006 11 1 0 0.963751 2.472810 2.457105 12 1 0 -1.721235 0.999915 2.067984 13 1 0 -0.453143 -1.009097 1.861649 14 1 0 -1.131381 0.370690 -0.171139 15 1 0 0.433968 1.245335 -0.102208 16 1 0 0.395998 -0.524062 -0.343446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.650741 0.000000 3 C 2.622555 1.528384 0.000000 4 H 3.578680 2.167370 1.091065 0.000000 5 H 2.917778 2.152410 1.090058 1.762947 0.000000 6 H 2.798072 2.188422 1.090028 1.771117 1.763232 7 C 2.211773 1.417116 2.546516 2.893864 3.436961 8 C 3.216510 2.562901 3.053852 3.199033 4.108806 9 H 3.740941 3.425053 4.090456 4.288174 5.116137 10 H 4.057990 3.013926 3.341810 3.111884 4.417941 11 H 3.330654 2.794870 2.774536 2.983274 3.805710 12 H 2.614337 2.142438 3.511005 3.827652 4.287775 13 H 2.208221 1.085678 2.192504 2.605559 2.461018 14 H 1.087917 2.306935 3.576838 4.433066 3.883543 15 H 1.086340 2.286622 2.871116 3.846015 3.291057 16 H 1.091053 2.139783 2.726351 3.752783 2.587592 6 7 8 9 10 6 H 0.000000 7 C 2.845210 0.000000 8 C 2.914550 1.454408 0.000000 9 H 3.877428 2.128975 1.089921 0.000000 10 H 3.378187 2.003424 1.111962 1.746898 0.000000 11 H 2.277281 2.159445 1.085003 1.816152 1.763066 12 H 3.903357 1.090448 2.176280 2.413534 2.584549 13 H 3.096416 2.091478 3.419249 4.218927 3.676980 14 H 3.831181 2.474997 3.599296 3.883246 4.433044 15 H 2.615081 2.505659 3.022608 3.431940 4.022148 16 H 2.996801 3.130209 4.162051 4.783908 4.925227 11 12 13 14 15 11 H 0.000000 12 H 3.087067 0.000000 13 H 3.806025 2.384693 0.000000 14 H 3.964361 2.399484 2.548735 0.000000 15 H 2.887464 3.068365 3.118680 1.794456 0.000000 16 H 4.140854 3.552489 2.412208 1.778527 1.786170 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 -1.058004 -1.230916 0.399589 2 6 0 -0.569884 0.040922 -0.532675 3 6 0 -0.944234 1.373677 0.115077 4 1 0 -0.490137 2.204267 -0.427454 5 1 0 -2.026021 1.502953 0.079695 6 1 0 -0.633186 1.428603 1.158338 7 6 0 0.778070 -0.395669 -0.507678 8 6 0 1.846177 0.149157 0.315497 9 1 0 2.623624 -0.581831 0.537219 10 1 0 2.322640 0.873897 -0.380343 11 1 0 1.528916 0.714064 1.185817 12 1 0 1.037506 -1.227250 -1.163608 13 1 0 -1.039845 -0.105647 -1.500327 14 1 0 -0.857067 -2.197981 -0.056451 15 1 0 -0.644059 -1.175040 1.402415 16 1 0 -2.135117 -1.059061 0.425842 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1854351 4.1232375 3.0369964 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 186.1980328801 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= 1.96D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999448 0.002502 -0.007383 -0.032301 Ang= 3.81 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) = -196.908235655 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.002530448 -0.001523131 0.003650060 2 6 0.010152384 0.003270357 -0.000306955 3 6 -0.003832046 -0.001197779 -0.001237272 4 1 -0.000045188 -0.000247071 0.000215626 5 1 0.000199541 0.000302769 0.000106200 6 1 0.000389973 -0.000046602 -0.000082961 7 6 0.000207175 0.001711529 0.002871197 8 6 -0.006566073 0.000147532 -0.000980053 9 1 0.001229062 0.000990334 -0.000822971 10 1 0.000372711 -0.000011688 0.000008659 11 1 0.001889034 -0.000564485 -0.000192808 12 1 0.000524597 -0.000463279 0.001388476 13 1 -0.003534424 -0.002324044 -0.002653987 14 1 0.000499406 -0.000445696 -0.000943456 15 1 0.000772038 -0.000017157 -0.000488492 16 1 0.000272257 0.000418411 -0.000531261 ------------------------------------------------------------------- Cartesian Forces: Max 0.010152384 RMS 0.002266481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003447964 RMS 0.001104593 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.42D-03 DEPred=-2.16D-03 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 1.6971D+00 1.9891D+00 Trust test= 6.60D-01 RLast= 6.63D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00237 0.00238 0.00527 0.02112 Eigenvalues --- 0.02423 0.03736 0.05150 0.05340 0.05502 Eigenvalues --- 0.05647 0.06302 0.06516 0.08399 0.13178 Eigenvalues --- 0.14437 0.14824 0.15803 0.16000 0.16004 Eigenvalues --- 0.16093 0.16148 0.16224 0.16427 0.16698 Eigenvalues --- 0.17144 0.23298 0.24894 0.29424 0.30574 Eigenvalues --- 0.34031 0.34685 0.34730 0.34809 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34858 0.34892 Eigenvalues --- 0.35278 0.39318 RFO step: Lambda=-1.34818304D-03 EMin= 5.34513718D-04 Quartic linear search produced a step of -0.16475. Iteration 1 RMS(Cart)= 0.10274638 RMS(Int)= 0.00740183 Iteration 2 RMS(Cart)= 0.01024479 RMS(Int)= 0.00032459 Iteration 3 RMS(Cart)= 0.00011547 RMS(Int)= 0.00030610 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11945 -0.00190 -0.00307 0.02929 0.02623 3.14567 R2 2.05587 -0.00023 -0.00024 -0.00117 -0.00141 2.05446 R3 2.05288 0.00047 0.00018 -0.00049 -0.00031 2.05257 R4 2.06179 0.00003 -0.00085 0.00132 0.00047 2.06226 R5 2.88823 -0.00332 -0.00411 -0.00476 -0.00887 2.87935 R6 2.67796 0.00335 0.00362 -0.00856 -0.00494 2.67302 R7 2.05163 0.00345 0.00220 -0.00640 -0.00420 2.04744 R8 2.06181 0.00024 0.00044 0.00012 0.00056 2.06238 R9 2.05991 -0.00022 -0.00007 -0.00002 -0.00010 2.05981 R10 2.05985 0.00020 0.00062 -0.00073 -0.00011 2.05974 R11 2.74843 -0.00143 -0.00224 0.00132 -0.00093 2.74751 R12 2.06065 -0.00061 -0.00045 -0.00136 -0.00181 2.05884 R13 2.05965 0.00020 -0.00145 0.00281 0.00136 2.06101 R14 2.10130 -0.00001 -0.00100 0.00463 0.00363 2.10493 R15 2.05036 0.00176 0.00414 -0.00705 -0.00291 2.04745 A1 1.97526 0.00138 -0.00297 0.01117 0.00818 1.98344 A2 1.94877 -0.00002 -0.00345 0.00839 0.00490 1.95367 A3 1.75600 0.00048 0.00499 -0.02953 -0.02457 1.73144 A4 1.94153 -0.00034 -0.00052 0.00882 0.00827 1.94980 A5 1.90969 -0.00075 0.00144 -0.00164 -0.00021 1.90948 A6 1.92396 -0.00076 0.00108 -0.00115 -0.00013 1.92383 A7 1.93914 0.00056 -0.00012 -0.00876 -0.00867 1.93046 A8 1.60474 -0.00040 0.01925 -0.07742 -0.05808 1.54666 A9 1.84559 -0.00145 -0.01225 -0.00005 -0.01186 1.83373 A10 2.08766 0.00129 -0.00307 0.01573 0.01168 2.09934 A11 1.97082 0.00037 0.00409 0.00896 0.01236 1.98318 A12 1.96695 -0.00085 -0.00697 0.03966 0.03106 1.99801 A13 1.92959 -0.00020 0.00227 -0.00911 -0.00683 1.92276 A14 1.91000 0.00030 0.00169 -0.00118 0.00051 1.91051 A15 1.96024 0.00042 -0.00014 0.00557 0.00543 1.96567 A16 1.88243 -0.00013 -0.00069 0.00149 0.00082 1.88325 A17 1.89525 -0.00002 -0.00127 0.00115 -0.00011 1.89514 A18 1.88418 -0.00040 -0.00205 0.00223 0.00017 1.88435 A19 2.20573 0.00249 -0.00282 0.00667 0.00393 2.20967 A20 2.03828 -0.00119 -0.00096 0.00264 0.00175 2.04003 A21 2.03913 -0.00130 0.00335 -0.00935 -0.00593 2.03320 A22 1.96898 0.00187 0.00420 -0.00265 0.00170 1.97068 A23 1.77690 0.00033 0.01188 -0.02983 -0.01767 1.75923 A24 2.02005 -0.00172 -0.01040 0.02307 0.01263 2.03269 A25 1.83256 0.00029 0.01120 -0.02595 -0.01414 1.81842 A26 1.97641 -0.00044 -0.00039 0.00478 0.00434 1.98075 A27 1.86284 -0.00018 -0.01542 0.02284 0.00742 1.87026 D1 3.08620 -0.00082 -0.00076 -0.01616 -0.01714 3.06906 D2 -1.05208 0.00059 0.00587 -0.03853 -0.03286 -1.08493 D3 0.94197 -0.00067 0.00188 -0.02194 -0.01967 0.92230 D4 -0.99017 -0.00018 -0.00645 0.01176 0.00510 -0.98507 D5 1.15474 0.00123 0.00019 -0.01060 -0.01062 1.14412 D6 -3.13440 -0.00003 -0.00380 0.00598 0.00257 -3.13183 D7 1.05075 -0.00080 -0.00399 -0.00207 -0.00625 1.04450 D8 -3.08752 0.00060 0.00264 -0.02443 -0.02197 -3.10949 D9 -1.09348 -0.00066 -0.00135 -0.00785 -0.00878 -1.10226 D10 2.99370 0.00072 0.00998 -0.02915 -0.01928 2.97443 D11 -1.21851 0.00062 0.01162 -0.03358 -0.02208 -1.24060 D12 0.87378 0.00060 0.01009 -0.02800 -0.01801 0.85576 D13 1.15862 0.00012 -0.01297 0.06705 0.05413 1.21275 D14 -3.05360 0.00002 -0.01134 0.06262 0.05132 -3.00228 D15 -0.96130 -0.00000 -0.01286 0.06820 0.05539 -0.90591 D16 -1.21920 -0.00049 -0.00300 -0.02927 -0.03220 -1.25140 D17 0.85177 -0.00059 -0.00136 -0.03370 -0.03501 0.81676 D18 2.94406 -0.00061 -0.00289 -0.02812 -0.03094 2.91312 D19 -1.77860 0.00021 0.01215 0.14377 0.15576 -1.62284 D20 1.35299 -0.00030 0.00061 0.13882 0.13917 1.49217 D21 0.24081 0.00103 0.02383 0.08812 0.11170 0.35251 D22 -2.91079 0.00051 0.01230 0.08318 0.09511 -2.81568 D23 2.62018 0.00213 0.01864 0.17192 0.19112 2.81130 D24 -0.53142 0.00161 0.00710 0.16698 0.17453 -0.35688 D25 2.66295 -0.00136 0.01999 -0.22678 -0.20646 2.45650 D26 -1.66529 -0.00011 0.04263 -0.27386 -0.23144 -1.89673 D27 0.34706 -0.00090 0.02659 -0.25468 -0.22805 0.11901 D28 -0.46863 -0.00085 0.03171 -0.22190 -0.18996 -0.65859 D29 1.48631 0.00041 0.05435 -0.26897 -0.21495 1.27136 D30 -2.78453 -0.00039 0.03831 -0.24979 -0.21155 -2.99609 Item Value Threshold Converged? Maximum Force 0.003448 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.464116 0.001800 NO RMS Displacement 0.106788 0.001200 NO Predicted change in Energy=-1.035221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099317 0.400455 0.196810 2 6 0 0.106021 -0.125706 1.762679 3 6 0 1.587375 -0.255259 2.094994 4 1 0 1.719001 -0.434432 3.163471 5 1 0 2.006918 -1.106218 1.558371 6 1 0 2.158206 0.631161 1.818516 7 6 0 -0.627485 1.001407 2.201309 8 6 0 -0.082117 2.287527 2.604233 9 1 0 -0.684447 3.130040 2.262374 10 1 0 -0.258716 2.253903 3.703512 11 1 0 0.981764 2.428794 2.455594 12 1 0 -1.712739 0.906899 2.218107 13 1 0 -0.435019 -1.062765 1.818123 14 1 0 -1.139595 0.441991 -0.116300 15 1 0 0.413208 1.340517 0.014108 16 1 0 0.405129 -0.412541 -0.328084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.664619 0.000000 3 C 2.622593 1.523688 0.000000 4 H 3.578323 2.158526 1.091362 0.000000 5 H 2.925772 2.148617 1.090006 1.763672 0.000000 6 H 2.789187 2.188019 1.089967 1.771241 1.763250 7 C 2.158268 1.414501 2.548748 2.914341 3.434463 8 C 3.058925 2.562675 3.084200 3.311470 4.120122 9 H 3.472688 3.387391 4.080372 4.392493 5.068032 10 H 3.969589 3.092314 3.505892 3.380851 4.585318 11 H 3.222576 2.787925 2.775056 3.040176 3.788437 12 H 2.635386 2.140462 3.500931 3.803909 4.280624 13 H 2.209608 1.083457 2.195176 2.616212 2.456098 14 H 1.087171 2.324737 3.579434 4.438084 3.886132 15 H 1.086176 2.302536 2.873196 3.843700 3.303206 16 H 1.091303 2.131438 2.700694 3.730643 2.570142 6 7 8 9 10 6 H 0.000000 7 C 2.836139 0.000000 8 C 2.894813 1.453918 0.000000 9 H 3.810785 2.130270 1.090641 0.000000 10 H 3.468142 1.990314 1.113882 1.739466 0.000000 11 H 2.240840 2.166051 1.083463 1.818060 1.768241 12 H 3.901271 1.089491 2.171211 2.449836 2.476900 13 H 3.097451 2.108242 3.459330 4.223646 3.819171 14 H 3.828157 2.438548 3.453341 3.618128 4.318558 15 H 2.608465 2.445789 2.801950 3.076026 3.859723 16 H 2.961500 3.076259 4.015751 4.521894 4.878973 11 12 13 14 15 11 H 0.000000 12 H 3.103693 0.000000 13 H 3.821600 2.381624 0.000000 14 H 3.881003 2.448283 2.550042 0.000000 15 H 2.732847 3.092780 3.122455 1.798764 0.000000 16 H 4.019273 3.565021 2.394753 1.777990 1.786161 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 -0.788825 -1.340773 0.410026 2 6 0 -0.601132 0.005785 -0.550447 3 6 0 -1.146556 1.244243 0.149808 4 1 0 -0.870463 2.142506 -0.405139 5 1 0 -2.234809 1.192620 0.183771 6 1 0 -0.782548 1.342159 1.172520 7 6 0 0.790549 -0.246288 -0.572726 8 6 0 1.786545 0.307885 0.329916 9 1 0 2.552135 -0.415411 0.613133 10 1 0 2.315698 1.013090 -0.350830 11 1 0 1.412019 0.889207 1.163996 12 1 0 1.152869 -0.943893 -1.327089 13 1 0 -1.115431 -0.232940 -1.473694 14 1 0 -0.480826 -2.265797 -0.071024 15 1 0 -0.317059 -1.216003 1.380411 16 1 0 -1.875070 -1.330641 0.514482 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1598896 4.1775286 3.1282679 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 186.8914314341 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-1704971/273161/Gau-419271.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997765 -0.011650 -0.009478 -0.065107 Ang= -7.66 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -196.908573516 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.002518195 -0.000946291 0.002951027 2 6 0.009477170 0.004574227 -0.000687047 3 6 -0.001614206 -0.001571390 -0.001174823 4 1 -0.000097221 -0.000258073 -0.000035973 5 1 0.000312947 0.000171380 0.000155756 6 1 0.000136495 -0.000200946 0.000090406 7 6 0.000050373 -0.000374630 -0.002397898 8 6 -0.004954250 -0.002171657 0.008321800 9 1 0.000240748 0.000800930 -0.000960310 10 1 0.000633085 0.002158300 -0.001204763 11 1 0.001247032 -0.000252045 -0.002056524 12 1 -0.000051373 0.000703049 -0.001085625 13 1 -0.003236267 -0.001914831 0.000454558 14 1 0.000108005 -0.000152373 -0.001172890 15 1 0.000545694 -0.000519542 -0.000809283 16 1 -0.000280038 -0.000046107 -0.000388412 ------------------------------------------------------------------- Cartesian Forces: Max 0.009477170 RMS 0.002376892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004018788 RMS 0.001254556 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.38D-04 DEPred=-1.04D-03 R= 3.26D-01 Trust test= 3.26D-01 RLast= 6.56D-01 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00233 0.00241 0.00948 0.01799 Eigenvalues --- 0.02140 0.02973 0.04914 0.05328 0.05580 Eigenvalues --- 0.05675 0.05937 0.06617 0.08699 0.13006 Eigenvalues --- 0.13853 0.14399 0.15356 0.15999 0.16005 Eigenvalues --- 0.16053 0.16180 0.16206 0.16411 0.16663 Eigenvalues --- 0.17512 0.22666 0.24803 0.27341 0.30540 Eigenvalues --- 0.33689 0.34535 0.34733 0.34789 0.34810 Eigenvalues --- 0.34813 0.34813 0.34815 0.34862 0.34936 Eigenvalues --- 0.35184 0.37724 RFO step: Lambda=-1.37417587D-03 EMin= 1.81340634D-03 Quartic linear search produced a step of -0.34774. Iteration 1 RMS(Cart)= 0.05242636 RMS(Int)= 0.00144097 Iteration 2 RMS(Cart)= 0.00193946 RMS(Int)= 0.00057592 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00057592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14567 -0.00081 -0.00912 -0.02121 -0.03033 3.11534 R2 2.05446 0.00023 0.00049 -0.00046 0.00004 2.05449 R3 2.05257 -0.00006 0.00011 0.00256 0.00267 2.05524 R4 2.06226 0.00009 -0.00016 -0.00071 -0.00088 2.06139 R5 2.87935 -0.00128 0.00309 -0.02190 -0.01881 2.86054 R6 2.67302 0.00235 0.00172 0.01468 0.01640 2.68941 R7 2.04744 0.00330 0.00146 0.02054 0.02200 2.06943 R8 2.06238 -0.00000 -0.00020 0.00139 0.00119 2.06357 R9 2.05981 -0.00009 0.00003 -0.00067 -0.00064 2.05917 R10 2.05974 -0.00011 0.00004 0.00225 0.00229 2.06203 R11 2.74751 0.00054 0.00032 -0.01225 -0.01193 2.73558 R12 2.05884 -0.00003 0.00063 -0.00216 -0.00154 2.05730 R13 2.06101 0.00079 -0.00047 -0.00098 -0.00145 2.05956 R14 2.10493 -0.00135 -0.00126 -0.00422 -0.00548 2.09945 R15 2.04745 0.00147 0.00101 0.01819 0.01920 2.06665 A1 1.98344 0.00144 -0.00284 0.01548 0.01259 1.99602 A2 1.95367 0.00060 -0.00170 0.00034 -0.00134 1.95233 A3 1.73144 0.00007 0.00854 0.01046 0.01892 1.75036 A4 1.94980 -0.00066 -0.00288 -0.00049 -0.00334 1.94647 A5 1.90948 -0.00085 0.00007 -0.01064 -0.01075 1.89873 A6 1.92383 -0.00062 0.00004 -0.01582 -0.01576 1.90807 A7 1.93046 0.00106 0.00302 0.01892 0.02046 1.95093 A8 1.54666 -0.00047 0.02020 0.04096 0.06005 1.60671 A9 1.83373 -0.00114 0.00412 -0.05671 -0.05197 1.78176 A10 2.09934 0.00238 -0.00406 0.02369 0.01825 2.11759 A11 1.98318 -0.00007 -0.00430 0.00990 0.00609 1.98927 A12 1.99801 -0.00209 -0.01080 -0.03905 -0.04846 1.94955 A13 1.92276 -0.00027 0.00237 0.00130 0.00366 1.92642 A14 1.91051 0.00048 -0.00018 0.00536 0.00518 1.91568 A15 1.96567 0.00030 -0.00189 0.00225 0.00036 1.96603 A16 1.88325 -0.00020 -0.00029 -0.00295 -0.00325 1.88001 A17 1.89514 0.00001 0.00004 -0.00115 -0.00112 1.89402 A18 1.88435 -0.00035 -0.00006 -0.00520 -0.00526 1.87910 A19 2.20967 0.00351 -0.00137 0.01472 0.01332 2.22299 A20 2.04003 -0.00145 -0.00061 -0.01256 -0.01320 2.02684 A21 2.03320 -0.00205 0.00206 -0.00265 -0.00062 2.03259 A22 1.97068 0.00011 -0.00059 0.02449 0.02256 1.99324 A23 1.75923 0.00402 0.00614 0.05490 0.06026 1.81949 A24 2.03269 -0.00236 -0.00439 -0.05249 -0.05703 1.97565 A25 1.81842 -0.00089 0.00492 0.03621 0.03892 1.85734 A26 1.98075 -0.00016 -0.00151 -0.01751 -0.01967 1.96108 A27 1.87026 -0.00000 -0.00258 -0.02878 -0.03065 1.83961 D1 3.06906 -0.00118 0.00596 -0.01931 -0.01370 3.05536 D2 -1.08493 0.00143 0.01143 0.02791 0.04007 -1.04487 D3 0.92230 -0.00099 0.00684 -0.00662 0.00002 0.92232 D4 -0.98507 -0.00036 -0.00177 -0.00656 -0.00875 -0.99382 D5 1.14412 0.00225 0.00369 0.04066 0.04502 1.18914 D6 -3.13183 -0.00017 -0.00089 0.00612 0.00497 -3.12686 D7 1.04450 -0.00081 0.00217 -0.01897 -0.01726 1.02724 D8 -3.10949 0.00181 0.00764 0.02825 0.03650 -3.07299 D9 -1.10226 -0.00061 0.00305 -0.00629 -0.00355 -1.10581 D10 2.97443 0.00080 0.00670 0.07277 0.07957 3.05399 D11 -1.24060 0.00068 0.00768 0.07321 0.08099 -1.15961 D12 0.85576 0.00077 0.00626 0.07178 0.07814 0.93390 D13 1.21275 -0.00050 -0.01882 -0.00320 -0.02219 1.19055 D14 -3.00228 -0.00062 -0.01785 -0.00276 -0.02077 -3.02305 D15 -0.90591 -0.00053 -0.01926 -0.00419 -0.02362 -0.92954 D16 -1.25140 0.00004 0.01120 0.02015 0.03141 -1.21999 D17 0.81676 -0.00008 0.01218 0.02059 0.03284 0.84959 D18 2.91312 0.00001 0.01076 0.01916 0.02999 2.94311 D19 -1.62284 -0.00194 -0.05416 -0.00692 -0.06171 -1.68455 D20 1.49217 -0.00186 -0.04840 -0.03022 -0.07918 1.41299 D21 0.35251 -0.00045 -0.03884 0.04629 0.00783 0.36034 D22 -2.81568 -0.00037 -0.03307 0.02300 -0.00964 -2.82531 D23 2.81130 -0.00025 -0.06646 0.04067 -0.02564 2.78566 D24 -0.35688 -0.00017 -0.06069 0.01737 -0.04311 -0.39999 D25 2.45650 -0.00121 0.07179 -0.08519 -0.01412 2.44238 D26 -1.89673 -0.00009 0.08048 -0.00616 0.07550 -1.82123 D27 0.11901 0.00143 0.07930 -0.02908 0.04967 0.16867 D28 -0.65859 -0.00130 0.06606 -0.06184 0.00356 -0.65503 D29 1.27136 -0.00018 0.07475 0.01719 0.09319 1.36455 D30 -2.99609 0.00135 0.07357 -0.00573 0.06735 -2.92874 Item Value Threshold Converged? Maximum Force 0.004019 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.160630 0.001800 NO RMS Displacement 0.051593 0.001200 NO Predicted change in Energy=-9.343630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091192 0.354501 0.169412 2 6 0 0.123481 -0.083957 1.744038 3 6 0 1.588964 -0.244135 2.087675 4 1 0 1.709510 -0.446983 3.153869 5 1 0 2.005515 -1.089190 1.540187 6 1 0 2.178873 0.638051 1.833841 7 6 0 -0.628388 1.030760 2.210440 8 6 0 -0.117655 2.306478 2.665697 9 1 0 -0.704916 3.164875 2.339966 10 1 0 -0.214702 2.261015 3.771497 11 1 0 0.951016 2.436203 2.473008 12 1 0 -1.711418 0.922878 2.185363 13 1 0 -0.451787 -1.013880 1.803613 14 1 0 -1.130665 0.399142 -0.145998 15 1 0 0.438538 1.273459 -0.070894 16 1 0 0.393014 -0.483445 -0.333899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.648568 0.000000 3 C 2.619355 1.513732 0.000000 4 H 3.576575 2.152882 1.091993 0.000000 5 H 2.891271 2.143385 1.089667 1.761822 0.000000 6 H 2.829120 2.180366 1.091181 1.772025 1.760581 7 C 2.216235 1.423177 2.560680 2.922251 3.446864 8 C 3.168967 2.573282 3.122865 3.340418 4.159950 9 H 3.603632 3.405332 4.116660 4.420114 5.107167 10 H 4.077384 3.118309 3.516283 3.378951 4.596953 11 H 3.275094 2.750895 2.782027 3.058046 3.796119 12 H 2.648064 2.139004 3.501997 3.810154 4.275542 13 H 2.161737 1.095097 2.199514 2.610703 2.472529 14 H 1.087190 2.319160 3.577637 4.435273 3.859272 15 H 1.087587 2.288191 2.878540 3.869675 3.260845 16 H 1.090840 2.133087 2.711380 3.728138 2.545443 6 7 8 9 10 6 H 0.000000 7 C 2.859504 0.000000 8 C 2.957984 1.447606 0.000000 9 H 3.867460 2.139411 1.089873 0.000000 10 H 3.481052 2.030163 1.110981 1.762542 0.000000 11 H 2.269255 2.130430 1.093624 1.814049 1.753756 12 H 3.916511 1.088678 2.164521 2.462417 2.558630 13 H 3.106471 2.092187 3.446680 4.220633 3.828016 14 H 3.863921 2.490787 3.545384 3.743068 4.433094 15 H 2.657165 2.530161 2.977483 3.270656 4.020691 16 H 3.024259 3.132050 4.128199 4.654594 4.975505 11 12 13 14 15 11 H 0.000000 12 H 3.075947 0.000000 13 H 3.784048 2.341673 0.000000 14 H 3.916913 2.459028 2.501697 0.000000 15 H 2.843598 3.136226 3.088426 1.797907 0.000000 16 H 4.088330 3.571142 2.358815 1.770838 1.777064 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 -0.935341 -1.296042 0.390743 2 6 0 -0.578767 0.031791 -0.518923 3 6 0 -1.074266 1.306574 0.129763 4 1 0 -0.749725 2.176596 -0.444854 5 1 0 -2.163737 1.310217 0.150105 6 1 0 -0.723543 1.419114 1.156897 7 6 0 0.806128 -0.294985 -0.545670 8 6 0 1.847015 0.219119 0.319093 9 1 0 2.577031 -0.527167 0.632071 10 1 0 2.395128 0.947538 -0.315932 11 1 0 1.459861 0.800847 1.160353 12 1 0 1.107810 -1.044849 -1.274994 13 1 0 -1.068717 -0.203268 -1.469678 14 1 0 -0.673654 -2.242625 -0.075606 15 1 0 -0.526823 -1.219967 1.395815 16 1 0 -2.022246 -1.215183 0.435792 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2178708 4.0686561 3.0328638 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 186.0862990545 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= 2.16D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999494 0.002659 0.007324 0.030828 Ang= 3.64 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) = -196.908685021 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.001511283 0.002033069 0.000019630 2 6 -0.005535587 -0.002252496 -0.001396702 3 6 0.002389395 0.000336459 0.000754155 4 1 -0.000036186 0.000102678 -0.000360868 5 1 -0.000115932 -0.000150392 -0.000177987 6 1 -0.000050953 -0.000264087 0.000245881 7 6 -0.002893865 -0.002938726 -0.001970371 8 6 0.012932937 -0.000093308 0.001068583 9 1 -0.002371714 -0.000268992 0.000715584 10 1 -0.002887620 0.000337087 -0.001280929 11 1 -0.003217170 0.001496644 -0.000076670 12 1 -0.000841568 -0.000122202 -0.000752153 13 1 0.002163957 0.001891093 0.002372717 14 1 -0.000469682 0.000338446 0.000591370 15 1 -0.000590315 0.000168440 0.000294375 16 1 0.000013020 -0.000613714 -0.000046614 ------------------------------------------------------------------- Cartesian Forces: Max 0.012932937 RMS 0.002439801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003638114 RMS 0.001171760 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -1.12D-04 DEPred=-9.34D-04 R= 1.19D-01 Trust test= 1.19D-01 RLast= 2.95D-01 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00234 0.00241 0.00917 0.02066 Eigenvalues --- 0.02512 0.04095 0.04972 0.05317 0.05611 Eigenvalues --- 0.05877 0.06466 0.06543 0.08384 0.13039 Eigenvalues --- 0.14137 0.14940 0.15578 0.16001 0.16005 Eigenvalues --- 0.16098 0.16218 0.16348 0.16701 0.17160 Eigenvalues --- 0.17547 0.22249 0.24854 0.28110 0.30875 Eigenvalues --- 0.34102 0.34511 0.34752 0.34805 0.34811 Eigenvalues --- 0.34813 0.34815 0.34825 0.34913 0.35162 Eigenvalues --- 0.35170 0.37447 RFO step: Lambda=-3.26651313D-04 EMin= 1.48473395D-03 Quartic linear search produced a step of -0.47564. Iteration 1 RMS(Cart)= 0.04701709 RMS(Int)= 0.00238350 Iteration 2 RMS(Cart)= 0.00233225 RMS(Int)= 0.00014296 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00014292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11534 -0.00037 0.01443 -0.00063 0.01379 3.12914 R2 2.05449 0.00029 -0.00002 0.00051 0.00049 2.05498 R3 2.05524 -0.00021 -0.00127 -0.00007 -0.00133 2.05391 R4 2.06139 0.00050 0.00042 0.00115 0.00157 2.06296 R5 2.86054 0.00222 0.00895 0.00028 0.00923 2.86977 R6 2.68941 -0.00238 -0.00780 -0.00199 -0.00979 2.67962 R7 2.06943 -0.00261 -0.01046 0.00059 -0.00987 2.05956 R8 2.06357 -0.00038 -0.00057 -0.00042 -0.00098 2.06258 R9 2.05917 0.00016 0.00030 0.00002 0.00032 2.05950 R10 2.06203 -0.00030 -0.00109 -0.00057 -0.00166 2.06037 R11 2.73558 0.00300 0.00567 0.00489 0.01057 2.74614 R12 2.05730 0.00087 0.00073 0.00054 0.00127 2.05858 R13 2.05956 0.00085 0.00069 0.00281 0.00350 2.06306 R14 2.09945 -0.00104 0.00261 -0.00247 0.00014 2.09959 R15 2.06665 -0.00295 -0.00913 -0.00257 -0.01170 2.05495 A1 1.99602 -0.00096 -0.00599 0.00437 -0.00160 1.99442 A2 1.95233 0.00007 0.00064 0.00443 0.00507 1.95740 A3 1.75036 -0.00003 -0.00900 -0.00269 -0.01166 1.73870 A4 1.94647 0.00015 0.00159 0.00002 0.00161 1.94808 A5 1.89873 0.00041 0.00511 -0.00395 0.00121 1.89994 A6 1.90807 0.00043 0.00750 -0.00319 0.00432 1.91239 A7 1.95093 0.00049 -0.00973 0.00589 -0.00340 1.94753 A8 1.60671 -0.00201 -0.02856 -0.01474 -0.04285 1.56386 A9 1.78176 0.00166 0.02472 0.00579 0.03031 1.81207 A10 2.11759 0.00094 -0.00868 0.00995 0.00165 2.11924 A11 1.98927 -0.00110 -0.00290 -0.00301 -0.00611 1.98316 A12 1.94955 0.00016 0.02305 -0.00538 0.01759 1.96714 A13 1.92642 -0.00001 -0.00174 -0.00188 -0.00362 1.92280 A14 1.91568 -0.00032 -0.00246 -0.00019 -0.00266 1.91303 A15 1.96603 0.00029 -0.00017 0.00059 0.00042 1.96645 A16 1.88001 0.00012 0.00154 -0.00022 0.00132 1.88133 A17 1.89402 -0.00014 0.00053 0.00047 0.00100 1.89503 A18 1.87910 0.00006 0.00250 0.00128 0.00378 1.88288 A19 2.22299 -0.00097 -0.00634 0.00577 -0.00056 2.22242 A20 2.02684 0.00017 0.00628 -0.00184 0.00444 2.03128 A21 2.03259 0.00080 0.00029 -0.00384 -0.00354 2.02905 A22 1.99324 -0.00298 -0.01073 -0.01093 -0.02139 1.97185 A23 1.81949 -0.00155 -0.02866 0.00247 -0.02634 1.79316 A24 1.97565 0.00364 0.02713 0.00693 0.03414 2.00979 A25 1.85734 -0.00080 -0.01851 -0.01314 -0.03156 1.82578 A26 1.96108 0.00009 0.00935 -0.00389 0.00581 1.96689 A27 1.83961 0.00152 0.01458 0.02057 0.03478 1.87439 D1 3.05536 0.00016 0.00652 0.00788 0.01451 3.06987 D2 -1.04487 0.00034 -0.01906 0.01341 -0.00574 -1.05061 D3 0.92232 0.00022 -0.00001 0.00496 0.00489 0.92720 D4 -0.99382 -0.00040 0.00416 0.01561 0.01991 -0.97391 D5 1.18914 -0.00022 -0.02141 0.02114 -0.00035 1.18879 D6 -3.12686 -0.00034 -0.00236 0.01270 0.01028 -3.11658 D7 1.02724 0.00011 0.00821 0.01226 0.02062 1.04786 D8 -3.07299 0.00029 -0.01736 0.01779 0.00037 -3.07262 D9 -1.10581 0.00017 0.00169 0.00935 0.01099 -1.09481 D10 3.05399 -0.00110 -0.03784 -0.00247 -0.04036 3.01363 D11 -1.15961 -0.00115 -0.03852 -0.00401 -0.04257 -1.20218 D12 0.93390 -0.00111 -0.03716 -0.00214 -0.03935 0.89456 D13 1.19055 0.00062 0.01056 0.00650 0.01714 1.20770 D14 -3.02305 0.00056 0.00988 0.00497 0.01493 -3.00811 D15 -0.92954 0.00061 0.01124 0.00684 0.01816 -0.91138 D16 -1.21999 0.00062 -0.01494 0.00694 -0.00804 -1.22803 D17 0.84959 0.00057 -0.01562 0.00540 -0.01025 0.83934 D18 2.94311 0.00061 -0.01426 0.00727 -0.00703 2.93608 D19 -1.68455 0.00027 0.02935 -0.02935 0.00021 -1.68434 D20 1.41299 0.00018 0.03766 -0.02676 0.01110 1.42409 D21 0.36034 -0.00022 -0.00372 -0.02900 -0.03283 0.32751 D22 -2.82531 -0.00031 0.00458 -0.02641 -0.02194 -2.84725 D23 2.78566 -0.00070 0.01220 -0.02872 -0.01662 2.76904 D24 -0.39999 -0.00079 0.02050 -0.02614 -0.00573 -0.40572 D25 2.44238 0.00141 0.00672 -0.06109 -0.05444 2.38794 D26 -1.82123 -0.00199 -0.03591 -0.08083 -0.11693 -1.93816 D27 0.16867 0.00061 -0.02362 -0.05176 -0.07512 0.09356 D28 -0.65503 0.00151 -0.00169 -0.06373 -0.06550 -0.72053 D29 1.36455 -0.00189 -0.04432 -0.08347 -0.12798 1.23656 D30 -2.92874 0.00072 -0.03203 -0.05440 -0.08617 -3.01491 Item Value Threshold Converged? Maximum Force 0.003638 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.220975 0.001800 NO RMS Displacement 0.047234 0.001200 NO Predicted change in Energy=-4.559042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106937 0.377945 0.188854 2 6 0 0.127749 -0.104433 1.755420 3 6 0 1.604006 -0.253581 2.078861 4 1 0 1.738240 -0.444339 3.145119 5 1 0 2.013638 -1.104074 1.534242 6 1 0 2.184741 0.628543 1.808005 7 6 0 -0.617297 1.016447 2.201787 8 6 0 -0.098479 2.297580 2.650461 9 1 0 -0.659176 3.146652 2.254784 10 1 0 -0.331637 2.289499 3.736746 11 1 0 0.977163 2.421512 2.549752 12 1 0 -1.701859 0.916909 2.179282 13 1 0 -0.431550 -1.037089 1.827281 14 1 0 -1.150894 0.430689 -0.111006 15 1 0 0.422409 1.299227 -0.039930 16 1 0 0.368070 -0.455715 -0.331842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.655867 0.000000 3 C 2.626457 1.518615 0.000000 4 H 3.580549 2.154177 1.091473 0.000000 5 H 2.916039 2.145875 1.089839 1.762390 0.000000 6 H 2.817133 2.184316 1.090302 1.771528 1.762437 7 C 2.172568 1.417995 2.561692 2.927853 3.444422 8 C 3.121631 2.573314 3.119872 3.337116 4.156710 9 H 3.498396 3.382037 4.088340 4.408573 5.072651 10 H 4.036343 3.141274 3.600354 3.479696 4.676289 11 H 3.305341 2.780803 2.787614 3.024368 3.812519 12 H 2.606926 2.137818 3.508401 3.823627 4.278478 13 H 2.189095 1.089874 2.195601 2.606921 2.463595 14 H 1.087449 2.324830 3.585138 4.440171 3.882860 15 H 1.086881 2.297906 2.880393 3.862120 3.284187 16 H 1.091671 2.130216 2.716594 3.737212 2.571095 6 7 8 9 10 6 H 0.000000 7 C 2.856038 0.000000 8 C 2.951019 1.453197 0.000000 9 H 3.824703 2.131276 1.091726 0.000000 10 H 3.579243 2.014538 1.111055 1.743045 0.000000 11 H 2.285426 2.153507 1.087432 1.813958 1.771819 12 H 3.914929 1.089353 2.167738 2.462649 2.487409 13 H 3.101561 2.095654 3.450881 4.211682 3.836956 14 H 3.853338 2.444760 3.495506 3.635273 4.351041 15 H 2.640170 2.487217 2.916546 3.138235 3.976495 16 H 3.009128 3.091518 4.085637 4.552244 4.957742 11 12 13 14 15 11 H 0.000000 12 H 3.094873 0.000000 13 H 3.803730 2.357054 0.000000 14 H 3.946091 2.405285 2.535505 0.000000 15 H 2.876409 3.095737 3.110321 1.798525 0.000000 16 H 4.117404 3.531919 2.374700 1.772494 1.779884 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 -0.849710 -1.326827 0.397533 2 6 0 -0.591362 0.019990 -0.530496 3 6 0 -1.129665 1.271906 0.139674 4 1 0 -0.834622 2.157811 -0.425510 5 1 0 -2.218763 1.236801 0.159224 6 1 0 -0.779807 1.382457 1.166385 7 6 0 0.796436 -0.270544 -0.548258 8 6 0 1.823839 0.282637 0.317893 9 1 0 2.530554 -0.469074 0.674754 10 1 0 2.415546 0.915891 -0.377316 11 1 0 1.459206 0.927186 1.114202 12 1 0 1.126294 -1.013221 -1.273732 13 1 0 -1.082727 -0.215910 -1.474286 14 1 0 -0.544212 -2.258750 -0.072291 15 1 0 -0.429177 -1.224365 1.394510 16 1 0 -1.939527 -1.301799 0.455983 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1895358 4.1115676 3.0606250 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 186.3507884298 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= 2.14D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999826 0.001073 -0.003380 -0.018332 Ang= 2.14 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) = -196.909198134 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000034000 0.000151028 0.000277743 2 6 0.000937908 0.000039425 -0.000132445 3 6 -0.000363855 -0.000056026 -0.000152645 4 1 0.000026761 -0.000095297 -0.000064198 5 1 0.000066392 0.000042319 -0.000040775 6 1 0.000063142 -0.000014588 0.000117030 7 6 -0.000565482 -0.000501432 -0.000718847 8 6 0.002067339 -0.001224360 0.003108567 9 1 -0.000776429 0.000311786 -0.000183952 10 1 -0.000331712 0.000825686 -0.001211946 11 1 -0.000640696 0.000302771 -0.000963457 12 1 -0.000037592 0.000152926 -0.000349579 13 1 -0.000299275 0.000168069 0.000305900 14 1 -0.000029481 0.000023968 -0.000157805 15 1 -0.000033082 0.000029254 0.000211774 16 1 -0.000117938 -0.000155530 -0.000045364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108567 RMS 0.000686462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121060 RMS 0.000332030 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -5.13D-04 DEPred=-4.56D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.8541D+00 7.8462D-01 Trust test= 1.13D+00 RLast= 2.62D-01 DXMaxT set to 1.70D+00 ITU= 1 0 0 1 1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00235 0.00242 0.01081 0.02064 Eigenvalues --- 0.02491 0.03666 0.04948 0.05199 0.05354 Eigenvalues --- 0.05660 0.06458 0.06607 0.07622 0.12796 Eigenvalues --- 0.14094 0.14539 0.15510 0.15895 0.16003 Eigenvalues --- 0.16076 0.16182 0.16268 0.16636 0.16741 Eigenvalues --- 0.17634 0.22160 0.24831 0.28193 0.30577 Eigenvalues --- 0.33872 0.34338 0.34706 0.34777 0.34808 Eigenvalues --- 0.34813 0.34813 0.34822 0.34832 0.34912 Eigenvalues --- 0.35183 0.37429 RFO step: Lambda=-1.51258301D-04 EMin= 1.60697460D-03 Quartic linear search produced a step of 0.02415. Iteration 1 RMS(Cart)= 0.02666429 RMS(Int)= 0.00054028 Iteration 2 RMS(Cart)= 0.00054010 RMS(Int)= 0.00002125 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12914 -0.00024 0.00033 -0.00539 -0.00505 3.12408 R2 2.05498 0.00007 0.00001 0.00044 0.00045 2.05543 R3 2.05391 -0.00004 -0.00003 0.00020 0.00017 2.05408 R4 2.06296 0.00009 0.00004 0.00063 0.00067 2.06363 R5 2.86977 -0.00022 0.00022 -0.00033 -0.00011 2.86966 R6 2.67962 -0.00006 -0.00024 0.00064 0.00040 2.68002 R7 2.05956 0.00003 -0.00024 0.00087 0.00063 2.06020 R8 2.06258 -0.00004 -0.00002 -0.00031 -0.00033 2.06225 R9 2.05950 0.00001 0.00001 0.00001 0.00002 2.05951 R10 2.06037 -0.00001 -0.00004 -0.00005 -0.00009 2.06028 R11 2.74614 0.00053 0.00026 0.00312 0.00338 2.74952 R12 2.05858 0.00003 0.00003 0.00029 0.00032 2.05890 R13 2.06306 0.00071 0.00008 0.00283 0.00292 2.06598 R14 2.09959 -0.00112 0.00000 -0.00417 -0.00416 2.09543 R15 2.05495 -0.00051 -0.00028 -0.00190 -0.00218 2.05277 A1 1.99442 0.00026 -0.00004 0.00354 0.00350 1.99792 A2 1.95740 -0.00032 0.00012 -0.00124 -0.00111 1.95629 A3 1.73870 0.00001 -0.00028 0.00084 0.00055 1.73925 A4 1.94808 0.00001 0.00004 -0.00090 -0.00086 1.94722 A5 1.89994 -0.00012 0.00003 -0.00236 -0.00233 1.89761 A6 1.91239 0.00016 0.00010 0.00011 0.00021 1.91260 A7 1.94753 0.00007 -0.00008 0.00145 0.00137 1.94890 A8 1.56386 -0.00038 -0.00103 -0.00569 -0.00672 1.55714 A9 1.81207 0.00016 0.00073 0.00394 0.00467 1.81674 A10 2.11924 0.00044 0.00004 0.00437 0.00440 2.12364 A11 1.98316 -0.00007 -0.00015 -0.00021 -0.00036 1.98279 A12 1.96714 -0.00028 0.00042 -0.00428 -0.00383 1.96331 A13 1.92280 0.00002 -0.00009 -0.00106 -0.00115 1.92165 A14 1.91303 0.00004 -0.00006 -0.00060 -0.00066 1.91237 A15 1.96645 0.00013 0.00001 0.00160 0.00161 1.96806 A16 1.88133 -0.00005 0.00003 -0.00026 -0.00023 1.88110 A17 1.89503 -0.00007 0.00002 0.00017 0.00020 1.89523 A18 1.88288 -0.00007 0.00009 0.00010 0.00019 1.88307 A19 2.22242 0.00028 -0.00001 0.00272 0.00269 2.22512 A20 2.03128 -0.00011 0.00011 -0.00132 -0.00123 2.03005 A21 2.02905 -0.00017 -0.00009 -0.00170 -0.00181 2.02724 A22 1.97185 -0.00094 -0.00052 -0.01104 -0.01161 1.96024 A23 1.79316 0.00102 -0.00064 0.01094 0.01025 1.80341 A24 2.00979 0.00012 0.00082 0.00015 0.00089 2.01068 A25 1.82578 -0.00057 -0.00076 -0.00731 -0.00808 1.81770 A26 1.96689 0.00003 0.00014 -0.00530 -0.00523 1.96166 A27 1.87439 0.00047 0.00084 0.01557 0.01632 1.89071 D1 3.06987 -0.00007 0.00035 0.00532 0.00567 3.07554 D2 -1.05061 0.00026 -0.00014 0.00784 0.00772 -1.04289 D3 0.92720 -0.00012 0.00012 0.00230 0.00240 0.92961 D4 -0.97391 -0.00011 0.00048 0.00605 0.00653 -0.96738 D5 1.18879 0.00021 -0.00001 0.00858 0.00858 1.19737 D6 -3.11658 -0.00016 0.00025 0.00303 0.00327 -3.11331 D7 1.04786 -0.00005 0.00050 0.00615 0.00664 1.05450 D8 -3.07262 0.00028 0.00001 0.00867 0.00869 -3.06394 D9 -1.09481 -0.00010 0.00027 0.00312 0.00338 -1.09144 D10 3.01363 -0.00006 -0.00097 0.02172 0.02074 3.03437 D11 -1.20218 -0.00009 -0.00103 0.02039 0.01937 -1.18281 D12 0.89456 -0.00007 -0.00095 0.02115 0.02021 0.91476 D13 1.20770 0.00013 0.00041 0.02563 0.02604 1.23374 D14 -3.00811 0.00011 0.00036 0.02430 0.02466 -2.98345 D15 -0.91138 0.00012 0.00044 0.02506 0.02550 -0.88587 D16 -1.22803 0.00014 -0.00019 0.02762 0.02743 -1.20061 D17 0.83934 0.00011 -0.00025 0.02630 0.02605 0.86539 D18 2.93608 0.00013 -0.00017 0.02706 0.02689 2.96297 D19 -1.68434 0.00013 0.00001 0.02026 0.02027 -1.66407 D20 1.42409 -0.00002 0.00027 0.00884 0.00912 1.43320 D21 0.32751 0.00009 -0.00079 0.01940 0.01861 0.34611 D22 -2.84725 -0.00006 -0.00053 0.00799 0.00746 -2.83980 D23 2.76904 0.00015 -0.00040 0.01886 0.01845 2.78749 D24 -0.40572 0.00001 -0.00014 0.00744 0.00730 -0.39842 D25 2.38794 -0.00003 -0.00131 0.03451 0.03322 2.42116 D26 -1.93816 -0.00052 -0.00282 0.02742 0.02456 -1.91360 D27 0.09356 0.00075 -0.00181 0.05325 0.05145 0.14501 D28 -0.72053 0.00012 -0.00158 0.04591 0.04435 -0.67618 D29 1.23656 -0.00038 -0.00309 0.03881 0.03569 1.27225 D30 -3.01491 0.00089 -0.00208 0.06464 0.06258 -2.95233 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.128165 0.001800 NO RMS Displacement 0.026662 0.001200 NO Predicted change in Energy=-7.663588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100939 0.386492 0.198771 2 6 0 0.129616 -0.108953 1.759035 3 6 0 1.604393 -0.265915 2.085243 4 1 0 1.732413 -0.486796 3.146256 5 1 0 2.016571 -1.101163 1.519347 6 1 0 2.187024 0.623071 1.842556 7 6 0 -0.616484 1.011794 2.204645 8 6 0 -0.102493 2.301673 2.639390 9 1 0 -0.701457 3.135339 2.263250 10 1 0 -0.296598 2.299390 3.731119 11 1 0 0.961683 2.452473 2.481930 12 1 0 -1.700975 0.909392 2.183474 13 1 0 -0.434224 -1.039474 1.828114 14 1 0 -1.143633 0.451466 -0.103942 15 1 0 0.437257 1.304637 -0.022268 16 1 0 0.366033 -0.447654 -0.329103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.653192 0.000000 3 C 2.625370 1.518557 0.000000 4 H 3.579313 2.153162 1.091296 0.000000 5 H 2.905321 2.145351 1.089848 1.762109 0.000000 6 H 2.827149 2.185352 1.090253 1.771472 1.762528 7 C 2.163404 1.418206 2.564974 2.941041 3.444881 8 C 3.102344 2.576824 3.132578 3.376293 4.162238 9 H 3.489821 3.386790 4.113047 4.452335 5.088125 10 H 4.021808 3.141797 3.592139 3.495967 4.669737 11 H 3.257339 2.788515 2.821359 3.110411 3.829841 12 H 2.602419 2.137344 3.509481 3.829419 4.278265 13 H 2.190712 1.090209 2.195557 2.595625 2.470939 14 H 1.087689 2.325063 3.585919 4.440244 3.877192 15 H 1.086970 2.294760 2.875838 3.863445 3.264764 16 H 1.092023 2.128598 2.719490 3.734521 2.562834 6 7 8 9 10 6 H 0.000000 7 C 2.853397 0.000000 8 C 2.948650 1.454985 0.000000 9 H 3.851207 2.126053 1.093269 0.000000 10 H 3.541905 2.022462 1.108853 1.737055 0.000000 11 H 2.292808 2.154775 1.086280 1.811121 1.779656 12 H 3.913406 1.089520 2.168283 2.441361 2.509895 13 H 3.104063 2.093488 3.454197 4.205926 3.845566 14 H 3.861551 2.433398 3.468877 3.605869 4.340505 15 H 2.646466 2.480982 2.893066 3.141931 3.951707 16 H 3.029614 3.084673 4.073115 4.549469 4.946790 11 12 13 14 15 11 H 0.000000 12 H 3.091913 0.000000 13 H 3.817031 2.351386 0.000000 14 H 3.888846 2.398458 2.541457 0.000000 15 H 2.804204 3.097347 3.110989 1.798273 0.000000 16 H 4.082578 3.525215 2.375763 1.771499 1.780378 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 -0.807391 -1.339703 0.397598 2 6 0 -0.596405 0.012348 -0.530027 3 6 0 -1.164973 1.248784 0.143748 4 1 0 -0.917217 2.139408 -0.436195 5 1 0 -2.251219 1.172837 0.189271 6 1 0 -0.795639 1.382460 1.160790 7 6 0 0.797655 -0.246909 -0.556313 8 6 0 1.818619 0.310222 0.317882 9 1 0 2.556015 -0.436782 0.623609 10 1 0 2.383656 0.991071 -0.350499 11 1 0 1.443440 0.889023 1.157068 12 1 0 1.139592 -0.975763 -1.290415 13 1 0 -1.084271 -0.234145 -1.473310 14 1 0 -0.474494 -2.263522 -0.070168 15 1 0 -0.387283 -1.221965 1.393164 16 1 0 -1.897608 -1.351075 0.459356 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2030350 4.1054889 3.0669145 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 186.4054918832 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-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999931 -0.002630 -0.001914 -0.011264 Ang= -1.34 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) = -196.909247243 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000011805 0.000267193 -0.000685313 2 6 0.000531457 -0.000015027 0.000888343 3 6 -0.000443857 0.000065169 -0.000328396 4 1 -0.000020469 0.000012146 0.000049014 5 1 0.000099139 0.000011584 -0.000024659 6 1 0.000002575 0.000036393 0.000124867 7 6 -0.000196654 -0.000090347 -0.000563051 8 6 -0.000938253 -0.000035672 0.000277196 9 1 0.000174430 -0.000158865 -0.000265752 10 1 0.000547659 0.000114074 -0.000200153 11 1 0.000326440 -0.000101781 0.000503656 12 1 0.000106052 -0.000111707 0.000216019 13 1 0.000084238 0.000210337 0.000051328 14 1 0.000015559 0.000010848 -0.000180487 15 1 -0.000058897 -0.000125882 0.000092233 16 1 -0.000241224 -0.000088463 0.000045154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938253 RMS 0.000302004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744593 RMS 0.000184591 Search for a local minimum. Step number 16 out of a maximum of 82 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 13 14 15 16 DE= -4.91D-05 DEPred=-7.66D-05 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.8541D+00 4.1642D-01 Trust test= 6.41D-01 RLast= 1.39D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 0 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00160 0.00233 0.00239 0.01228 0.02111 Eigenvalues --- 0.02484 0.03820 0.04924 0.05253 0.05418 Eigenvalues --- 0.05663 0.06442 0.06612 0.07734 0.12686 Eigenvalues --- 0.14008 0.14339 0.15369 0.15613 0.16004 Eigenvalues --- 0.16081 0.16197 0.16259 0.16665 0.16813 Eigenvalues --- 0.17443 0.22555 0.25146 0.28258 0.30341 Eigenvalues --- 0.33642 0.34156 0.34693 0.34782 0.34808 Eigenvalues --- 0.34813 0.34815 0.34824 0.34846 0.34943 Eigenvalues --- 0.35191 0.37836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-5.68908751D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62133 0.37867 Iteration 1 RMS(Cart)= 0.02277172 RMS(Int)= 0.00047807 Iteration 2 RMS(Cart)= 0.00048808 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12408 0.00074 0.00191 0.00256 0.00447 3.12855 R2 2.05543 0.00004 -0.00017 0.00026 0.00009 2.05553 R3 2.05408 -0.00015 -0.00006 -0.00040 -0.00046 2.05361 R4 2.06363 -0.00006 -0.00025 0.00041 0.00016 2.06379 R5 2.86966 -0.00040 0.00004 -0.00253 -0.00249 2.86717 R6 2.68002 -0.00032 -0.00015 -0.00164 -0.00179 2.67823 R7 2.06020 -0.00022 -0.00024 -0.00034 -0.00058 2.05962 R8 2.06225 0.00004 0.00013 -0.00005 0.00008 2.06233 R9 2.05951 0.00004 -0.00001 0.00011 0.00011 2.05962 R10 2.06028 0.00000 0.00004 -0.00011 -0.00007 2.06021 R11 2.74952 -0.00003 -0.00128 0.00245 0.00117 2.75070 R12 2.05890 -0.00010 -0.00012 -0.00019 -0.00031 2.05858 R13 2.06598 -0.00012 -0.00110 0.00212 0.00102 2.06700 R14 2.09543 -0.00029 0.00158 -0.00358 -0.00200 2.09343 R15 2.05277 0.00023 0.00082 -0.00124 -0.00042 2.05235 A1 1.99792 0.00027 -0.00133 0.00452 0.00319 2.00111 A2 1.95629 -0.00013 0.00042 -0.00049 -0.00007 1.95622 A3 1.73925 -0.00007 -0.00021 -0.00263 -0.00283 1.73642 A4 1.94722 -0.00006 0.00032 0.00039 0.00071 1.94794 A5 1.89761 -0.00014 0.00088 -0.00319 -0.00230 1.89531 A6 1.91260 0.00012 -0.00008 0.00083 0.00074 1.91334 A7 1.94890 -0.00002 -0.00052 0.00153 0.00102 1.94991 A8 1.55714 0.00013 0.00255 -0.00893 -0.00638 1.55076 A9 1.81674 -0.00009 -0.00177 0.00105 -0.00072 1.81602 A10 2.12364 -0.00009 -0.00167 0.00515 0.00348 2.12711 A11 1.98279 0.00010 0.00014 0.00120 0.00134 1.98414 A12 1.96331 -0.00004 0.00145 -0.00248 -0.00104 1.96226 A13 1.92165 -0.00008 0.00044 -0.00160 -0.00116 1.92049 A14 1.91237 0.00014 0.00025 0.00118 0.00143 1.91380 A15 1.96806 0.00002 -0.00061 0.00115 0.00054 1.96860 A16 1.88110 -0.00001 0.00009 -0.00026 -0.00018 1.88092 A17 1.89523 -0.00003 -0.00008 -0.00079 -0.00087 1.89436 A18 1.88307 -0.00004 -0.00007 0.00028 0.00021 1.88328 A19 2.22512 -0.00035 -0.00102 0.00158 0.00056 2.22568 A20 2.03005 0.00012 0.00047 -0.00045 0.00003 2.03008 A21 2.02724 0.00023 0.00068 -0.00121 -0.00052 2.02672 A22 1.96024 -0.00013 0.00440 -0.00917 -0.00476 1.95548 A23 1.80341 0.00043 -0.00388 0.00873 0.00485 1.80826 A24 2.01068 0.00000 -0.00034 0.00202 0.00170 2.01238 A25 1.81770 0.00017 0.00306 -0.00596 -0.00291 1.81480 A26 1.96166 0.00009 0.00198 -0.00312 -0.00112 1.96054 A27 1.89071 -0.00055 -0.00618 0.00883 0.00267 1.89339 D1 3.07554 0.00003 -0.00215 0.01740 0.01524 3.09079 D2 -1.04289 -0.00001 -0.00292 0.01927 0.01634 -1.02655 D3 0.92961 -0.00003 -0.00091 0.01442 0.01351 0.94312 D4 -0.96738 0.00008 -0.00247 0.02147 0.01900 -0.94838 D5 1.19737 0.00004 -0.00325 0.02335 0.02010 1.21747 D6 -3.11331 0.00002 -0.00124 0.01849 0.01726 -3.09605 D7 1.05450 0.00013 -0.00252 0.02083 0.01832 1.07281 D8 -3.06394 0.00009 -0.00329 0.02271 0.01942 -3.04452 D9 -1.09144 0.00007 -0.00128 0.01785 0.01658 -1.07486 D10 3.03437 0.00005 -0.00785 0.02385 0.01600 3.05037 D11 -1.18281 0.00008 -0.00733 0.02329 0.01595 -1.16686 D12 0.91476 0.00014 -0.00765 0.02522 0.01757 0.93233 D13 1.23374 -0.00006 -0.00986 0.03149 0.02163 1.25537 D14 -2.98345 -0.00003 -0.00934 0.03093 0.02159 -2.96186 D15 -0.88587 0.00003 -0.00966 0.03286 0.02320 -0.86267 D16 -1.20061 -0.00001 -0.01039 0.02708 0.01669 -1.18391 D17 0.86539 0.00002 -0.00986 0.02651 0.01665 0.88204 D18 2.96297 0.00008 -0.01018 0.02845 0.01826 2.98123 D19 -1.66407 -0.00017 -0.00767 0.00585 -0.00182 -1.66589 D20 1.43320 -0.00006 -0.00345 0.00367 0.00022 1.43342 D21 0.34611 -0.00012 -0.00705 0.00308 -0.00397 0.34215 D22 -2.83980 -0.00002 -0.00282 0.00090 -0.00193 -2.84172 D23 2.78749 -0.00012 -0.00699 0.00874 0.00175 2.78925 D24 -0.39842 -0.00002 -0.00276 0.00656 0.00379 -0.39462 D25 2.42116 -0.00020 -0.01258 -0.03744 -0.05002 2.37113 D26 -1.91360 0.00017 -0.00930 -0.04350 -0.05280 -1.96639 D27 0.14501 -0.00021 -0.01948 -0.02593 -0.04541 0.09959 D28 -0.67618 -0.00030 -0.01679 -0.03527 -0.05207 -0.72825 D29 1.27225 0.00007 -0.01351 -0.04134 -0.05484 1.21741 D30 -2.95233 -0.00031 -0.02370 -0.02377 -0.04746 -2.99979 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.088860 0.001800 NO RMS Displacement 0.022770 0.001200 NO Predicted change in Energy=-2.904736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106659 0.389252 0.203246 2 6 0 0.135005 -0.111152 1.762755 3 6 0 1.610481 -0.266137 2.080498 4 1 0 1.742266 -0.505955 3.136973 5 1 0 2.026405 -1.088353 1.498380 6 1 0 2.187751 0.630528 1.853965 7 6 0 -0.612831 1.007592 2.207467 8 6 0 -0.102040 2.300016 2.640505 9 1 0 -0.677065 3.130295 2.220506 10 1 0 -0.343621 2.326860 3.721303 11 1 0 0.968741 2.438784 2.523494 12 1 0 -1.696895 0.901910 2.189345 13 1 0 -0.427893 -1.041853 1.832241 14 1 0 -1.150770 0.468226 -0.091321 15 1 0 0.443120 1.298726 -0.023843 16 1 0 0.342192 -0.452968 -0.327697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.655558 0.000000 3 C 2.627200 1.517238 0.000000 4 H 3.581435 2.151194 1.091338 0.000000 5 H 2.900112 2.145276 1.089905 1.762075 0.000000 6 H 2.836795 2.184531 1.090214 1.770921 1.762676 7 C 2.157650 1.417256 2.565468 2.949795 3.444032 8 C 3.096978 2.576891 3.135519 3.394322 4.161222 9 H 3.450799 3.372828 4.097343 4.462666 5.062332 10 H 4.023332 3.163683 3.637910 3.566119 4.714031 11 H 3.277289 2.788551 2.815080 3.105831 3.822330 12 H 2.595430 2.136383 3.509262 3.835090 4.278030 13 H 2.192002 1.089902 2.195071 2.588263 2.477338 14 H 1.087737 2.329483 3.588954 4.443036 3.878727 15 H 1.086725 2.296654 2.870502 3.864636 3.243779 16 H 1.092109 2.128321 2.728161 3.737238 2.564145 6 7 8 9 10 6 H 0.000000 7 C 2.847876 0.000000 8 C 2.940915 1.455605 0.000000 9 H 3.819732 2.123714 1.093808 0.000000 10 H 3.573840 2.025991 1.107793 1.734672 0.000000 11 H 2.281238 2.156282 1.086058 1.810709 1.780328 12 H 3.908529 1.089354 2.168365 2.450861 2.491732 13 H 3.104661 2.091704 3.453630 4.197577 3.863144 14 H 3.867324 2.421718 3.452269 3.557464 4.317651 15 H 2.648846 2.485665 2.898022 3.105890 3.962592 16 H 3.056092 3.077720 4.072651 4.513535 4.959050 11 12 13 14 15 11 H 0.000000 12 H 3.095037 0.000000 13 H 3.813562 2.348639 0.000000 14 H 3.900344 2.384905 2.550094 0.000000 15 H 2.839883 3.104082 3.111595 1.798546 0.000000 16 H 4.109025 3.511278 2.367519 1.770143 1.780716 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 -0.792713 -1.345182 0.397726 2 6 0 -0.597954 0.012163 -0.529935 3 6 0 -1.176263 1.241592 0.145398 4 1 0 -0.952105 2.132267 -0.444069 5 1 0 -2.260360 1.149027 0.209088 6 1 0 -0.792543 1.388612 1.155205 7 6 0 0.796274 -0.240867 -0.556769 8 6 0 1.816324 0.321417 0.316226 9 1 0 2.526036 -0.436719 0.659671 10 1 0 2.415274 0.961321 -0.361260 11 1 0 1.443245 0.936214 1.130081 12 1 0 1.141168 -0.967396 -1.291545 13 1 0 -1.084445 -0.239319 -1.472257 14 1 0 -0.438998 -2.264602 -0.063496 15 1 0 -0.387900 -1.217846 1.398167 16 1 0 -1.883375 -1.376301 0.444545 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2020369 4.1074168 3.0674662 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 186.4264241563 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-1704971/273161/Gau-419271.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.000796 -0.000229 -0.003248 Ang= 0.38 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) = -196.909276467 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 0.000193229 0.000036689 -0.000857564 2 6 -0.000050103 -0.000197807 0.000716154 3 6 -0.000018900 0.000071601 -0.000224545 4 1 -0.000041405 -0.000006034 0.000054769 5 1 0.000043857 0.000001078 0.000020738 6 1 -0.000015517 -0.000004073 0.000031919 7 6 0.000117965 0.000196848 -0.000071263 8 6 -0.000878047 -0.000079424 0.000199542 9 1 0.000114427 0.000004380 -0.000124246 10 1 0.000383137 0.000062077 -0.000051415 11 1 0.000197109 -0.000053574 0.000062172 12 1 0.000086661 0.000011548 0.000072661 13 1 0.000151112 -0.000049618 -0.000082465 14 1 -0.000005286 0.000040040 -0.000146256 15 1 -0.000039363 0.000011183 0.000296961 16 1 -0.000238877 -0.000044915 0.000102838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878047 RMS 0.000238167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594445 RMS 0.000134642 Search for a local minimum. Step number 17 out of a maximum of 82 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 13 14 15 16 17 DE= -2.92D-05 DEPred=-2.90D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.8541D+00 4.3955D-01 Trust test= 1.01D+00 RLast= 1.47D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00146 0.00232 0.00276 0.01284 0.02112 Eigenvalues --- 0.02475 0.03896 0.04980 0.05167 0.05432 Eigenvalues --- 0.05660 0.06481 0.06544 0.08290 0.12374 Eigenvalues --- 0.13548 0.14201 0.15096 0.15585 0.16005 Eigenvalues --- 0.16082 0.16241 0.16390 0.16660 0.17176 Eigenvalues --- 0.17862 0.22501 0.24842 0.28279 0.30795 Eigenvalues --- 0.33505 0.34120 0.34755 0.34774 0.34808 Eigenvalues --- 0.34813 0.34818 0.34835 0.34848 0.35072 Eigenvalues --- 0.35189 0.37800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-1.24532323D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21458 0.01822 -0.23280 Iteration 1 RMS(Cart)= 0.00680132 RMS(Int)= 0.00003992 Iteration 2 RMS(Cart)= 0.00004007 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12855 0.00059 -0.00022 0.00254 0.00232 3.13087 R2 2.05553 0.00005 0.00013 0.00006 0.00018 2.05571 R3 2.05361 -0.00007 -0.00006 -0.00025 -0.00031 2.05330 R4 2.06379 -0.00011 0.00019 -0.00047 -0.00028 2.06351 R5 2.86717 -0.00006 -0.00056 0.00001 -0.00055 2.86662 R6 2.67823 0.00013 -0.00029 0.00044 0.00015 2.67837 R7 2.05962 -0.00004 0.00002 -0.00025 -0.00023 2.05939 R8 2.06233 0.00005 -0.00006 0.00019 0.00013 2.06246 R9 2.05962 0.00000 0.00003 0.00002 0.00005 2.05967 R10 2.06021 -0.00002 -0.00004 -0.00002 -0.00006 2.06015 R11 2.75070 -0.00010 0.00104 -0.00082 0.00022 2.75091 R12 2.05858 -0.00009 0.00001 -0.00018 -0.00018 2.05841 R13 2.06700 -0.00001 0.00090 -0.00075 0.00015 2.06715 R14 2.09343 -0.00013 -0.00140 0.00047 -0.00093 2.09250 R15 2.05235 0.00018 -0.00060 0.00094 0.00034 2.05269 A1 2.00111 0.00030 0.00150 0.00004 0.00154 2.00265 A2 1.95622 -0.00043 -0.00027 -0.00265 -0.00292 1.95330 A3 1.73642 -0.00006 -0.00048 0.00043 -0.00005 1.73637 A4 1.94794 0.00005 -0.00005 -0.00003 -0.00008 1.94786 A5 1.89531 -0.00010 -0.00104 0.00018 -0.00085 1.89446 A6 1.91334 0.00024 0.00021 0.00237 0.00258 1.91593 A7 1.94991 -0.00017 0.00054 -0.00136 -0.00081 1.94910 A8 1.55076 0.00017 -0.00294 0.00387 0.00094 1.55169 A9 1.81602 0.00003 0.00093 -0.00089 0.00004 1.81606 A10 2.12711 -0.00012 0.00177 -0.00174 0.00003 2.12714 A11 1.98414 0.00003 0.00020 -0.00022 -0.00002 1.98412 A12 1.96226 0.00008 -0.00112 0.00105 -0.00007 1.96219 A13 1.92049 -0.00009 -0.00052 -0.00026 -0.00077 1.91972 A14 1.91380 0.00009 0.00015 0.00084 0.00100 1.91480 A15 1.96860 -0.00000 0.00049 -0.00017 0.00032 1.96892 A16 1.88092 -0.00000 -0.00009 -0.00001 -0.00010 1.88082 A17 1.89436 0.00002 -0.00014 -0.00029 -0.00043 1.89393 A18 1.88328 -0.00002 0.00009 -0.00011 -0.00002 1.88325 A19 2.22568 -0.00004 0.00075 -0.00101 -0.00026 2.22541 A20 2.03008 0.00005 -0.00028 0.00034 0.00006 2.03013 A21 2.02672 -0.00001 -0.00053 0.00074 0.00020 2.02693 A22 1.95548 0.00005 -0.00372 0.00272 -0.00102 1.95446 A23 1.80826 0.00034 0.00343 0.00048 0.00389 1.81215 A24 2.01238 -0.00019 0.00057 -0.00147 -0.00093 2.01145 A25 1.81480 0.00008 -0.00250 0.00393 0.00144 1.81623 A26 1.96054 0.00000 -0.00146 0.00078 -0.00070 1.95984 A27 1.89339 -0.00024 0.00437 -0.00641 -0.00208 1.89131 D1 3.09079 0.00005 0.00459 0.01012 0.01471 3.10549 D2 -1.02655 -0.00004 0.00530 0.00967 0.01498 -1.01157 D3 0.94312 0.00009 0.00346 0.01170 0.01516 0.95827 D4 -0.94838 -0.00001 0.00560 0.00769 0.01329 -0.93509 D5 1.21747 -0.00010 0.00631 0.00725 0.01357 1.23104 D6 -3.09605 0.00004 0.00446 0.00928 0.01374 -3.08231 D7 1.07281 0.00007 0.00548 0.00963 0.01511 1.08792 D8 -3.04452 -0.00001 0.00619 0.00919 0.01538 -3.02914 D9 -1.07486 0.00012 0.00434 0.01122 0.01556 -1.05930 D10 3.05037 0.00002 0.00826 -0.00159 0.00668 3.05705 D11 -1.16686 0.00003 0.00793 -0.00124 0.00669 -1.16017 D12 0.93233 0.00006 0.00847 -0.00091 0.00756 0.93989 D13 1.25537 -0.00001 0.01070 -0.00467 0.00604 1.26140 D14 -2.96186 -0.00001 0.01037 -0.00432 0.00605 -2.95581 D15 -0.86267 0.00003 0.01092 -0.00400 0.00692 -0.85575 D16 -1.18391 -0.00004 0.00997 -0.00382 0.00614 -1.17777 D17 0.88204 -0.00004 0.00964 -0.00348 0.00616 0.88820 D18 2.98123 0.00000 0.01018 -0.00315 0.00703 2.98826 D19 -1.66589 0.00011 0.00433 -0.00089 0.00344 -1.66245 D20 1.43342 0.00013 0.00217 0.00113 0.00330 1.43673 D21 0.34215 -0.00001 0.00348 -0.00038 0.00310 0.34525 D22 -2.84172 0.00001 0.00132 0.00164 0.00296 -2.83876 D23 2.78925 -0.00000 0.00467 -0.00165 0.00301 2.79226 D24 -0.39462 0.00001 0.00251 0.00037 0.00287 -0.39175 D25 2.37113 -0.00012 -0.00300 0.00249 -0.00050 2.37064 D26 -1.96639 0.00018 -0.00561 0.00844 0.00280 -1.96359 D27 0.09959 0.00001 0.00223 0.00012 0.00236 0.10195 D28 -0.72825 -0.00013 -0.00085 0.00048 -0.00035 -0.72860 D29 1.21741 0.00016 -0.00346 0.00643 0.00295 1.22035 D30 -2.99979 -0.00001 0.00438 -0.00189 0.00250 -2.99729 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.026276 0.001800 NO RMS Displacement 0.006802 0.001200 NO Predicted change in Energy=-6.240545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105206 0.389414 0.202441 2 6 0 0.135408 -0.111595 1.763222 3 6 0 1.610669 -0.265333 2.081182 4 1 0 1.741235 -0.511991 3.136301 5 1 0 2.029977 -1.082474 1.494314 6 1 0 2.186210 0.634273 1.862188 7 6 0 -0.613771 1.006030 2.208734 8 6 0 -0.104265 2.299788 2.639682 9 1 0 -0.682095 3.128070 2.219382 10 1 0 -0.338921 2.329669 3.721420 11 1 0 0.965910 2.440301 2.517640 12 1 0 -1.697572 0.898262 2.192917 13 1 0 -0.426502 -1.042816 1.831810 14 1 0 -1.148816 0.482130 -0.090240 15 1 0 0.455720 1.291802 -0.024862 16 1 0 0.330205 -0.459759 -0.328317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.656787 0.000000 3 C 2.627278 1.516948 0.000000 4 H 3.581817 2.150429 1.091404 0.000000 5 H 2.897308 2.145765 1.089932 1.762085 0.000000 6 H 2.839948 2.184469 1.090182 1.770674 1.762657 7 C 2.159644 1.417334 2.565300 2.951410 3.444074 8 C 3.096719 2.576896 3.135724 3.399794 4.160114 9 H 3.449795 3.372213 4.097689 4.468033 5.060606 10 H 4.025224 3.165328 3.636663 3.569937 4.713215 11 H 3.273160 2.787662 2.815434 3.114466 3.819605 12 H 2.599337 2.136414 3.508689 3.834603 4.278549 13 H 2.193025 1.089780 2.194705 2.585064 2.479872 14 H 1.087833 2.331751 3.590060 4.444237 3.881176 15 H 1.086558 2.295510 2.862516 3.859944 3.228524 16 H 1.091963 2.129249 2.735521 3.741298 2.568848 6 7 8 9 10 6 H 0.000000 7 C 2.845732 0.000000 8 C 2.936786 1.455720 0.000000 9 H 3.817563 2.123166 1.093888 0.000000 10 H 3.564744 2.028739 1.107301 1.735319 0.000000 11 H 2.276069 2.155910 1.086238 1.810498 1.778739 12 H 3.906768 1.089261 2.168525 2.450294 2.496233 13 H 3.104806 2.091629 3.453910 4.196645 3.866775 14 H 3.867496 2.417855 3.442011 3.543047 4.312549 15 H 2.643463 2.492875 2.903344 3.114985 3.967776 16 H 3.072454 3.078353 4.075890 4.515312 4.962763 11 12 13 14 15 11 H 0.000000 12 H 3.094749 0.000000 13 H 3.813303 2.348149 0.000000 14 H 3.886842 2.384765 2.557631 0.000000 15 H 2.836134 3.116101 3.110626 1.798439 0.000000 16 H 4.112657 3.508949 2.361930 1.769560 1.782080 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 -0.792634 -1.345735 0.397998 2 6 0 -0.597946 0.012693 -0.530287 3 6 0 -1.176460 1.241114 0.146051 4 1 0 -0.958270 2.131077 -0.446843 5 1 0 -2.259937 1.145953 0.216586 6 1 0 -0.787040 1.391990 1.153070 7 6 0 0.796506 -0.239395 -0.558408 8 6 0 1.816258 0.320616 0.316586 9 1 0 2.525796 -0.439111 0.657118 10 1 0 2.415119 0.966535 -0.354435 11 1 0 1.441623 0.930278 1.133821 12 1 0 1.141659 -0.963096 -1.295711 13 1 0 -1.084908 -0.238515 -1.472296 14 1 0 -0.426282 -2.263869 -0.056093 15 1 0 -0.398765 -1.210960 1.401647 16 1 0 -1.883338 -1.386036 0.431494 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1998518 4.1059966 3.0677395 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 186.4068477082 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-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000321 0.000120 -0.000238 Ang= -0.05 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) = -196.909286051 A.U. after 8 cycles NFock= 8 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 0.000121730 0.000023486 -0.000477858 2 6 -0.000142767 -0.000040886 0.000474237 3 6 0.000149248 0.000040068 -0.000111268 4 1 -0.000026443 -0.000013090 0.000026728 5 1 -0.000016971 0.000003091 0.000018757 6 1 -0.000017977 -0.000007152 -0.000002118 7 6 0.000191198 0.000069637 -0.000000103 8 6 -0.000522795 0.000078677 -0.000170614 9 1 0.000117939 0.000003256 -0.000023026 10 1 0.000122967 -0.000063644 0.000076383 11 1 0.000121900 -0.000053116 0.000006898 12 1 0.000025558 0.000006131 0.000037011 13 1 0.000103773 -0.000089254 -0.000057159 14 1 -0.000017056 0.000042410 -0.000142266 15 1 -0.000019042 0.000037645 0.000274743 16 1 -0.000191262 -0.000037258 0.000069654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522795 RMS 0.000151604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412233 RMS 0.000090570 Search for a local minimum. Step number 18 out of a maximum of 82 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 13 14 15 16 17 18 DE= -9.58D-06 DEPred=-6.24D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 2.8541D+00 1.4878D-01 Trust test= 1.54D+00 RLast= 4.96D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00076 0.00241 0.00261 0.01306 0.02120 Eigenvalues --- 0.02634 0.03956 0.04830 0.05311 0.05450 Eigenvalues --- 0.05677 0.06322 0.06642 0.07622 0.10858 Eigenvalues --- 0.13685 0.14351 0.14993 0.15589 0.16005 Eigenvalues --- 0.16085 0.16262 0.16622 0.16699 0.17021 Eigenvalues --- 0.18546 0.22481 0.24827 0.28734 0.30674 Eigenvalues --- 0.34025 0.34285 0.34663 0.34760 0.34809 Eigenvalues --- 0.34809 0.34816 0.34839 0.34862 0.35029 Eigenvalues --- 0.35338 0.37783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-1.92297726D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.80901 -0.23578 0.04479 Iteration 1 RMS(Cart)= 0.01796383 RMS(Int)= 0.00024423 Iteration 2 RMS(Cart)= 0.00025558 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13087 0.00029 0.00572 0.00070 0.00642 3.13729 R2 2.05571 0.00006 0.00036 0.00020 0.00056 2.05626 R3 2.05330 -0.00004 -0.00072 -0.00001 -0.00074 2.05256 R4 2.06351 -0.00008 -0.00055 0.00004 -0.00051 2.06300 R5 2.86662 0.00007 -0.00157 0.00072 -0.00085 2.86576 R6 2.67837 -0.00002 -0.00007 -0.00098 -0.00105 2.67732 R7 2.05939 0.00002 -0.00060 0.00020 -0.00040 2.05898 R8 2.06246 0.00003 0.00028 -0.00005 0.00023 2.06269 R9 2.05967 -0.00002 0.00012 -0.00012 0.00001 2.05968 R10 2.06015 -0.00001 -0.00013 -0.00010 -0.00023 2.05991 R11 2.75091 -0.00012 0.00051 0.00011 0.00061 2.75152 R12 2.05841 -0.00003 -0.00043 0.00014 -0.00029 2.05812 R13 2.06715 -0.00005 0.00037 0.00018 0.00055 2.06770 R14 2.09250 0.00005 -0.00206 0.00056 -0.00149 2.09100 R15 2.05269 0.00011 0.00070 -0.00043 0.00026 2.05296 A1 2.00265 0.00028 0.00353 0.00213 0.00567 2.00832 A2 1.95330 -0.00041 -0.00581 -0.00174 -0.00755 1.94575 A3 1.73637 -0.00003 -0.00066 -0.00099 -0.00165 1.73473 A4 1.94786 0.00005 0.00001 0.00019 0.00021 1.94807 A5 1.89446 -0.00009 -0.00204 -0.00071 -0.00274 1.89171 A6 1.91593 0.00021 0.00530 0.00103 0.00633 1.92225 A7 1.94910 -0.00008 -0.00150 -0.00059 -0.00208 1.94702 A8 1.55169 -0.00003 0.00095 -0.00609 -0.00513 1.54657 A9 1.81606 0.00007 -0.00027 0.00145 0.00118 1.81723 A10 2.12714 0.00001 0.00053 0.00203 0.00254 2.12969 A11 1.98412 -0.00004 0.00024 -0.00018 0.00005 1.98417 A12 1.96219 0.00007 -0.00016 0.00180 0.00163 1.96382 A13 1.91972 -0.00004 -0.00171 -0.00045 -0.00216 1.91756 A14 1.91480 0.00000 0.00230 -0.00078 0.00152 1.91632 A15 1.96892 -0.00001 0.00066 0.00017 0.00084 1.96976 A16 1.88082 0.00001 -0.00023 0.00006 -0.00017 1.88065 A17 1.89393 0.00002 -0.00104 0.00058 -0.00045 1.89347 A18 1.88325 0.00001 -0.00002 0.00044 0.00042 1.88367 A19 2.22541 0.00001 -0.00054 0.00118 0.00064 2.22605 A20 2.03013 0.00001 0.00017 -0.00021 -0.00003 2.03010 A21 2.02693 -0.00002 0.00039 -0.00105 -0.00067 2.02626 A22 1.95446 0.00014 -0.00243 0.00028 -0.00216 1.95230 A23 1.81215 0.00000 0.00824 -0.00234 0.00590 1.81805 A24 2.01145 -0.00014 -0.00157 0.00041 -0.00117 2.01028 A25 1.81623 0.00008 0.00268 -0.00205 0.00063 1.81687 A26 1.95984 -0.00002 -0.00138 -0.00037 -0.00176 1.95808 A27 1.89131 -0.00004 -0.00438 0.00386 -0.00051 1.89080 D1 3.10549 0.00003 0.03207 0.00432 0.03638 -3.14131 D2 -1.01157 0.00000 0.03273 0.00357 0.03630 -0.97526 D3 0.95827 0.00007 0.03279 0.00394 0.03673 0.99501 D4 -0.93509 -0.00003 0.02992 0.00487 0.03479 -0.90030 D5 1.23104 -0.00006 0.03058 0.00413 0.03471 1.26575 D6 -3.08231 0.00001 0.03064 0.00450 0.03514 -3.04717 D7 1.08792 0.00003 0.03342 0.00487 0.03828 1.12621 D8 -3.02914 0.00001 0.03408 0.00412 0.03820 -2.99094 D9 -1.05930 0.00008 0.03413 0.00450 0.03863 -1.02066 D10 3.05705 -0.00003 0.01548 -0.00474 0.01073 3.06778 D11 -1.16017 -0.00004 0.01556 -0.00542 0.01014 -1.15003 D12 0.93989 -0.00003 0.01758 -0.00529 0.01228 0.95218 D13 1.26140 0.00006 0.01504 0.00248 0.01752 1.27893 D14 -2.95581 0.00004 0.01512 0.00181 0.01693 -2.93889 D15 -0.85575 0.00006 0.01714 0.00193 0.01907 -0.83667 D16 -1.17777 -0.00002 0.01424 -0.00343 0.01082 -1.16695 D17 0.88820 -0.00003 0.01433 -0.00410 0.01022 0.89842 D18 2.98826 -0.00002 0.01634 -0.00397 0.01237 3.00063 D19 -1.66245 0.00011 0.00563 0.00788 0.01352 -1.64893 D20 1.43673 0.00010 0.00624 0.00555 0.01179 1.44852 D21 0.34525 -0.00000 0.00461 0.00359 0.00820 0.35345 D22 -2.83876 -0.00002 0.00522 0.00126 0.00648 -2.83228 D23 2.79226 0.00003 0.00554 0.00872 0.01426 2.80652 D24 -0.39175 0.00002 0.00615 0.00639 0.01254 -0.37921 D25 2.37064 -0.00005 -0.01203 -0.00070 -0.01273 2.35791 D26 -1.96359 0.00010 -0.00558 -0.00420 -0.00977 -1.97336 D27 0.10195 -0.00003 -0.00627 -0.00080 -0.00708 0.09487 D28 -0.72860 -0.00004 -0.01264 0.00161 -0.01102 -0.73963 D29 1.22035 0.00011 -0.00618 -0.00189 -0.00807 1.21228 D30 -2.99729 -0.00002 -0.00687 0.00150 -0.00537 -3.00267 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.078222 0.001800 NO RMS Displacement 0.017967 0.001200 NO Predicted change in Energy=-9.724601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103430 0.395415 0.206503 2 6 0 0.138351 -0.115615 1.767465 3 6 0 1.614148 -0.266984 2.081908 4 1 0 1.744333 -0.530448 3.133132 5 1 0 2.038607 -1.072235 1.482438 6 1 0 2.185364 0.639053 1.879327 7 6 0 -0.614076 0.999308 2.212506 8 6 0 -0.110137 2.299064 2.632916 9 1 0 -0.690356 3.120075 2.201046 10 1 0 -0.343537 2.343371 3.713623 11 1 0 0.959473 2.442523 2.508141 12 1 0 -1.697171 0.885342 2.203912 13 1 0 -0.420700 -1.048644 1.831297 14 1 0 -1.145167 0.523524 -0.080541 15 1 0 0.485206 1.280192 -0.018087 16 1 0 0.297279 -0.468169 -0.327770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.660184 0.000000 3 C 2.627925 1.516497 0.000000 4 H 3.582821 2.148560 1.091528 0.000000 5 H 2.893153 2.146471 1.089935 1.762078 0.000000 6 H 2.845396 2.184559 1.090060 1.770386 1.762829 7 C 2.156268 1.416778 2.566229 2.958006 3.443982 8 C 3.084057 2.577096 3.140282 3.419856 4.160091 9 H 3.427311 3.368150 4.098427 4.485846 5.053623 10 H 4.018965 3.172753 3.648147 3.599306 4.724316 11 H 3.258520 2.786917 2.819876 3.137702 3.817082 12 H 2.601861 2.135777 3.508215 3.835605 4.278864 13 H 2.196798 1.089567 2.194175 2.578890 2.484039 14 H 1.088127 2.339026 3.593731 4.448343 3.889186 15 H 1.086169 2.292766 2.842225 3.846297 3.193516 16 H 1.091692 2.130624 2.753392 3.751757 2.583403 6 7 8 9 10 6 H 0.000000 7 C 2.842121 0.000000 8 C 2.931357 1.456044 0.000000 9 H 3.811658 2.122169 1.094178 0.000000 10 H 3.558747 2.032991 1.106511 1.735351 0.000000 11 H 2.269519 2.155534 1.086377 1.809785 1.777879 12 H 3.903856 1.089109 2.168255 2.451064 2.497479 13 H 3.105189 2.092086 3.456326 4.193763 3.880061 14 H 3.866117 2.401352 3.403921 3.486341 4.283706 15 H 2.627123 2.502570 2.901784 3.113144 3.967723 16 H 3.108389 3.071979 4.072987 4.499536 4.964701 11 12 13 14 15 11 H 0.000000 12 H 3.094370 0.000000 13 H 3.814609 2.347024 0.000000 14 H 3.848810 2.377888 2.579086 0.000000 15 H 2.820952 3.139419 3.108755 1.798488 0.000000 16 H 4.117404 3.495602 2.348193 1.767830 1.785493 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 -0.768397 -1.353793 0.398998 2 6 0 -0.600240 0.010364 -0.532135 3 6 0 -1.194733 1.227337 0.150008 4 1 0 -1.003398 2.119146 -0.449577 5 1 0 -2.274922 1.110856 0.237081 6 1 0 -0.793168 1.390546 1.150177 7 6 0 0.796396 -0.225504 -0.564267 8 6 0 1.811282 0.334383 0.316981 9 1 0 2.520998 -0.426272 0.655997 10 1 0 2.412046 0.988487 -0.343016 11 1 0 1.430112 0.934918 1.138128 12 1 0 1.148890 -0.936925 -1.309778 13 1 0 -1.088638 -0.247108 -1.471461 14 1 0 -0.359970 -2.263073 -0.037370 15 1 0 -0.400600 -1.194208 1.408464 16 1 0 -1.857194 -1.433090 0.403847 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2002198 4.1055827 3.0736474 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 186.4298539482 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= 2.10D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001100 -0.000450 -0.006312 Ang= -0.74 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) = -196.909298589 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000004051 0.000029362 0.000112734 2 6 -0.000107391 -0.000032108 0.000099375 3 6 0.000276098 -0.000001188 0.000070611 4 1 0.000004591 -0.000013957 -0.000025068 5 1 -0.000084966 -0.000004884 0.000002616 6 1 -0.000023855 0.000011031 -0.000036234 7 6 -0.000014749 -0.000078445 -0.000136019 8 6 -0.000083165 0.000379460 -0.000366895 9 1 0.000142322 -0.000053969 0.000070435 10 1 -0.000072445 -0.000206321 0.000199841 11 1 0.000045284 -0.000021002 -0.000035003 12 1 -0.000041368 -0.000034489 -0.000004731 13 1 0.000056562 -0.000043995 0.000048634 14 1 -0.000012243 0.000045178 -0.000130893 15 1 0.000007394 0.000042514 0.000124349 16 1 -0.000096118 -0.000017188 0.000006250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379460 RMS 0.000113098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323419 RMS 0.000089643 Search for a local minimum. Step number 19 out of a maximum of 82 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 13 14 15 16 17 18 19 DE= -1.25D-05 DEPred=-9.72D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.8541D+00 3.7175D-01 Trust test= 1.29D+00 RLast= 1.24D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00057 0.00237 0.00257 0.01280 0.02168 Eigenvalues --- 0.02543 0.03963 0.04650 0.05310 0.05443 Eigenvalues --- 0.05670 0.06257 0.06583 0.07353 0.10589 Eigenvalues --- 0.13858 0.14368 0.15225 0.15593 0.16005 Eigenvalues --- 0.16129 0.16274 0.16571 0.16671 0.17338 Eigenvalues --- 0.19206 0.22852 0.25623 0.28818 0.30680 Eigenvalues --- 0.34139 0.34599 0.34681 0.34752 0.34808 Eigenvalues --- 0.34818 0.34821 0.34842 0.34864 0.35293 Eigenvalues --- 0.35746 0.38281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-8.36634558D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73904 -0.59357 -0.26268 0.07165 0.04556 Iteration 1 RMS(Cart)= 0.01269974 RMS(Int)= 0.00013201 Iteration 2 RMS(Cart)= 0.00013774 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13729 -0.00006 0.00479 -0.00038 0.00441 3.14170 R2 2.05626 0.00005 0.00041 0.00007 0.00047 2.05673 R3 2.05256 0.00001 -0.00054 0.00006 -0.00048 2.05208 R4 2.06300 -0.00002 -0.00047 0.00013 -0.00034 2.06266 R5 2.86576 0.00017 -0.00041 0.00056 0.00015 2.86591 R6 2.67732 -0.00008 -0.00056 -0.00069 -0.00125 2.67607 R7 2.05898 0.00001 -0.00029 -0.00024 -0.00053 2.05845 R8 2.06269 -0.00002 0.00020 -0.00014 0.00006 2.06275 R9 2.05968 -0.00003 -0.00000 -0.00006 -0.00006 2.05962 R10 2.05991 0.00000 -0.00017 0.00001 -0.00016 2.05976 R11 2.75152 0.00006 0.00019 0.00072 0.00091 2.75244 R12 2.05812 0.00005 -0.00022 0.00016 -0.00006 2.05806 R13 2.06770 -0.00014 0.00017 -0.00023 -0.00006 2.06764 R14 2.09100 0.00020 -0.00081 0.00050 -0.00032 2.09069 R15 2.05296 0.00004 0.00039 -0.00039 -0.00000 2.05295 A1 2.00832 0.00023 0.00388 0.00097 0.00486 2.01318 A2 1.94575 -0.00022 -0.00594 0.00030 -0.00564 1.94011 A3 1.73473 0.00001 -0.00092 -0.00032 -0.00124 1.73348 A4 1.94807 -0.00002 0.00010 -0.00018 -0.00008 1.94799 A5 1.89171 -0.00008 -0.00178 -0.00043 -0.00220 1.88951 A6 1.92225 0.00009 0.00495 -0.00044 0.00451 1.92676 A7 1.94702 0.00002 -0.00184 -0.00009 -0.00193 1.94509 A8 1.54657 -0.00020 -0.00260 -0.00339 -0.00599 1.54058 A9 1.81723 0.00011 0.00075 0.00187 0.00263 1.81986 A10 2.12969 0.00013 0.00128 0.00076 0.00201 2.13170 A11 1.98417 -0.00009 -0.00011 0.00009 -0.00002 1.98415 A12 1.96382 0.00001 0.00149 0.00024 0.00173 1.96555 A13 1.91756 0.00004 -0.00152 0.00044 -0.00108 1.91648 A14 1.91632 -0.00011 0.00113 -0.00107 0.00006 1.91637 A15 1.96976 -0.00003 0.00053 -0.00026 0.00026 1.97002 A16 1.88065 0.00002 -0.00011 0.00011 -0.00000 1.88065 A17 1.89347 0.00002 -0.00031 0.00043 0.00012 1.89360 A18 1.88367 0.00006 0.00027 0.00038 0.00065 1.88432 A19 2.22605 -0.00005 0.00025 -0.00032 -0.00008 2.22597 A20 2.03010 -0.00000 0.00004 0.00011 0.00015 2.03025 A21 2.02626 0.00006 -0.00032 0.00029 -0.00003 2.02623 A22 1.95230 0.00018 -0.00066 0.00031 -0.00035 1.95194 A23 1.81805 -0.00032 0.00389 -0.00343 0.00046 1.81851 A24 2.01028 -0.00005 -0.00124 0.00119 -0.00004 2.01024 A25 1.81687 0.00011 0.00139 -0.00070 0.00068 1.81754 A26 1.95808 -0.00004 -0.00103 0.00024 -0.00079 1.95729 A27 1.89080 0.00011 -0.00174 0.00200 0.00027 1.89107 D1 -3.14131 -0.00001 0.02698 0.00071 0.02768 -3.11362 D2 -0.97526 0.00005 0.02674 -0.00004 0.02671 -0.94856 D3 0.99501 0.00002 0.02766 -0.00054 0.02712 1.02213 D4 -0.90030 -0.00003 0.02512 0.00157 0.02668 -0.87362 D5 1.26575 0.00002 0.02488 0.00082 0.02570 1.29145 D6 -3.04717 -0.00001 0.02580 0.00032 0.02611 -3.02105 D7 1.12621 -0.00001 0.02804 0.00101 0.02904 1.15525 D8 -2.99094 0.00004 0.02780 0.00026 0.02807 -2.96287 D9 -1.02066 0.00001 0.02872 -0.00024 0.02848 -0.99218 D10 3.06778 -0.00008 0.00608 -0.00224 0.00384 3.07162 D11 -1.15003 -0.00010 0.00571 -0.00249 0.00323 -1.14681 D12 0.95218 -0.00012 0.00720 -0.00293 0.00427 0.95645 D13 1.27893 0.00010 0.01010 0.00182 0.01193 1.29085 D14 -2.93889 0.00008 0.00974 0.00157 0.01131 -2.92758 D15 -0.83667 0.00006 0.01122 0.00113 0.01236 -0.82432 D16 -1.16695 0.00002 0.00568 0.00016 0.00585 -1.16111 D17 0.89842 0.00000 0.00531 -0.00009 0.00523 0.90365 D18 3.00063 -0.00002 0.00680 -0.00053 0.00627 3.00691 D19 -1.64893 0.00003 0.00978 -0.00138 0.00840 -1.64054 D20 1.44852 0.00005 0.00876 0.00073 0.00949 1.45801 D21 0.35345 -0.00005 0.00613 -0.00359 0.00253 0.35599 D22 -2.83228 -0.00003 0.00511 -0.00148 0.00362 -2.82866 D23 2.80652 -0.00000 0.00993 -0.00200 0.00793 2.81446 D24 -0.37921 0.00002 0.00891 0.00011 0.00903 -0.37018 D25 2.35791 0.00004 -0.00513 0.00300 -0.00213 2.35578 D26 -1.97336 0.00007 -0.00175 0.00049 -0.00125 -1.97462 D27 0.09487 -0.00003 -0.00191 0.00128 -0.00063 0.09424 D28 -0.73963 0.00002 -0.00411 0.00089 -0.00323 -0.74285 D29 1.21228 0.00005 -0.00073 -0.00162 -0.00235 1.20994 D30 -3.00267 -0.00005 -0.00090 -0.00082 -0.00172 -3.00439 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.059603 0.001800 NO RMS Displacement 0.012699 0.001200 NO Predicted change in Energy=-4.201483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102070 0.400370 0.210371 2 6 0 0.140112 -0.119029 1.770991 3 6 0 1.616764 -0.267860 2.082993 4 1 0 1.747546 -0.540338 3.131876 5 1 0 2.043603 -1.066486 1.476450 6 1 0 2.184647 0.641981 1.888709 7 6 0 -0.614746 0.994545 2.213167 8 6 0 -0.114085 2.298360 2.626535 9 1 0 -0.697412 3.115139 2.190925 10 1 0 -0.345403 2.347570 3.707307 11 1 0 0.954731 2.444844 2.498516 12 1 0 -1.697387 0.876363 2.209312 13 1 0 -0.416414 -1.053399 1.832416 14 1 0 -1.141405 0.555064 -0.073205 15 1 0 0.507035 1.271481 -0.011812 16 1 0 0.272671 -0.472836 -0.326735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.662517 0.000000 3 C 2.628238 1.516574 0.000000 4 H 3.583462 2.147871 1.091560 0.000000 5 H 2.891113 2.146556 1.089903 1.762077 0.000000 6 H 2.846800 2.184747 1.089976 1.770424 1.763153 7 C 2.151064 1.416114 2.567148 2.963160 3.443460 8 C 3.072517 2.576886 3.142731 3.432090 4.159386 9 H 3.412770 3.367140 4.100212 4.497301 5.050705 10 H 4.009908 3.173193 3.650886 3.612695 4.726504 11 H 3.245352 2.786815 2.823067 3.152937 3.815717 12 H 2.601418 2.135260 3.508390 3.837411 4.278639 13 H 2.200747 1.089285 2.194008 2.575762 2.485671 14 H 1.088376 2.344728 3.596372 4.451796 3.895527 15 H 1.085914 2.290532 2.826531 3.834622 3.168920 16 H 1.091514 2.131480 2.766838 3.760559 2.596170 6 7 8 9 10 6 H 0.000000 7 C 2.840102 0.000000 8 C 2.927823 1.456526 0.000000 9 H 3.809739 2.122321 1.094146 0.000000 10 H 3.552110 2.033636 1.106344 1.735652 0.000000 11 H 2.266026 2.155934 1.086376 1.809277 1.777916 12 H 3.902296 1.089079 2.168639 2.452021 2.497258 13 H 3.105318 2.092459 3.457791 4.193352 3.884180 14 H 3.862549 2.387051 3.373880 3.446360 4.258987 15 H 2.612017 2.507114 2.898473 3.114774 3.964399 16 H 3.131559 3.064608 4.068281 4.489236 4.960867 11 12 13 14 15 11 H 0.000000 12 H 3.094754 0.000000 13 H 3.815944 2.346684 0.000000 14 H 3.818220 2.371126 2.596952 0.000000 15 H 2.806947 3.154202 3.107894 1.798438 0.000000 16 H 4.118265 3.483246 2.339620 1.766484 1.787945 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 -0.747472 -1.359667 0.400152 2 6 0 -0.602173 0.007830 -0.534087 3 6 0 -1.209368 1.215831 0.152969 4 1 0 -1.036857 2.109556 -0.449525 5 1 0 -2.286829 1.082910 0.249392 6 1 0 -0.801203 1.386308 1.149156 7 6 0 0.795740 -0.215924 -0.568054 8 6 0 1.806319 0.346682 0.317199 9 1 0 2.521048 -0.410912 0.652412 10 1 0 2.402438 1.009369 -0.338153 11 1 0 1.420188 0.938821 1.142115 12 1 0 1.154306 -0.918372 -1.319112 13 1 0 -1.091256 -0.254173 -1.471473 14 1 0 -0.307262 -2.261171 -0.021829 15 1 0 -0.399539 -1.181099 1.413200 16 1 0 -1.833311 -1.469754 0.384743 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2011612 4.1081735 3.0800561 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 186.4750102043 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-1704971/273161/Gau-419271.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.000647 -0.000462 -0.005329 Ang= -0.62 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) = -196.909305594 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 -0.000094938 0.000015698 0.000417975 2 6 0.000217749 -0.000018340 -0.000017334 3 6 0.000121784 -0.000042103 0.000059972 4 1 0.000003966 -0.000008295 -0.000034457 5 1 -0.000051513 -0.000009080 -0.000002243 6 1 -0.000013132 0.000001987 -0.000030552 7 6 -0.000122637 -0.000035937 -0.000187200 8 6 -0.000136998 0.000400451 -0.000279007 9 1 0.000146405 -0.000054669 0.000072755 10 1 -0.000044347 -0.000180193 0.000179805 11 1 0.000039483 -0.000035741 -0.000028946 12 1 -0.000021124 -0.000024946 -0.000022505 13 1 -0.000022533 -0.000053400 0.000037901 14 1 -0.000001336 0.000031926 -0.000123741 15 1 0.000018019 0.000024549 -0.000000072 16 1 -0.000038848 -0.000011908 -0.000042351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417975 RMS 0.000120149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270869 RMS 0.000084178 Search for a local minimum. Step number 20 out of a maximum of 82 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 13 14 15 16 17 18 19 20 DE= -7.01D-06 DEPred=-4.20D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 2.8541D+00 2.6480D-01 Trust test= 1.67D+00 RLast= 8.83D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00040 0.00229 0.00246 0.01322 0.02148 Eigenvalues --- 0.02384 0.03835 0.04631 0.05251 0.05481 Eigenvalues --- 0.05667 0.06187 0.06776 0.07242 0.10397 Eigenvalues --- 0.13971 0.14418 0.15524 0.15884 0.16026 Eigenvalues --- 0.16114 0.16309 0.16360 0.16668 0.17386 Eigenvalues --- 0.18695 0.22877 0.26712 0.28514 0.30723 Eigenvalues --- 0.34130 0.34505 0.34606 0.34756 0.34808 Eigenvalues --- 0.34816 0.34823 0.34854 0.34892 0.35117 Eigenvalues --- 0.35359 0.38982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-8.19794371D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53674 -2.00000 0.90106 -0.45807 0.01096 RFO-DIIS coefs: 0.00930 Iteration 1 RMS(Cart)= 0.01576699 RMS(Int)= 0.00021288 Iteration 2 RMS(Cart)= 0.00022227 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14170 -0.00020 0.00477 -0.00030 0.00447 3.14617 R2 2.05673 0.00004 0.00054 0.00009 0.00063 2.05737 R3 2.05208 0.00003 -0.00053 0.00005 -0.00048 2.05160 R4 2.06266 0.00002 -0.00041 0.00016 -0.00026 2.06241 R5 2.86591 0.00007 0.00043 -0.00064 -0.00021 2.86570 R6 2.67607 0.00005 -0.00135 0.00018 -0.00117 2.67490 R7 2.05845 0.00006 -0.00073 0.00029 -0.00044 2.05801 R8 2.06275 -0.00003 0.00004 -0.00005 -0.00001 2.06274 R9 2.05962 -0.00001 -0.00008 0.00005 -0.00002 2.05959 R10 2.05976 0.00000 -0.00016 -0.00004 -0.00020 2.05956 R11 2.75244 0.00010 0.00116 0.00015 0.00131 2.75374 R12 2.05806 0.00002 -0.00003 -0.00012 -0.00015 2.05792 R13 2.06764 -0.00015 -0.00033 -0.00017 -0.00050 2.06714 R14 2.09069 0.00018 -0.00012 0.00010 -0.00003 2.09066 R15 2.05295 0.00004 0.00005 0.00005 0.00010 2.05306 A1 2.01318 0.00018 0.00542 0.00145 0.00687 2.02005 A2 1.94011 -0.00006 -0.00645 0.00012 -0.00632 1.93379 A3 1.73348 0.00004 -0.00111 -0.00004 -0.00115 1.73233 A4 1.94799 -0.00007 -0.00026 -0.00031 -0.00055 1.94744 A5 1.88951 -0.00008 -0.00241 -0.00095 -0.00336 1.88615 A6 1.92676 -0.00001 0.00511 -0.00036 0.00475 1.93151 A7 1.94509 0.00010 -0.00238 0.00070 -0.00168 1.94341 A8 1.54058 -0.00025 -0.00622 -0.00270 -0.00892 1.53166 A9 1.81986 0.00006 0.00348 -0.00042 0.00306 1.82292 A10 2.13170 0.00018 0.00181 0.00170 0.00349 2.13519 A11 1.98415 -0.00009 -0.00009 0.00012 0.00002 1.98417 A12 1.96555 -0.00003 0.00193 -0.00032 0.00161 1.96716 A13 1.91648 0.00003 -0.00096 -0.00031 -0.00127 1.91521 A14 1.91637 -0.00007 -0.00020 0.00019 -0.00001 1.91637 A15 1.97002 -0.00002 0.00013 0.00012 0.00025 1.97027 A16 1.88065 0.00001 0.00004 -0.00003 0.00000 1.88066 A17 1.89360 0.00002 0.00023 0.00001 0.00024 1.89384 A18 1.88432 0.00004 0.00079 0.00002 0.00081 1.88513 A19 2.22597 -0.00001 -0.00057 0.00045 -0.00012 2.22586 A20 2.03025 -0.00003 0.00028 -0.00029 -0.00001 2.03024 A21 2.02623 0.00003 0.00037 -0.00015 0.00022 2.02644 A22 1.95194 0.00018 0.00022 0.00098 0.00120 1.95314 A23 1.81851 -0.00027 -0.00051 -0.00059 -0.00111 1.81741 A24 2.01024 -0.00007 0.00003 -0.00063 -0.00060 2.00964 A25 1.81754 0.00010 0.00151 0.00036 0.00187 1.81941 A26 1.95729 -0.00003 -0.00063 -0.00008 -0.00071 1.95658 A27 1.89107 0.00009 -0.00046 -0.00002 -0.00048 1.89058 D1 -3.11362 -0.00004 0.03177 0.00310 0.03486 -3.07876 D2 -0.94856 0.00007 0.03038 0.00391 0.03430 -0.91425 D3 1.02213 -0.00002 0.03100 0.00283 0.03383 1.05596 D4 -0.87362 -0.00003 0.03025 0.00403 0.03427 -0.83935 D5 1.29145 0.00008 0.02887 0.00484 0.03372 1.32516 D6 -3.02105 -0.00001 0.02949 0.00376 0.03325 -2.98781 D7 1.15525 -0.00004 0.03308 0.00365 0.03672 1.19197 D8 -2.96287 0.00007 0.03170 0.00446 0.03617 -2.92670 D9 -0.99218 -0.00002 0.03232 0.00338 0.03570 -0.95648 D10 3.07162 -0.00007 0.00334 0.00019 0.00352 3.07514 D11 -1.14681 -0.00008 0.00269 0.00008 0.00276 -1.14405 D12 0.95645 -0.00010 0.00364 0.00031 0.00395 0.96040 D13 1.29085 0.00009 0.01217 0.00227 0.01445 1.30530 D14 -2.92758 0.00007 0.01152 0.00216 0.01369 -2.91389 D15 -0.82432 0.00006 0.01247 0.00240 0.01488 -0.80944 D16 -1.16111 0.00001 0.00607 0.00022 0.00628 -1.15482 D17 0.90365 0.00000 0.00542 0.00011 0.00552 0.90917 D18 3.00691 -0.00002 0.00637 0.00034 0.00671 3.01362 D19 -1.64054 -0.00004 0.00800 -0.00021 0.00779 -1.63275 D20 1.45801 -0.00002 0.01047 0.00008 0.01055 1.46856 D21 0.35599 -0.00005 0.00136 -0.00076 0.00059 0.35658 D22 -2.82866 -0.00002 0.00383 -0.00048 0.00335 -2.82530 D23 2.81446 0.00000 0.00670 0.00142 0.00812 2.82258 D24 -0.37018 0.00003 0.00917 0.00170 0.01088 -0.35930 D25 2.35578 0.00003 0.00310 0.00031 0.00341 2.35919 D26 -1.97462 0.00008 0.00467 0.00084 0.00551 -1.96911 D27 0.09424 -0.00003 0.00378 0.00006 0.00385 0.09808 D28 -0.74285 0.00001 0.00064 0.00002 0.00066 -0.74219 D29 1.20994 0.00006 0.00220 0.00055 0.00276 1.21270 D30 -3.00439 -0.00005 0.00131 -0.00022 0.00110 -3.00329 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.074678 0.001800 NO RMS Displacement 0.015762 0.001200 NO Predicted change in Energy=-4.068015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100397 0.406353 0.215850 2 6 0 0.142911 -0.122960 1.775487 3 6 0 1.620297 -0.268957 2.084790 4 1 0 1.751681 -0.551141 3.131024 5 1 0 2.049599 -1.060427 1.470677 6 1 0 2.184503 0.644902 1.899451 7 6 0 -0.615777 0.989372 2.212225 8 6 0 -0.119706 2.298028 2.618201 9 1 0 -0.707973 3.110719 2.182251 10 1 0 -0.345324 2.348657 3.700098 11 1 0 0.947871 2.448831 2.484525 12 1 0 -1.697743 0.865773 2.212636 13 1 0 -0.410923 -1.058830 1.834276 14 1 0 -1.135690 0.594582 -0.063488 15 1 0 0.534199 1.259029 -0.005269 16 1 0 0.240659 -0.478158 -0.324918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.664884 0.000000 3 C 2.628644 1.516461 0.000000 4 H 3.584024 2.146849 1.091556 0.000000 5 H 2.889380 2.146442 1.089890 1.762067 0.000000 6 H 2.848190 2.184738 1.089871 1.770488 1.763574 7 C 2.142672 1.415497 2.568980 2.970224 3.443225 8 C 3.057793 2.576882 3.146672 3.447150 4.159557 9 H 3.398452 3.368403 4.105185 4.512127 5.050644 10 H 3.996563 3.170393 3.650312 3.623548 4.725233 11 H 3.227611 2.786540 2.828129 3.172366 3.815309 12 H 2.598026 2.134643 3.509037 3.840522 4.278238 13 H 2.205105 1.089054 2.193743 2.572189 2.487242 14 H 1.088711 2.351918 3.599481 4.455839 3.903689 15 H 1.085662 2.287814 2.807614 3.820381 3.139225 16 H 1.091379 2.132468 2.784575 3.772539 2.614472 6 7 8 9 10 6 H 0.000000 7 C 2.838672 0.000000 8 C 2.925544 1.457218 0.000000 9 H 3.811384 2.123561 1.093881 0.000000 10 H 3.541911 2.033364 1.106331 1.736696 0.000000 11 H 2.264007 2.156192 1.086431 1.808669 1.777640 12 H 3.901115 1.089002 2.169340 2.453640 2.498104 13 H 3.105348 2.092831 3.459457 4.194575 3.885429 14 H 3.857376 2.367496 3.335477 3.399593 4.226824 15 H 2.593957 2.512457 2.896499 3.123618 3.961136 16 H 3.160318 3.053558 4.061898 4.479490 4.953282 11 12 13 14 15 11 H 0.000000 12 H 3.095039 0.000000 13 H 3.817438 2.345881 0.000000 14 H 3.777809 2.360125 2.619268 0.000000 15 H 2.790310 3.171012 3.106389 1.798168 0.000000 16 H 4.118298 3.464496 2.328918 1.764498 1.790574 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 -0.719830 -1.366633 0.401409 2 6 0 -0.604766 0.004429 -0.536028 3 6 0 -1.228694 1.200624 0.156421 4 1 0 -1.079310 2.096375 -0.449227 5 1 0 -2.302393 1.046848 0.263122 6 1 0 -0.813833 1.380332 1.148093 7 6 0 0.794731 -0.204749 -0.571818 8 6 0 1.800241 0.363167 0.316948 9 1 0 2.525277 -0.387212 0.645322 10 1 0 2.384927 1.039996 -0.334215 11 1 0 1.407562 0.943144 1.147467 12 1 0 1.160357 -0.896895 -1.328903 13 1 0 -1.094057 -0.264026 -1.471210 14 1 0 -0.239484 -2.256652 -0.001613 15 1 0 -0.399116 -1.165887 1.419007 16 1 0 -1.800021 -1.517054 0.360563 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2048320 4.1113281 3.0875120 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 186.5398034443 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= 2.05D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 -0.000674 -0.000650 -0.007060 Ang= -0.82 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) = -196.909312367 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000111388 0.000010136 0.000497006 2 6 0.000326046 -0.000022550 -0.000072915 3 6 -0.000040638 -0.000047631 0.000032797 4 1 0.000010580 -0.000008089 -0.000017853 5 1 -0.000014316 -0.000001944 -0.000000478 6 1 0.000010495 0.000004169 -0.000009195 7 6 -0.000154168 -0.000033120 -0.000262957 8 6 -0.000095609 0.000297058 -0.000072609 9 1 0.000098886 -0.000053659 0.000039174 10 1 0.000001236 -0.000095858 0.000097511 11 1 0.000023352 -0.000030093 -0.000013269 12 1 -0.000002148 -0.000021963 -0.000017617 13 1 -0.000050576 -0.000021972 0.000036996 14 1 -0.000002420 0.000018057 -0.000091563 15 1 0.000003562 0.000013359 -0.000079962 16 1 -0.000002895 -0.000005899 -0.000065065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497006 RMS 0.000114886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236719 RMS 0.000067918 Search for a local minimum. Step number 21 out of a maximum of 82 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 13 14 15 16 17 18 19 20 21 DE= -6.77D-06 DEPred=-4.07D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.8541D+00 3.3338D-01 Trust test= 1.66D+00 RLast= 1.11D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 -1 -1 1 1 ITU= 0 Eigenvalues --- 0.00030 0.00211 0.00242 0.01339 0.02037 Eigenvalues --- 0.02305 0.03742 0.04685 0.05217 0.05459 Eigenvalues --- 0.05669 0.06052 0.06616 0.07441 0.10244 Eigenvalues --- 0.13898 0.14377 0.14789 0.15662 0.15992 Eigenvalues --- 0.16121 0.16242 0.16506 0.16661 0.17363 Eigenvalues --- 0.18311 0.22743 0.25648 0.28454 0.31283 Eigenvalues --- 0.33681 0.34161 0.34606 0.34751 0.34793 Eigenvalues --- 0.34816 0.34822 0.34843 0.34876 0.34998 Eigenvalues --- 0.35456 0.37993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 RFO step: Lambda=-4.99055516D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.42333 0.22538 -1.02504 0.79466 -0.41833 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01113530 RMS(Int)= 0.00010672 Iteration 2 RMS(Cart)= 0.00011157 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14617 -0.00022 0.00331 -0.00068 0.00263 3.14881 R2 2.05737 0.00003 0.00044 0.00007 0.00051 2.05788 R3 2.05160 0.00003 -0.00037 0.00010 -0.00027 2.05133 R4 2.06241 0.00004 -0.00025 0.00015 -0.00010 2.06231 R5 2.86570 -0.00002 0.00009 -0.00052 -0.00042 2.86527 R6 2.67490 0.00005 -0.00085 0.00009 -0.00076 2.67414 R7 2.05801 0.00005 -0.00048 0.00032 -0.00015 2.05786 R8 2.06274 -0.00001 0.00000 0.00000 0.00001 2.06275 R9 2.05959 -0.00000 -0.00003 0.00001 -0.00002 2.05957 R10 2.05956 0.00001 -0.00012 0.00002 -0.00010 2.05945 R11 2.75374 0.00013 0.00100 0.00009 0.00110 2.75484 R12 2.05792 0.00000 -0.00006 -0.00009 -0.00015 2.05777 R13 2.06714 -0.00011 -0.00039 -0.00018 -0.00057 2.06656 R14 2.09066 0.00009 -0.00004 0.00017 0.00013 2.09079 R15 2.05306 0.00002 0.00009 0.00009 0.00018 2.05323 A1 2.02005 0.00010 0.00457 0.00084 0.00542 2.02547 A2 1.93379 0.00007 -0.00472 0.00068 -0.00404 1.92975 A3 1.73233 0.00005 -0.00069 0.00019 -0.00050 1.73183 A4 1.94744 -0.00009 -0.00040 -0.00037 -0.00076 1.94668 A5 1.88615 -0.00007 -0.00217 -0.00070 -0.00287 1.88329 A6 1.93151 -0.00006 0.00364 -0.00071 0.00293 1.93444 A7 1.94341 0.00016 -0.00152 0.00102 -0.00048 1.94293 A8 1.53166 -0.00024 -0.00534 -0.00199 -0.00732 1.52434 A9 1.82292 0.00001 0.00257 -0.00054 0.00203 1.82495 A10 2.13519 0.00014 0.00184 0.00114 0.00295 2.13813 A11 1.98417 -0.00007 -0.00003 0.00011 0.00007 1.98424 A12 1.96716 -0.00003 0.00116 -0.00038 0.00078 1.96793 A13 1.91521 0.00002 -0.00074 -0.00010 -0.00085 1.91437 A14 1.91637 -0.00003 -0.00012 0.00013 0.00001 1.91638 A15 1.97027 0.00001 0.00009 0.00015 0.00024 1.97051 A16 1.88066 -0.00000 0.00002 -0.00009 -0.00007 1.88058 A17 1.89384 -0.00000 0.00017 -0.00003 0.00014 1.89397 A18 1.88513 0.00000 0.00060 -0.00007 0.00053 1.88566 A19 2.22586 -0.00001 -0.00045 0.00037 -0.00008 2.22577 A20 2.03024 -0.00002 0.00013 -0.00026 -0.00014 2.03011 A21 2.02644 0.00003 0.00041 -0.00009 0.00031 2.02676 A22 1.95314 0.00010 0.00066 0.00087 0.00153 1.95467 A23 1.81741 -0.00013 -0.00076 -0.00051 -0.00127 1.81613 A24 2.00964 -0.00006 -0.00023 -0.00062 -0.00085 2.00879 A25 1.81941 0.00006 0.00159 0.00038 0.00197 1.82139 A26 1.95658 -0.00001 -0.00044 -0.00004 -0.00048 1.95610 A27 1.89058 0.00004 -0.00070 -0.00006 -0.00076 1.88982 D1 -3.07876 -0.00004 0.02518 -0.00066 0.02451 -3.05425 D2 -0.91425 0.00005 0.02445 -0.00007 0.02440 -0.88986 D3 1.05596 -0.00004 0.02444 -0.00103 0.02341 1.07937 D4 -0.83935 -0.00001 0.02428 0.00016 0.02443 -0.81492 D5 1.32516 0.00008 0.02356 0.00075 0.02432 1.34948 D6 -2.98781 -0.00002 0.02354 -0.00021 0.02333 -2.96448 D7 1.19197 -0.00003 0.02630 -0.00029 0.02600 1.21797 D8 -2.92670 0.00006 0.02558 0.00029 0.02588 -2.90082 D9 -0.95648 -0.00003 0.02556 -0.00066 0.02489 -0.93159 D10 3.07514 -0.00006 0.00274 0.00009 0.00283 3.07797 D11 -1.14405 -0.00006 0.00224 -0.00000 0.00224 -1.14181 D12 0.96040 -0.00007 0.00298 0.00011 0.00309 0.96349 D13 1.30530 0.00006 0.00979 0.00132 0.01111 1.31641 D14 -2.91389 0.00005 0.00929 0.00123 0.01052 -2.90337 D15 -0.80944 0.00005 0.01003 0.00134 0.01137 -0.79807 D16 -1.15482 0.00002 0.00495 0.00019 0.00514 -1.14968 D17 0.90917 0.00001 0.00446 0.00009 0.00455 0.91372 D18 3.01362 0.00000 0.00520 0.00020 0.00540 3.01902 D19 -1.63275 -0.00010 0.00510 -0.00157 0.00353 -1.62922 D20 1.46856 -0.00006 0.00756 -0.00098 0.00658 1.47514 D21 0.35658 -0.00003 0.00011 -0.00141 -0.00131 0.35527 D22 -2.82530 0.00000 0.00257 -0.00082 0.00175 -2.82356 D23 2.82258 -0.00000 0.00448 -0.00012 0.00436 2.82694 D24 -0.35930 0.00003 0.00694 0.00047 0.00742 -0.35189 D25 2.35919 0.00002 0.00464 0.00022 0.00486 2.36405 D26 -1.96911 0.00007 0.00637 0.00077 0.00714 -1.96197 D27 0.09808 -0.00000 0.00487 0.00002 0.00489 0.10297 D28 -0.74219 -0.00001 0.00219 -0.00036 0.00183 -0.74037 D29 1.21270 0.00003 0.00392 0.00019 0.00410 1.21680 D30 -3.00329 -0.00004 0.00241 -0.00056 0.00185 -3.00144 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.051984 0.001800 NO RMS Displacement 0.011133 0.001200 NO Predicted change in Energy=-2.476478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099559 0.410409 0.220107 2 6 0 0.145312 -0.125567 1.778712 3 6 0 1.622992 -0.269670 2.086398 4 1 0 1.754630 -0.558877 3.130683 5 1 0 2.054111 -1.055994 1.466989 6 1 0 2.184770 0.646929 1.907655 7 6 0 -0.616467 0.986102 2.210420 8 6 0 -0.123872 2.298018 2.612173 9 1 0 -0.715591 3.108436 2.177426 10 1 0 -0.344418 2.347767 3.695223 11 1 0 0.942828 2.451808 2.474202 12 1 0 -1.697894 0.858581 2.212946 13 1 0 -0.406905 -1.062389 1.836020 14 1 0 -1.131396 0.622090 -0.056277 15 1 0 0.552488 1.249508 -0.001469 16 1 0 0.217156 -0.481381 -0.323394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.666278 0.000000 3 C 2.629207 1.516237 0.000000 4 H 3.584548 2.146040 1.091559 0.000000 5 H 2.888486 2.146248 1.089880 1.762014 0.000000 6 H 2.849898 2.184666 1.089816 1.770534 1.763861 7 C 2.135407 1.415093 2.570510 2.975894 3.443085 8 C 3.047234 2.576991 3.149761 3.458247 4.159863 9 H 3.389682 3.370298 4.109605 4.523260 5.051579 10 H 3.986194 3.167055 3.648286 3.629502 4.722664 11 H 3.214782 2.786144 2.831864 3.186568 3.814984 12 H 2.593635 2.134132 3.509594 3.843352 4.277803 13 H 2.207888 1.088973 2.193530 2.569418 2.488539 14 H 1.088983 2.357150 3.601798 4.458761 3.909446 15 H 1.085518 2.285972 2.795187 3.811270 3.118747 16 H 1.091326 2.133216 2.797909 3.781597 2.628698 6 7 8 9 10 6 H 0.000000 7 C 2.837892 0.000000 8 C 2.924426 1.457799 0.000000 9 H 3.813645 2.124904 1.093578 0.000000 10 H 3.533418 2.032924 1.106397 1.737842 0.000000 11 H 2.262959 2.156217 1.086524 1.808200 1.777278 12 H 3.900395 1.088923 2.170002 2.455204 2.499344 13 H 3.105428 2.092942 3.460471 4.196144 3.884547 14 H 3.854167 2.352780 3.308242 3.368121 4.203695 15 H 2.583060 2.515610 2.896197 3.132287 3.959311 16 H 3.181535 3.044445 4.056958 4.473355 4.946587 11 12 13 14 15 11 H 0.000000 12 H 3.095164 0.000000 13 H 3.818198 2.344963 0.000000 14 H 3.748812 2.350791 2.634985 0.000000 15 H 2.779718 3.181301 3.105104 1.797811 0.000000 16 H 4.117856 3.449049 2.321657 1.762837 1.792223 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 -0.699352 -1.371373 0.402197 2 6 0 -0.606792 0.001871 -0.537013 3 6 0 -1.242753 1.189517 0.158705 4 1 0 -1.110397 2.086152 -0.449595 5 1 0 -2.313381 1.020607 0.272992 6 1 0 -0.823220 1.376699 1.146962 7 6 0 0.793708 -0.197462 -0.573851 8 6 0 1.795938 0.375564 0.316293 9 1 0 2.529728 -0.368054 0.639553 10 1 0 2.370068 1.063402 -0.332834 11 1 0 1.398505 0.946690 1.150797 12 1 0 1.163913 -0.882948 -1.334647 13 1 0 -1.095855 -0.271579 -1.470771 14 1 0 -0.190875 -2.252176 0.012938 15 1 0 -0.398813 -1.156275 1.422862 16 1 0 -1.774168 -1.551221 0.343753 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2082586 4.1140508 3.0924410 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 186.5920275799 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-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 -0.000346 -0.000544 -0.005202 Ang= -0.60 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) = -196.909315781 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000063387 0.000031948 0.000362893 2 6 0.000238612 -0.000080845 -0.000045244 3 6 -0.000111144 -0.000023236 0.000003854 4 1 0.000005871 -0.000003567 -0.000004809 5 1 0.000011628 -0.000001428 -0.000001980 6 1 0.000018435 0.000002589 0.000007470 7 6 -0.000159875 -0.000030619 -0.000257845 8 6 0.000030023 0.000158218 0.000092766 9 1 0.000029805 -0.000042140 0.000005654 10 1 0.000024404 -0.000019228 -0.000001064 11 1 -0.000011452 -0.000009489 0.000001576 12 1 0.000007495 -0.000017584 -0.000003465 13 1 -0.000020136 0.000024585 0.000028434 14 1 -0.000006107 0.000010848 -0.000035606 15 1 -0.000010992 0.000007110 -0.000101886 16 1 0.000016821 -0.000007161 -0.000050748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362893 RMS 0.000087113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169127 RMS 0.000048007 Search for a local minimum. Step number 22 out of a maximum of 82 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= -3.41D-06 DEPred=-2.48D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 2.8541D+00 2.3833D-01 Trust test= 1.38D+00 RLast= 7.94D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 -1 -1 1 ITU= 1 0 Eigenvalues --- 0.00022 0.00219 0.00244 0.01348 0.01797 Eigenvalues --- 0.02292 0.03690 0.04715 0.05203 0.05431 Eigenvalues --- 0.05674 0.06056 0.06582 0.07651 0.10215 Eigenvalues --- 0.12829 0.13871 0.14452 0.15628 0.15994 Eigenvalues --- 0.16138 0.16242 0.16570 0.16670 0.17255 Eigenvalues --- 0.18694 0.22818 0.24681 0.28562 0.31373 Eigenvalues --- 0.33627 0.34231 0.34620 0.34757 0.34779 Eigenvalues --- 0.34818 0.34822 0.34834 0.34868 0.35010 Eigenvalues --- 0.35734 0.37769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.08670827D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.06911 -2.00000 1.46121 -0.53032 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00821102 RMS(Int)= 0.00005382 Iteration 2 RMS(Cart)= 0.00005721 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14881 -0.00014 0.00099 0.00080 0.00178 3.15059 R2 2.05788 0.00002 0.00021 0.00019 0.00040 2.05828 R3 2.05133 0.00002 -0.00010 -0.00005 -0.00015 2.05118 R4 2.06231 0.00004 -0.00005 0.00008 0.00003 2.06234 R5 2.86527 -0.00007 -0.00017 -0.00048 -0.00066 2.86462 R6 2.67414 0.00002 -0.00039 -0.00018 -0.00057 2.67357 R7 2.05786 -0.00001 -0.00004 -0.00018 -0.00022 2.05764 R8 2.06275 -0.00000 0.00004 -0.00002 0.00002 2.06277 R9 2.05957 0.00001 -0.00003 0.00005 0.00002 2.05959 R10 2.05945 0.00001 -0.00001 -0.00005 -0.00006 2.05940 R11 2.75484 0.00013 0.00044 0.00075 0.00119 2.75603 R12 2.05777 -0.00001 -0.00005 -0.00010 -0.00015 2.05761 R13 2.06656 -0.00005 -0.00018 -0.00021 -0.00039 2.06618 R14 2.09079 -0.00001 -0.00001 -0.00010 -0.00011 2.09068 R15 2.05323 -0.00001 0.00009 -0.00010 -0.00000 2.05323 A1 2.02547 0.00001 0.00197 0.00185 0.00383 2.02930 A2 1.92975 0.00013 -0.00143 -0.00038 -0.00180 1.92795 A3 1.73183 0.00003 -0.00012 -0.00039 -0.00052 1.73131 A4 1.94668 -0.00008 -0.00033 -0.00044 -0.00077 1.94591 A5 1.88329 -0.00003 -0.00111 -0.00117 -0.00227 1.88101 A6 1.93444 -0.00007 0.00110 0.00050 0.00160 1.93604 A7 1.94293 0.00014 0.00003 0.00026 0.00029 1.94322 A8 1.52434 -0.00017 -0.00269 -0.00389 -0.00658 1.51776 A9 1.82495 -0.00001 0.00071 0.00079 0.00150 1.82645 A10 2.13813 0.00008 0.00097 0.00143 0.00239 2.14052 A11 1.98424 -0.00005 0.00004 0.00010 0.00015 1.98438 A12 1.96793 -0.00001 0.00025 0.00028 0.00053 1.96847 A13 1.91437 0.00000 -0.00030 -0.00049 -0.00078 1.91358 A14 1.91638 0.00001 0.00005 0.00016 0.00022 1.91660 A15 1.97051 0.00002 0.00017 0.00019 0.00035 1.97087 A16 1.88058 -0.00001 -0.00008 -0.00003 -0.00011 1.88047 A17 1.89397 -0.00001 -0.00001 -0.00002 -0.00003 1.89395 A18 1.88566 -0.00001 0.00016 0.00018 0.00034 1.88600 A19 2.22577 -0.00004 -0.00002 -0.00009 -0.00011 2.22566 A20 2.03011 -0.00000 -0.00006 -0.00002 -0.00007 2.03003 A21 2.02676 0.00004 0.00011 0.00016 0.00028 2.02703 A22 1.95467 -0.00001 0.00033 0.00024 0.00057 1.95524 A23 1.81613 -0.00001 -0.00009 -0.00056 -0.00065 1.81549 A24 2.00879 -0.00001 -0.00037 -0.00003 -0.00041 2.00838 A25 1.82139 0.00002 0.00073 0.00055 0.00128 1.82267 A26 1.95610 0.00001 -0.00027 -0.00018 -0.00045 1.95565 A27 1.88982 -0.00000 -0.00023 0.00001 -0.00022 1.88960 D1 -3.05425 -0.00002 0.00844 0.00888 0.01731 -3.03694 D2 -0.88986 0.00002 0.00832 0.00879 0.01710 -0.87275 D3 1.07937 -0.00004 0.00791 0.00811 0.01602 1.09539 D4 -0.81492 0.00000 0.00836 0.00952 0.01788 -0.79704 D5 1.34948 0.00004 0.00824 0.00942 0.01766 1.36714 D6 -2.96448 -0.00001 0.00784 0.00874 0.01658 -2.94790 D7 1.21797 -0.00001 0.00901 0.00975 0.01876 1.23673 D8 -2.90082 0.00003 0.00889 0.00965 0.01855 -2.88227 D9 -0.93159 -0.00002 0.00849 0.00897 0.01746 -0.91413 D10 3.07797 -0.00004 0.00178 0.00083 0.00261 3.08058 D11 -1.14181 -0.00004 0.00153 0.00060 0.00213 -1.13968 D12 0.96349 -0.00004 0.00189 0.00107 0.00296 0.96645 D13 1.31641 0.00004 0.00475 0.00494 0.00969 1.32610 D14 -2.90337 0.00003 0.00451 0.00471 0.00921 -2.89416 D15 -0.79807 0.00004 0.00486 0.00518 0.01004 -0.78803 D16 -1.14968 0.00001 0.00274 0.00210 0.00484 -1.14485 D17 0.91372 0.00001 0.00250 0.00186 0.00436 0.91808 D18 3.01902 0.00001 0.00285 0.00234 0.00519 3.02421 D19 -1.62922 -0.00008 0.00097 0.00084 0.00181 -1.62740 D20 1.47514 -0.00006 0.00225 0.00264 0.00488 1.48002 D21 0.35527 -0.00002 -0.00060 -0.00114 -0.00175 0.35353 D22 -2.82356 0.00001 0.00067 0.00065 0.00132 -2.82223 D23 2.82694 -0.00001 0.00131 0.00161 0.00292 2.82987 D24 -0.35189 0.00002 0.00259 0.00341 0.00599 -0.34589 D25 2.36405 0.00001 0.00090 0.00224 0.00314 2.36719 D26 -1.96197 0.00003 0.00184 0.00269 0.00453 -1.95744 D27 0.10297 0.00002 0.00131 0.00230 0.00362 0.10659 D28 -0.74037 -0.00002 -0.00037 0.00045 0.00008 -0.74029 D29 1.21680 0.00000 0.00057 0.00090 0.00147 1.21827 D30 -3.00144 -0.00001 0.00004 0.00051 0.00056 -3.00089 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.037326 0.001800 NO RMS Displacement 0.008210 0.001200 NO Predicted change in Energy=-1.029756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099429 0.413844 0.223850 2 6 0 0.147486 -0.127756 1.781198 3 6 0 1.625171 -0.270507 2.087778 4 1 0 1.756701 -0.565922 3.130348 5 1 0 2.058055 -1.052315 1.463884 6 1 0 2.185175 0.648311 1.915143 7 6 0 -0.616689 0.983569 2.208544 8 6 0 -0.126587 2.297973 2.607494 9 1 0 -0.720424 3.106428 2.172496 10 1 0 -0.344721 2.347834 3.690971 11 1 0 0.939497 2.453908 2.467213 12 1 0 -1.697682 0.853130 2.212594 13 1 0 -0.403642 -1.065152 1.837351 14 1 0 -1.128750 0.641842 -0.049760 15 1 0 0.564377 1.243160 0.000764 16 1 0 0.199649 -0.482577 -0.322052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.667222 0.000000 3 C 2.629982 1.515889 0.000000 4 H 3.585093 2.145173 1.091569 0.000000 5 H 2.888259 2.146106 1.089888 1.761958 0.000000 6 H 2.852168 2.184582 1.089786 1.770502 1.764064 7 C 2.128651 1.414790 2.571619 2.980541 3.442905 8 C 3.038494 2.577216 3.152118 3.467282 4.159920 9 H 3.381252 3.371399 4.112503 4.532084 5.051457 10 H 3.977615 3.165130 3.647795 3.635966 4.721680 11 H 3.205294 2.786196 2.834882 3.197960 3.814635 12 H 2.588917 2.133750 3.509913 3.845614 4.277482 13 H 2.209832 1.088856 2.193230 2.566740 2.489898 14 H 1.089196 2.360819 3.603544 4.460674 3.913696 15 H 1.085436 2.285422 2.787848 3.806404 3.104996 16 H 1.091341 2.133607 2.807911 3.788195 2.639667 6 7 8 9 10 6 H 0.000000 7 C 2.837063 0.000000 8 C 2.923180 1.458431 0.000000 9 H 3.814587 2.125698 1.093373 0.000000 10 H 3.527368 2.032923 1.106341 1.738500 0.000000 11 H 2.262008 2.156506 1.086522 1.807754 1.777090 12 H 3.899617 1.088842 2.170681 2.456419 2.500049 13 H 3.105476 2.092948 3.461284 4.196993 3.884309 14 H 3.852660 2.340709 3.287568 3.343551 4.185472 15 H 2.577922 2.517259 2.895705 3.136702 3.957827 16 H 3.197852 3.036429 4.052176 4.466571 4.940842 11 12 13 14 15 11 H 0.000000 12 H 3.095486 0.000000 13 H 3.818970 2.344174 0.000000 14 H 3.727785 2.342343 2.645902 0.000000 15 H 2.773084 3.187668 3.104580 1.797447 0.000000 16 H 4.117076 3.436336 2.316543 1.761564 1.793155 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 -0.682033 -1.375158 0.402810 2 6 0 -0.608764 -0.000368 -0.537516 3 6 0 -1.254227 1.180359 0.160467 4 1 0 -1.136225 2.077130 -0.450599 5 1 0 -2.322093 0.999200 0.281712 6 1 0 -0.830519 1.374599 1.145543 7 6 0 0.792507 -0.191809 -0.575235 8 6 0 1.792283 0.386254 0.315444 9 1 0 2.532363 -0.352220 0.635450 10 1 0 2.358729 1.081325 -0.332634 11 1 0 1.391513 0.951272 1.152502 12 1 0 1.166307 -0.872147 -1.338774 13 1 0 -1.097573 -0.278188 -1.469980 14 1 0 -0.152792 -2.247963 0.022726 15 1 0 -0.396193 -1.150986 1.425656 16 1 0 -1.752114 -1.577693 0.332584 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2110563 4.1169213 3.0963578 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 186.6393614346 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= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000198 -0.000551 -0.004288 Ang= -0.50 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) = -196.909317426 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000031885 0.000026546 0.000111407 2 6 0.000107297 -0.000051531 0.000024294 3 6 -0.000082278 -0.000002145 -0.000014849 4 1 0.000002598 -0.000002009 0.000004550 5 1 0.000017194 -0.000000372 0.000000457 6 1 0.000009800 0.000000538 0.000011866 7 6 -0.000060243 -0.000016502 -0.000150111 8 6 -0.000012330 0.000030367 0.000137925 9 1 0.000002400 -0.000014607 -0.000018393 10 1 0.000048215 0.000021596 -0.000043067 11 1 0.000000284 -0.000006499 0.000005761 12 1 0.000012415 -0.000003699 -0.000000247 13 1 -0.000002399 0.000021236 0.000004559 14 1 -0.000002915 -0.000000311 -0.000019691 15 1 -0.000012145 0.000004631 -0.000036992 16 1 0.000003993 -0.000007238 -0.000017470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150111 RMS 0.000043592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068297 RMS 0.000023451 Search for a local minimum. Step number 23 out of a maximum of 82 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 16 17 18 19 20 21 22 23 DE= -1.64D-06 DEPred=-1.03D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 2.8541D+00 1.7326D-01 Trust test= 1.60D+00 RLast= 5.78D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 -1 -1 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00225 0.00248 0.01336 0.01644 Eigenvalues --- 0.02274 0.03579 0.04659 0.05289 0.05380 Eigenvalues --- 0.05674 0.05907 0.06476 0.07631 0.10163 Eigenvalues --- 0.11713 0.13864 0.14447 0.15615 0.15994 Eigenvalues --- 0.16139 0.16238 0.16497 0.16677 0.17146 Eigenvalues --- 0.18283 0.22765 0.24596 0.28614 0.30670 Eigenvalues --- 0.33971 0.34220 0.34640 0.34744 0.34768 Eigenvalues --- 0.34814 0.34822 0.34827 0.34861 0.35012 Eigenvalues --- 0.35674 0.37879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.47947158D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.87237 -1.08852 0.13821 0.07793 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00364163 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15059 -0.00002 0.00064 0.00036 0.00100 3.15159 R2 2.05828 0.00001 0.00019 0.00002 0.00021 2.05850 R3 2.05118 0.00000 -0.00004 -0.00005 -0.00008 2.05109 R4 2.06234 0.00002 0.00007 -0.00003 0.00004 2.06237 R5 2.86462 -0.00005 -0.00046 -0.00004 -0.00050 2.86411 R6 2.67357 -0.00001 -0.00024 -0.00012 -0.00037 2.67320 R7 2.05764 -0.00002 -0.00013 -0.00000 -0.00013 2.05751 R8 2.06277 0.00000 0.00002 0.00002 0.00004 2.06281 R9 2.05959 0.00001 0.00002 0.00000 0.00002 2.05961 R10 2.05940 0.00000 -0.00001 -0.00001 -0.00002 2.05937 R11 2.75603 0.00006 0.00070 -0.00001 0.00070 2.75673 R12 2.05761 -0.00001 -0.00009 -0.00003 -0.00012 2.05750 R13 2.06618 -0.00000 -0.00017 0.00005 -0.00012 2.06605 R14 2.09068 -0.00005 -0.00012 -0.00018 -0.00030 2.09039 R15 2.05323 -0.00000 -0.00005 0.00006 0.00001 2.05324 A1 2.02930 0.00001 0.00163 0.00031 0.00194 2.03124 A2 1.92795 0.00005 -0.00021 -0.00055 -0.00076 1.92720 A3 1.73131 0.00001 -0.00025 -0.00006 -0.00031 1.73101 A4 1.94591 -0.00003 -0.00047 0.00004 -0.00043 1.94548 A5 1.88101 -0.00001 -0.00110 -0.00013 -0.00123 1.87979 A6 1.93604 -0.00002 0.00039 0.00041 0.00080 1.93684 A7 1.94322 0.00007 0.00049 -0.00004 0.00045 1.94367 A8 1.51776 -0.00006 -0.00347 0.00011 -0.00336 1.51440 A9 1.82645 -0.00001 0.00063 -0.00014 0.00049 1.82694 A10 2.14052 0.00001 0.00118 -0.00010 0.00108 2.14160 A11 1.98438 -0.00001 0.00011 0.00005 0.00016 1.98455 A12 1.96847 0.00001 0.00017 0.00010 0.00027 1.96874 A13 1.91358 -0.00000 -0.00040 -0.00004 -0.00044 1.91314 A14 1.91660 0.00002 0.00019 0.00017 0.00035 1.91695 A15 1.97087 0.00001 0.00024 -0.00001 0.00023 1.97109 A16 1.88047 -0.00001 -0.00008 -0.00004 -0.00012 1.88035 A17 1.89395 -0.00001 -0.00007 -0.00008 -0.00015 1.89380 A18 1.88600 -0.00001 0.00012 -0.00001 0.00011 1.88612 A19 2.22566 -0.00004 -0.00007 -0.00009 -0.00016 2.22550 A20 2.03003 0.00001 -0.00003 0.00005 0.00001 2.03004 A21 2.02703 0.00002 0.00016 0.00004 0.00019 2.02722 A22 1.95524 -0.00003 0.00007 -0.00014 -0.00007 1.95517 A23 1.81549 0.00006 -0.00020 0.00068 0.00048 1.81596 A24 2.00838 -0.00001 -0.00012 -0.00024 -0.00036 2.00802 A25 1.82267 0.00000 0.00055 0.00022 0.00076 1.82343 A26 1.95565 0.00001 -0.00023 -0.00011 -0.00035 1.95530 A27 1.88960 -0.00003 0.00001 -0.00030 -0.00028 1.88932 D1 -3.03694 -0.00000 0.00709 -0.00029 0.00680 -3.03014 D2 -0.87275 -0.00001 0.00697 -0.00036 0.00661 -0.86614 D3 1.09539 -0.00002 0.00628 -0.00024 0.00604 1.10143 D4 -0.79704 0.00001 0.00764 -0.00047 0.00718 -0.78987 D5 1.36714 0.00000 0.00753 -0.00054 0.00699 1.37413 D6 -2.94790 -0.00001 0.00683 -0.00042 0.00642 -2.94149 D7 1.23673 0.00001 0.00788 -0.00023 0.00766 1.24439 D8 -2.88227 0.00000 0.00777 -0.00030 0.00747 -2.87480 D9 -0.91413 -0.00001 0.00707 -0.00018 0.00689 -0.90723 D10 3.08058 -0.00002 0.00139 0.00107 0.00246 3.08304 D11 -1.13968 -0.00002 0.00116 0.00110 0.00227 -1.13741 D12 0.96645 -0.00001 0.00161 0.00121 0.00281 0.96926 D13 1.32610 0.00001 0.00492 0.00101 0.00593 1.33203 D14 -2.89416 0.00001 0.00470 0.00104 0.00574 -2.88842 D15 -0.78803 0.00002 0.00514 0.00114 0.00628 -0.78175 D16 -1.14485 0.00000 0.00262 0.00089 0.00351 -1.14133 D17 0.91808 0.00001 0.00239 0.00093 0.00332 0.92140 D18 3.02421 0.00001 0.00284 0.00103 0.00387 3.02807 D19 -1.62740 -0.00005 0.00021 -0.00006 0.00016 -1.62724 D20 1.48002 -0.00003 0.00202 -0.00028 0.00174 1.48176 D21 0.35353 -0.00000 -0.00129 -0.00005 -0.00134 0.35219 D22 -2.82223 0.00001 0.00051 -0.00027 0.00025 -2.82199 D23 2.82987 -0.00000 0.00097 0.00005 0.00102 2.83089 D24 -0.34589 0.00001 0.00278 -0.00017 0.00261 -0.34329 D25 2.36719 -0.00001 0.00142 -0.00051 0.00091 2.36810 D26 -1.95744 0.00002 0.00198 0.00005 0.00203 -1.95541 D27 0.10659 0.00002 0.00180 0.00001 0.00180 0.10839 D28 -0.74029 -0.00002 -0.00038 -0.00029 -0.00067 -0.74095 D29 1.21827 0.00000 0.00018 0.00027 0.00045 1.21872 D30 -3.00089 0.00000 0.00000 0.00023 0.00023 -3.00066 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014769 0.001800 NO RMS Displacement 0.003642 0.001200 NO Predicted change in Energy=-1.963292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099808 0.415345 0.225633 2 6 0 0.148533 -0.128814 1.782426 3 6 0 1.626109 -0.270865 2.088545 4 1 0 1.757432 -0.570360 3.130000 5 1 0 2.060387 -1.049647 1.461818 6 1 0 2.185080 0.649349 1.920129 7 6 0 -0.616705 0.982408 2.207489 8 6 0 -0.127521 2.297865 2.605441 9 1 0 -0.721833 3.105391 2.169530 10 1 0 -0.344652 2.348585 3.688919 11 1 0 0.938376 2.454368 2.464332 12 1 0 -1.697495 0.850814 2.211942 13 1 0 -0.402144 -1.066427 1.838041 14 1 0 -1.128100 0.649658 -0.046963 15 1 0 0.568408 1.240880 0.001909 16 1 0 0.192121 -0.482779 -0.321374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.667749 0.000000 3 C 2.630611 1.515624 0.000000 4 H 3.585568 2.144638 1.091591 0.000000 5 H 2.888044 2.146137 1.089901 1.761910 0.000000 6 H 2.854258 2.184495 1.089774 1.770412 1.764138 7 C 2.125204 1.414596 2.571975 2.983059 3.442686 8 C 3.034491 2.577272 3.152900 3.472020 4.159405 9 H 3.376684 3.371568 4.113210 4.536562 5.050340 10 H 3.973879 3.164720 3.647824 3.640246 4.721459 11 H 3.201128 2.785979 2.835682 3.203583 3.813406 12 H 2.586050 2.133536 3.509948 3.846958 4.277395 13 H 2.210636 1.088787 2.193053 2.564958 2.491161 14 H 1.089309 2.362726 3.604639 4.461819 3.915419 15 H 1.085391 2.285301 2.785347 3.805170 3.099008 16 H 1.091360 2.133815 2.812283 3.790758 2.644150 6 7 8 9 10 6 H 0.000000 7 C 2.836107 0.000000 8 C 2.921537 1.458799 0.000000 9 H 3.813723 2.125923 1.093308 0.000000 10 H 3.523573 2.033492 1.106184 1.738840 0.000000 11 H 2.260204 2.156598 1.086528 1.807494 1.776785 12 H 3.898734 1.088781 2.171087 2.456996 2.500993 13 H 3.105536 2.092905 3.461615 4.197159 3.884760 14 H 3.853130 2.335551 3.279175 3.332944 4.178153 15 H 2.577422 2.517118 2.894808 3.136830 3.956607 16 H 3.205922 3.032510 4.049741 4.462609 4.938340 11 12 13 14 15 11 H 0.000000 12 H 3.095627 0.000000 13 H 3.819062 2.343832 0.000000 14 H 3.719396 2.338231 2.650509 0.000000 15 H 2.770011 3.189155 3.104355 1.797240 0.000000 16 H 4.116296 3.430278 2.314490 1.760880 1.793629 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 -0.673950 -1.376944 0.403124 2 6 0 -0.609794 -0.001366 -0.537650 3 6 0 -1.259241 1.176297 0.161238 4 1 0 -1.148914 2.072634 -0.451934 5 1 0 -2.325578 0.989380 0.287221 6 1 0 -0.832497 1.374887 1.144120 7 6 0 0.791717 -0.189500 -0.575799 8 6 0 1.790514 0.391318 0.314790 9 1 0 2.532910 -0.345080 0.633989 10 1 0 2.353964 1.089285 -0.332520 11 1 0 1.388149 0.953960 1.152692 12 1 0 1.166980 -0.867868 -1.340285 13 1 0 -1.098608 -0.281359 -1.469380 14 1 0 -0.136339 -2.246333 0.026652 15 1 0 -0.393669 -1.149139 1.426658 16 1 0 -1.741870 -1.589206 0.328568 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2116008 4.1190341 3.0981725 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 186.6639810853 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= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000019 -0.000326 -0.001941 Ang= -0.23 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) = -196.909317834 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000012266 0.000049945 -0.000036091 2 6 -0.000008259 -0.000054305 0.000054873 3 6 -0.000016152 0.000005360 -0.000017816 4 1 -0.000005460 0.000001081 0.000003581 5 1 0.000004473 -0.000001957 0.000001936 6 1 0.000002884 -0.000002185 0.000002917 7 6 -0.000005485 -0.000000759 -0.000030371 8 6 -0.000014812 -0.000002288 0.000052659 9 1 -0.000000547 0.000001585 -0.000008729 10 1 0.000018005 0.000011680 -0.000023044 11 1 0.000002322 -0.000001057 -0.000001135 12 1 0.000005075 0.000001165 0.000007154 13 1 0.000004538 0.000004199 -0.000011539 14 1 0.000003867 -0.000004433 0.000020679 15 1 0.000003771 -0.000005445 -0.000027564 16 1 0.000018045 -0.000002584 0.000012489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054873 RMS 0.000019208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045224 RMS 0.000011273 Search for a local minimum. Step number 24 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -4.09D-07 DEPred=-1.96D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 2.53D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 -1 ITU= -1 1 1 0 Eigenvalues --- 0.00015 0.00234 0.00246 0.01342 0.01574 Eigenvalues --- 0.02267 0.03579 0.04637 0.05232 0.05381 Eigenvalues --- 0.05654 0.05701 0.06376 0.07513 0.10459 Eigenvalues --- 0.11369 0.13872 0.15025 0.15522 0.15977 Eigenvalues --- 0.16024 0.16150 0.16338 0.16664 0.16882 Eigenvalues --- 0.17767 0.22406 0.25664 0.28612 0.29984 Eigenvalues --- 0.34083 0.34199 0.34566 0.34720 0.34783 Eigenvalues --- 0.34806 0.34823 0.34828 0.34877 0.35014 Eigenvalues --- 0.35314 0.37853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.52994368D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80499 0.58368 -0.59988 0.21197 -0.00076 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029606 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15159 0.00004 -0.00005 0.00026 0.00020 3.15179 R2 2.05850 -0.00001 0.00001 -0.00001 -0.00001 2.05849 R3 2.05109 0.00000 0.00001 -0.00001 0.00000 2.05110 R4 2.06237 0.00000 0.00002 -0.00001 0.00001 2.06239 R5 2.86411 -0.00001 -0.00007 -0.00003 -0.00010 2.86402 R6 2.67320 0.00001 0.00001 -0.00005 -0.00004 2.67316 R7 2.05751 -0.00001 -0.00003 0.00000 -0.00002 2.05748 R8 2.06281 0.00000 -0.00000 0.00001 0.00001 2.06282 R9 2.05961 0.00000 0.00001 0.00000 0.00001 2.05962 R10 2.05937 0.00000 0.00000 -0.00001 -0.00000 2.05937 R11 2.75673 0.00001 0.00010 0.00002 0.00011 2.75685 R12 2.05750 -0.00001 -0.00001 -0.00001 -0.00002 2.05748 R13 2.06605 0.00001 -0.00001 0.00001 0.00001 2.06606 R14 2.09039 -0.00003 -0.00001 -0.00006 -0.00008 2.09031 R15 2.05324 0.00000 -0.00004 0.00003 -0.00001 2.05323 A1 2.03124 -0.00003 -0.00003 0.00003 0.00000 2.03125 A2 1.92720 0.00005 0.00029 -0.00002 0.00027 1.92747 A3 1.73101 -0.00003 -0.00004 -0.00021 -0.00024 1.73077 A4 1.94548 -0.00000 -0.00006 0.00009 0.00003 1.94551 A5 1.87979 0.00002 -0.00004 0.00002 -0.00002 1.87976 A6 1.93684 -0.00001 -0.00015 0.00005 -0.00010 1.93675 A7 1.94367 -0.00000 0.00013 -0.00005 0.00007 1.94374 A8 1.51440 -0.00000 -0.00037 -0.00005 -0.00042 1.51398 A9 1.82694 -0.00000 0.00006 -0.00011 -0.00004 1.82689 A10 2.14160 -0.00001 0.00010 0.00000 0.00011 2.14171 A11 1.98455 0.00000 0.00001 0.00004 0.00006 1.98460 A12 1.96874 0.00001 -0.00001 0.00009 0.00008 1.96882 A13 1.91314 -0.00001 -0.00004 -0.00006 -0.00010 1.91304 A14 1.91695 0.00001 0.00001 0.00008 0.00009 1.91704 A15 1.97109 0.00001 0.00004 0.00002 0.00006 1.97115 A16 1.88035 0.00000 -0.00001 -0.00001 -0.00001 1.88034 A17 1.89380 -0.00000 -0.00001 -0.00003 -0.00004 1.89376 A18 1.88612 -0.00000 -0.00000 0.00000 0.00000 1.88612 A19 2.22550 -0.00000 0.00000 -0.00001 -0.00000 2.22549 A20 2.03004 0.00000 -0.00000 0.00001 0.00001 2.03006 A21 2.02722 -0.00000 0.00000 -0.00001 -0.00001 2.02722 A22 1.95517 -0.00001 -0.00009 -0.00000 -0.00009 1.95508 A23 1.81596 0.00003 -0.00008 0.00026 0.00019 1.81615 A24 2.00802 -0.00001 0.00009 -0.00012 -0.00003 2.00799 A25 1.82343 -0.00000 -0.00007 0.00010 0.00003 1.82347 A26 1.95530 0.00000 -0.00001 -0.00006 -0.00007 1.95523 A27 1.88932 -0.00001 0.00013 -0.00013 0.00000 1.88932 D1 -3.03014 -0.00000 0.00025 -0.00013 0.00012 -3.03002 D2 -0.86614 -0.00001 0.00023 -0.00016 0.00007 -0.86608 D3 1.10143 -0.00000 0.00013 -0.00009 0.00004 1.10146 D4 -0.78987 0.00001 0.00041 0.00001 0.00042 -0.78944 D5 1.37413 0.00000 0.00039 -0.00002 0.00037 1.37450 D6 -2.94149 0.00001 0.00029 0.00005 0.00034 -2.94114 D7 1.24439 0.00000 0.00033 -0.00004 0.00030 1.24469 D8 -2.87480 -0.00001 0.00031 -0.00007 0.00024 -2.87456 D9 -0.90723 0.00000 0.00021 0.00000 0.00022 -0.90702 D10 3.08304 -0.00000 -0.00006 -0.00002 -0.00008 3.08296 D11 -1.13741 -0.00000 -0.00008 -0.00002 -0.00010 -1.13751 D12 0.96926 0.00000 -0.00005 0.00005 0.00000 0.96926 D13 1.33203 0.00000 0.00027 0.00009 0.00036 1.33239 D14 -2.88842 0.00000 0.00025 0.00009 0.00034 -2.88808 D15 -0.78175 0.00000 0.00029 0.00015 0.00044 -0.78131 D16 -1.14133 -0.00000 0.00011 -0.00016 -0.00005 -1.14138 D17 0.92140 -0.00000 0.00009 -0.00016 -0.00007 0.92133 D18 3.02807 0.00000 0.00013 -0.00009 0.00003 3.02811 D19 -1.62724 0.00000 -0.00006 0.00020 0.00014 -1.62711 D20 1.48176 0.00000 0.00018 0.00014 0.00031 1.48208 D21 0.35219 0.00000 -0.00014 0.00010 -0.00004 0.35215 D22 -2.82199 0.00000 0.00010 0.00004 0.00014 -2.82185 D23 2.83089 0.00000 0.00002 0.00033 0.00036 2.83124 D24 -0.34329 0.00001 0.00026 0.00027 0.00053 -0.34276 D25 2.36810 -0.00001 0.00002 -0.00014 -0.00012 2.36798 D26 -1.95541 0.00000 -0.00014 0.00012 -0.00002 -1.95543 D27 0.10839 0.00001 0.00002 0.00006 0.00009 0.10848 D28 -0.74095 -0.00001 -0.00022 -0.00007 -0.00030 -0.74125 D29 1.21872 0.00000 -0.00038 0.00018 -0.00020 1.21852 D30 -3.00066 0.00000 -0.00022 0.00013 -0.00009 -3.00075 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-3.484691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6677 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0854 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5156 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4146 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0898 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4588 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0888 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1062 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,14) 116.3817 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.4202 -DE/DX = 0.0 ! ! A3 A(2,1,16) 99.1794 -DE/DX = 0.0 ! ! A4 A(14,1,15) 111.4675 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.7038 -DE/DX = 0.0 ! ! A6 A(15,1,16) 110.9729 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3638 -DE/DX = 0.0 ! ! A8 A(1,2,7) 86.7685 -DE/DX = 0.0 ! ! A9 A(1,2,13) 104.6757 -DE/DX = 0.0 ! ! A10 A(3,2,7) 122.7049 -DE/DX = 0.0 ! ! A11 A(3,2,13) 113.7062 -DE/DX = 0.0 ! ! A12 A(7,2,13) 112.8003 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.615 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.8331 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.9353 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7364 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.5066 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.0666 -DE/DX = 0.0 ! ! A19 A(2,7,8) 127.5116 -DE/DX = 0.0 ! ! A20 A(2,7,12) 116.313 -DE/DX = 0.0 ! ! A21 A(8,7,12) 116.1514 -DE/DX = 0.0 ! ! A22 A(7,8,9) 112.0232 -DE/DX = 0.0 ! ! A23 A(7,8,10) 104.0471 -DE/DX = 0.0 ! ! A24 A(7,8,11) 115.051 -DE/DX = 0.0 ! ! A25 A(9,8,10) 104.475 -DE/DX = 0.0 ! ! A26 A(9,8,11) 112.0305 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.2499 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -173.6141 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -49.6262 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 63.107 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -45.256 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) 78.7319 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) -168.5348 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 71.2982 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) -164.7139 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -51.9807 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 176.6453 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -65.1688 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 55.5346 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 76.3198 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -165.4942 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -44.7908 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -65.3936 -DE/DX = 0.0 ! ! D17 D(13,2,3,5) 52.7923 -DE/DX = 0.0 ! ! D18 D(13,2,3,6) 173.4957 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -93.2342 -DE/DX = 0.0 ! ! D20 D(1,2,7,12) 84.8989 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 20.1789 -DE/DX = 0.0 ! ! D22 D(3,2,7,12) -161.688 -DE/DX = 0.0 ! ! D23 D(13,2,7,8) 162.1979 -DE/DX = 0.0 ! ! D24 D(13,2,7,12) -19.669 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 135.6823 -DE/DX = 0.0 ! ! D26 D(2,7,8,10) -112.0367 -DE/DX = 0.0 ! ! D27 D(2,7,8,11) 6.2105 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) -42.4534 -DE/DX = 0.0 ! ! D29 D(12,7,8,10) 69.8276 -DE/DX = 0.0 ! ! D30 D(12,7,8,11) -171.9251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099808 0.415345 0.225633 2 6 0 0.148533 -0.128814 1.782426 3 6 0 1.626109 -0.270865 2.088545 4 1 0 1.757432 -0.570360 3.130000 5 1 0 2.060387 -1.049647 1.461818 6 1 0 2.185080 0.649349 1.920129 7 6 0 -0.616705 0.982408 2.207489 8 6 0 -0.127521 2.297865 2.605441 9 1 0 -0.721833 3.105391 2.169530 10 1 0 -0.344652 2.348585 3.688919 11 1 0 0.938376 2.454368 2.464332 12 1 0 -1.697495 0.850814 2.211942 13 1 0 -0.402144 -1.066427 1.838041 14 1 0 -1.128100 0.649658 -0.046963 15 1 0 0.568408 1.240880 0.001909 16 1 0 0.192121 -0.482779 -0.321374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.667749 0.000000 3 C 2.630611 1.515624 0.000000 4 H 3.585568 2.144638 1.091591 0.000000 5 H 2.888044 2.146137 1.089901 1.761910 0.000000 6 H 2.854258 2.184495 1.089774 1.770412 1.764138 7 C 2.125204 1.414596 2.571975 2.983059 3.442686 8 C 3.034491 2.577272 3.152900 3.472020 4.159405 9 H 3.376684 3.371568 4.113210 4.536562 5.050340 10 H 3.973879 3.164720 3.647824 3.640246 4.721459 11 H 3.201128 2.785979 2.835682 3.203583 3.813406 12 H 2.586050 2.133536 3.509948 3.846958 4.277395 13 H 2.210636 1.088787 2.193053 2.564958 2.491161 14 H 1.089309 2.362726 3.604639 4.461819 3.915419 15 H 1.085391 2.285301 2.785347 3.805170 3.099008 16 H 1.091360 2.133815 2.812283 3.790758 2.644150 6 7 8 9 10 6 H 0.000000 7 C 2.836107 0.000000 8 C 2.921537 1.458799 0.000000 9 H 3.813723 2.125923 1.093308 0.000000 10 H 3.523573 2.033492 1.106184 1.738840 0.000000 11 H 2.260204 2.156598 1.086528 1.807494 1.776785 12 H 3.898734 1.088781 2.171087 2.456996 2.500993 13 H 3.105536 2.092905 3.461615 4.197159 3.884760 14 H 3.853130 2.335551 3.279175 3.332944 4.178153 15 H 2.577422 2.517118 2.894808 3.136830 3.956607 16 H 3.205922 3.032510 4.049741 4.462609 4.938340 11 12 13 14 15 11 H 0.000000 12 H 3.095627 0.000000 13 H 3.819062 2.343832 0.000000 14 H 3.719396 2.338231 2.650509 0.000000 15 H 2.770011 3.189155 3.104355 1.797240 0.000000 16 H 4.116296 3.430278 2.314490 1.760880 1.793629 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 -0.673950 -1.376944 0.403124 2 6 0 -0.609794 -0.001366 -0.537650 3 6 0 -1.259241 1.176297 0.161238 4 1 0 -1.148914 2.072634 -0.451934 5 1 0 -2.325578 0.989380 0.287221 6 1 0 -0.832497 1.374887 1.144120 7 6 0 0.791717 -0.189500 -0.575799 8 6 0 1.790514 0.391318 0.314790 9 1 0 2.532910 -0.345080 0.633989 10 1 0 2.353964 1.089285 -0.332520 11 1 0 1.388149 0.953960 1.152692 12 1 0 1.166980 -0.867868 -1.340285 13 1 0 -1.098608 -0.281359 -1.469380 14 1 0 -0.136339 -2.246333 0.026652 15 1 0 -0.393669 -1.149139 1.426658 16 1 0 -1.741870 -1.589206 0.328568 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2116008 4.1190341 3.0981725 ********************************************************************** 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 -- -10.47159 -10.40955 -10.39559 -10.37744 -10.34322 Alpha occ. eigenvalues -- -1.06655 -0.95821 -0.89429 -0.85632 -0.75740 Alpha occ. eigenvalues -- -0.71843 -0.65486 -0.64213 -0.61604 -0.61139 Alpha occ. eigenvalues -- -0.59460 -0.58295 -0.56640 -0.54930 -0.53268 Alpha virt. eigenvalues -- -0.29324 -0.15601 -0.12988 -0.12345 -0.11558 Alpha virt. eigenvalues -- -0.09159 -0.09012 -0.08796 -0.08027 -0.07364 Alpha virt. eigenvalues -- -0.06726 -0.05355 -0.04819 -0.04506 -0.03582 Alpha virt. eigenvalues -- -0.02929 -0.02146 -0.01908 -0.00685 0.00663 Alpha virt. eigenvalues -- 0.01430 0.01841 0.02869 0.04422 0.04792 Alpha virt. eigenvalues -- 0.05335 0.05939 0.07085 0.08258 0.09402 Alpha virt. eigenvalues -- 0.10359 0.12109 0.12311 0.14005 0.15779 Alpha virt. eigenvalues -- 0.18542 0.20335 0.21223 0.23002 0.26078 Alpha virt. eigenvalues -- 0.26476 0.28728 0.30273 0.31377 0.32868 Alpha virt. eigenvalues -- 0.33364 0.35003 0.37194 0.37787 0.39043 Alpha virt. eigenvalues -- 0.39795 0.41522 0.41891 0.42923 0.44496 Alpha virt. eigenvalues -- 0.44923 0.46466 0.48161 0.48553 0.51026 Alpha virt. eigenvalues -- 0.52647 0.55095 0.55828 0.56934 0.58032 Alpha virt. eigenvalues -- 0.61677 0.62724 0.65272 0.69685 0.73971 Alpha virt. eigenvalues -- 0.74557 0.77751 0.81791 0.83461 0.86738 Alpha virt. eigenvalues -- 0.89828 0.92356 0.95678 0.95800 0.98560 Alpha virt. eigenvalues -- 1.01668 1.05715 1.07186 1.08648 1.10458 Alpha virt. eigenvalues -- 1.12147 1.12623 1.17256 1.20262 1.22159 Alpha virt. eigenvalues -- 1.25282 1.28683 1.29988 1.32434 1.35559 Alpha virt. eigenvalues -- 1.50438 1.54126 1.57223 1.61444 1.62397 Alpha virt. eigenvalues -- 1.65697 1.70116 1.73437 1.75632 1.80434 Alpha virt. eigenvalues -- 1.87363 1.89865 1.97002 1.99206 2.01529 Alpha virt. eigenvalues -- 2.02948 2.06855 2.07221 2.08182 2.09779 Alpha virt. eigenvalues -- 2.10269 2.14457 2.16157 2.19073 2.20407 Alpha virt. eigenvalues -- 2.23792 2.24119 2.33123 2.33561 2.34574 Alpha virt. eigenvalues -- 2.40371 2.46002 2.49163 2.50558 2.50950 Alpha virt. eigenvalues -- 2.53692 2.56277 2.58491 2.61255 2.71264 Alpha virt. eigenvalues -- 2.71702 2.74052 2.80738 2.85413 2.87946 Alpha virt. eigenvalues -- 2.96710 2.98675 2.99853 3.03122 3.08094 Alpha virt. eigenvalues -- 3.10255 3.13945 3.14983 3.20099 3.26808 Alpha virt. eigenvalues -- 3.28321 3.29096 3.31269 3.33573 3.36210 Alpha virt. eigenvalues -- 3.37480 3.40137 3.41126 3.42990 3.49167 Alpha virt. eigenvalues -- 3.50587 3.52444 3.56985 3.59430 3.68977 Alpha virt. eigenvalues -- 3.75590 3.94340 3.99039 4.00878 4.05043 Alpha virt. eigenvalues -- 4.06762 4.08729 4.10761 4.26428 4.31781 Alpha virt. eigenvalues -- 4.64874 23.60342 23.69727 23.79484 23.82524 Alpha virt. eigenvalues -- 23.88945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097066 0.107775 -0.070986 0.003462 -0.012578 -0.007971 2 C 0.107775 5.184423 0.155188 -0.028540 -0.018289 0.011230 3 C -0.070986 0.155188 5.217496 0.422220 0.394882 0.391142 4 H 0.003462 -0.028540 0.422220 0.488578 -0.018565 -0.025410 5 H -0.012578 -0.018289 0.394882 -0.018565 0.496314 -0.026084 6 H -0.007971 0.011230 0.391142 -0.025410 -0.026084 0.535011 7 C 0.109409 0.056697 0.091293 -0.009181 0.013974 -0.036510 8 C -0.016244 0.018516 -0.136260 -0.006696 0.005062 0.006904 9 H -0.007547 -0.006674 0.005341 -0.000074 0.000013 0.000051 10 H 0.004931 -0.016386 0.005107 0.000323 -0.000030 -0.000011 11 H -0.011511 0.066697 -0.013351 -0.000745 -0.000242 0.004537 12 H -0.015530 0.003738 0.002671 -0.000074 -0.000133 -0.000184 13 H -0.025278 0.467797 -0.042966 -0.003155 -0.006255 0.005936 14 H 0.402441 -0.070464 0.014131 -0.000198 0.000148 -0.000033 15 H 0.410198 0.036985 -0.020023 -0.000120 -0.000576 0.003608 16 H 0.399292 -0.029714 -0.020705 0.000149 0.003054 -0.000685 7 8 9 10 11 12 1 C 0.109409 -0.016244 -0.007547 0.004931 -0.011511 -0.015530 2 C 0.056697 0.018516 -0.006674 -0.016386 0.066697 0.003738 3 C 0.091293 -0.136260 0.005341 0.005107 -0.013351 0.002671 4 H -0.009181 -0.006696 -0.000074 0.000323 -0.000745 -0.000074 5 H 0.013974 0.005062 0.000013 -0.000030 -0.000242 -0.000133 6 H -0.036510 0.006904 0.000051 -0.000011 0.004537 -0.000184 7 C 5.130011 0.239611 0.003353 -0.009694 -0.098363 0.387118 8 C 0.239611 5.240437 0.375995 0.368024 0.431707 -0.032457 9 H 0.003353 0.375995 0.465272 -0.014540 -0.021038 -0.005046 10 H -0.009694 0.368024 -0.014540 0.454068 -0.015132 -0.000443 11 H -0.098363 0.431707 -0.021038 -0.015132 0.482006 0.004154 12 H 0.387118 -0.032457 -0.005046 -0.000443 0.004154 0.471355 13 H -0.065381 0.012151 -0.000096 -0.000205 -0.000036 -0.007481 14 H 0.044462 -0.014818 0.000123 0.000032 0.000077 -0.002680 15 H -0.062113 0.015462 -0.000221 0.000043 0.000318 0.000523 16 H 0.011040 0.005346 0.000145 -0.000052 -0.000023 0.000009 13 14 15 16 1 C -0.025278 0.402441 0.410198 0.399292 2 C 0.467797 -0.070464 0.036985 -0.029714 3 C -0.042966 0.014131 -0.020023 -0.020705 4 H -0.003155 -0.000198 -0.000120 0.000149 5 H -0.006255 0.000148 -0.000576 0.003054 6 H 0.005936 -0.000033 0.003608 -0.000685 7 C -0.065381 0.044462 -0.062113 0.011040 8 C 0.012151 -0.014818 0.015462 0.005346 9 H -0.000096 0.000123 -0.000221 0.000145 10 H -0.000205 0.000032 0.000043 -0.000052 11 H -0.000036 0.000077 0.000318 -0.000023 12 H -0.007481 -0.002680 0.000523 0.000009 13 H 0.513840 -0.000386 0.003311 -0.009050 14 H -0.000386 0.473268 -0.020764 -0.016220 15 H 0.003311 -0.020764 0.468624 -0.019055 16 H -0.009050 -0.016220 -0.019055 0.468965 Mulliken charges: 1 1 C -0.366930 2 C 0.061020 3 C -0.395179 4 H 0.178025 5 H 0.169304 6 H 0.138469 7 C 0.194275 8 C -0.512737 9 H 0.204942 10 H 0.223964 11 H 0.170944 12 H 0.194461 13 H 0.157254 14 H 0.190882 15 H 0.183801 16 H 0.207503 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215256 2 C 0.218275 3 C 0.090619 7 C 0.388736 8 C 0.087114 Electronic spatial extent (au): = 481.0756 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2709 Y= -0.9801 Z= -0.6921 Tot= 1.7479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2750 YY= -25.2540 ZZ= -27.7840 XY= 1.1345 XZ= -0.4852 YZ= 0.3911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1627 YY= -0.8163 ZZ= -3.3464 XY= 1.1345 XZ= -0.4852 YZ= 0.3911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7158 YYY= -3.9637 ZZZ= -1.3772 XYY= -1.2206 XXY= 0.8965 XXZ= -0.5903 XZZ= 1.8690 YZZ= -0.9433 YYZ= -0.4265 XYZ= 0.8546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.9081 YYYY= -192.2940 ZZZZ= -87.0427 XXXY= 7.5502 XXXZ= 0.1728 YYYX= 1.8943 YYYZ= -1.4645 ZZZX= 0.4147 ZZZY= 3.2775 XXYY= -76.7735 XXZZ= -65.1030 YYZZ= -47.8512 XXYZ= -1.5404 YYXZ= -2.0185 ZZXY= 0.1373 N-N= 1.866639810853D+02 E-N=-8.198304193003D+02 KE= 1.959148462164D+02 B after Tr= 0.006210 0.075144 -0.077352 Rot= 0.999916 -0.004004 0.010590 0.006329 Ang= -1.49 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 H,7,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.66774908 B2=1.51562409 B3=1.09159099 B4=1.08990091 B5=1.0897735 B6=1.41459619 B7=1.45879907 B8=1.09330808 B9=1.10618423 B10=1.08652752 B11=1.08878102 B12=1.08878661 B13=1.0893091 B14=1.08539119 B15=1.09135981 A1=111.36381929 A2=109.61497323 A3=109.83310384 A4=112.9353178 A5=86.76852393 A6=127.51155735 A7=112.02321148 A8=104.04706625 A9=115.05098316 A10=116.31297801 A11=104.67570924 A12=116.38170717 A13=110.42019041 A14=99.1793899 D1=176.64527297 D2=-65.16877903 D3=55.53462879 D4=123.98789967 D5=-93.23423364 D6=135.68231015 D7=-112.03672385 D8=6.21054056 D9=84.89885228 D10=-123.27886095 D11=-173.61411724 D12=-45.25596069 D13=71.2982023 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) secondary carboc ation\\1,1\C,-0.0998084375,0.415344838,0.2256330994\C,0.1485334669,-0. 1288141197,1.7824260607\C,1.6261089201,-0.2708653378,2.0885447101\H,1. 7574321814,-0.5703597268,3.1299995589\H,2.0603866541,-1.0496468932,1.4 618181918\H,2.1850797348,0.6493487295,1.9201286065\C,-0.6167048469,0.9 824079255,2.2074887119\C,-0.1275208268,2.2978651544,2.605440979\H,-0.7 218330823,3.1053905596,2.1695301836\H,-0.3446520235,2.3485852148,3.688 9192038\H,0.9383764918,2.4543683671,2.4643321479\H,-1.6974949702,0.850 813903,2.2119415042\H,-0.4021441512,-1.0664267457,1.8380409261\H,-1.12 8099872,0.6496577557,-0.0469627347\H,0.5684076349,1.2408802399,0.00190 86559\H,0.1921205552,-0.4827794724,-0.3213736855\\Version=ES64L-G16Rev C.01\State=1-A\HF=-196.9093178\RMSD=5.113e-09\RMSF=1.921e-05\Dipole=-0 .638822,0.2521718,0.0344757\Quadrupole=-0.6709366,0.7415003,-0.0705637 ,-1.5715841,-0.2505523,2.4411249\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 1 hours 3 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 5.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 08:23:05 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-1704971/273161/Gau-419271.chk" ------------------------------- C5H11(+1) secondary carbocation ------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0998084375,0.415344838,0.2256330994 C,0,0.1485334669,-0.1288141197,1.7824260607 C,0,1.6261089201,-0.2708653378,2.0885447101 H,0,1.7574321814,-0.5703597268,3.1299995589 H,0,2.0603866541,-1.0496468932,1.4618181918 H,0,2.1850797348,0.6493487295,1.9201286065 C,0,-0.6167048469,0.9824079255,2.2074887119 C,0,-0.1275208268,2.2978651544,2.605440979 H,0,-0.7218330823,3.1053905596,2.1695301836 H,0,-0.3446520235,2.3485852148,3.6889192038 H,0,0.9383764918,2.4543683671,2.4643321479 H,0,-1.6974949702,0.850813903,2.2119415042 H,0,-0.4021441512,-1.0664267457,1.8380409261 H,0,-1.128099872,0.6496577557,-0.0469627347 H,0,0.5684076349,1.2408802399,0.0019086559 H,0,0.1921205552,-0.4827794724,-0.3213736855 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6677 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5156 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4146 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4588 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1062 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0865 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 116.3817 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.4202 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 99.1794 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 111.4675 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.7038 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 110.9729 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3638 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 86.7685 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 104.6757 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 122.7049 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 113.7062 calculate D2E/DX2 analytically ! ! A12 A(7,2,13) 112.8003 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.615 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 109.8331 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 112.9353 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7364 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.5066 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.0666 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 127.5116 calculate D2E/DX2 analytically ! ! A20 A(2,7,12) 116.313 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 116.1514 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 112.0232 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 104.0471 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 115.051 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 104.475 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 112.0305 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.2499 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -173.6141 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -49.6262 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 63.107 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -45.256 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,7) 78.7319 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) -168.5348 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 71.2982 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,7) -164.7139 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -51.9807 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 176.6453 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -65.1688 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 55.5346 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 76.3198 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -165.4942 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -44.7908 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,4) -65.3936 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,5) 52.7923 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,6) 173.4957 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -93.2342 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,12) 84.8989 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) 20.1789 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,12) -161.688 calculate D2E/DX2 analytically ! ! D23 D(13,2,7,8) 162.1979 calculate D2E/DX2 analytically ! ! D24 D(13,2,7,12) -19.669 calculate D2E/DX2 analytically ! ! D25 D(2,7,8,9) 135.6823 calculate D2E/DX2 analytically ! ! D26 D(2,7,8,10) -112.0367 calculate D2E/DX2 analytically ! ! D27 D(2,7,8,11) 6.2105 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,9) -42.4534 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,10) 69.8276 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,11) -171.9251 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 -0.099808 0.415345 0.225633 2 6 0 0.148533 -0.128814 1.782426 3 6 0 1.626109 -0.270865 2.088545 4 1 0 1.757432 -0.570360 3.130000 5 1 0 2.060387 -1.049647 1.461818 6 1 0 2.185080 0.649349 1.920129 7 6 0 -0.616705 0.982408 2.207489 8 6 0 -0.127521 2.297865 2.605441 9 1 0 -0.721833 3.105391 2.169530 10 1 0 -0.344652 2.348585 3.688919 11 1 0 0.938376 2.454368 2.464332 12 1 0 -1.697495 0.850814 2.211942 13 1 0 -0.402144 -1.066427 1.838041 14 1 0 -1.128100 0.649658 -0.046963 15 1 0 0.568408 1.240880 0.001909 16 1 0 0.192121 -0.482779 -0.321374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.667749 0.000000 3 C 2.630611 1.515624 0.000000 4 H 3.585568 2.144638 1.091591 0.000000 5 H 2.888044 2.146137 1.089901 1.761910 0.000000 6 H 2.854258 2.184495 1.089774 1.770412 1.764138 7 C 2.125204 1.414596 2.571975 2.983059 3.442686 8 C 3.034491 2.577272 3.152900 3.472020 4.159405 9 H 3.376684 3.371568 4.113210 4.536562 5.050340 10 H 3.973879 3.164720 3.647824 3.640246 4.721459 11 H 3.201128 2.785979 2.835682 3.203583 3.813406 12 H 2.586050 2.133536 3.509948 3.846958 4.277395 13 H 2.210636 1.088787 2.193053 2.564958 2.491161 14 H 1.089309 2.362726 3.604639 4.461819 3.915419 15 H 1.085391 2.285301 2.785347 3.805170 3.099008 16 H 1.091360 2.133815 2.812283 3.790758 2.644150 6 7 8 9 10 6 H 0.000000 7 C 2.836107 0.000000 8 C 2.921537 1.458799 0.000000 9 H 3.813723 2.125923 1.093308 0.000000 10 H 3.523573 2.033492 1.106184 1.738840 0.000000 11 H 2.260204 2.156598 1.086528 1.807494 1.776785 12 H 3.898734 1.088781 2.171087 2.456996 2.500993 13 H 3.105536 2.092905 3.461615 4.197159 3.884760 14 H 3.853130 2.335551 3.279175 3.332944 4.178153 15 H 2.577422 2.517118 2.894808 3.136830 3.956607 16 H 3.205922 3.032510 4.049741 4.462609 4.938340 11 12 13 14 15 11 H 0.000000 12 H 3.095627 0.000000 13 H 3.819062 2.343832 0.000000 14 H 3.719396 2.338231 2.650509 0.000000 15 H 2.770011 3.189155 3.104355 1.797240 0.000000 16 H 4.116296 3.430278 2.314490 1.760880 1.793629 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 -0.673950 -1.376944 0.403124 2 6 0 -0.609794 -0.001366 -0.537650 3 6 0 -1.259241 1.176297 0.161238 4 1 0 -1.148914 2.072634 -0.451934 5 1 0 -2.325578 0.989380 0.287221 6 1 0 -0.832497 1.374887 1.144120 7 6 0 0.791717 -0.189500 -0.575799 8 6 0 1.790514 0.391318 0.314790 9 1 0 2.532910 -0.345080 0.633989 10 1 0 2.353964 1.089285 -0.332520 11 1 0 1.388149 0.953960 1.152692 12 1 0 1.166980 -0.867868 -1.340285 13 1 0 -1.098608 -0.281359 -1.469380 14 1 0 -0.136339 -2.246333 0.026652 15 1 0 -0.393669 -1.149139 1.426658 16 1 0 -1.741870 -1.589206 0.328568 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2116008 4.1190341 3.0981725 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 186.6639810853 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= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273161/Gau-419271.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) = -196.909317834 A.U. after 1 cycles NFock= 1 Conv=0.29D-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 0.68699787D+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. Keep R1 ints in memory in canonical form, NReq=222659969. 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= 5.69D+01 4.16D+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= 4.13D+00 2.84D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 3.24D-02 2.80D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 7.04D-05 7.58D-04. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 7.95D-08 3.69D-05. 20 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 5.53D-11 9.41D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 3.22D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 57.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -10.47159 -10.40955 -10.39559 -10.37744 -10.34322 Alpha occ. eigenvalues -- -1.06655 -0.95821 -0.89429 -0.85632 -0.75740 Alpha occ. eigenvalues -- -0.71843 -0.65486 -0.64213 -0.61604 -0.61139 Alpha occ. eigenvalues -- -0.59460 -0.58295 -0.56640 -0.54930 -0.53268 Alpha virt. eigenvalues -- -0.29324 -0.15601 -0.12988 -0.12345 -0.11558 Alpha virt. eigenvalues -- -0.09159 -0.09012 -0.08796 -0.08027 -0.07364 Alpha virt. eigenvalues -- -0.06726 -0.05355 -0.04819 -0.04506 -0.03582 Alpha virt. eigenvalues -- -0.02929 -0.02146 -0.01908 -0.00685 0.00663 Alpha virt. eigenvalues -- 0.01430 0.01841 0.02869 0.04422 0.04792 Alpha virt. eigenvalues -- 0.05335 0.05939 0.07085 0.08258 0.09402 Alpha virt. eigenvalues -- 0.10359 0.12109 0.12311 0.14005 0.15779 Alpha virt. eigenvalues -- 0.18542 0.20335 0.21223 0.23002 0.26078 Alpha virt. eigenvalues -- 0.26476 0.28728 0.30273 0.31377 0.32868 Alpha virt. eigenvalues -- 0.33364 0.35003 0.37194 0.37787 0.39043 Alpha virt. eigenvalues -- 0.39795 0.41522 0.41891 0.42923 0.44496 Alpha virt. eigenvalues -- 0.44923 0.46466 0.48161 0.48553 0.51026 Alpha virt. eigenvalues -- 0.52647 0.55095 0.55828 0.56934 0.58032 Alpha virt. eigenvalues -- 0.61677 0.62724 0.65272 0.69685 0.73971 Alpha virt. eigenvalues -- 0.74557 0.77751 0.81791 0.83461 0.86738 Alpha virt. eigenvalues -- 0.89828 0.92356 0.95678 0.95800 0.98560 Alpha virt. eigenvalues -- 1.01668 1.05715 1.07186 1.08648 1.10458 Alpha virt. eigenvalues -- 1.12147 1.12623 1.17256 1.20262 1.22159 Alpha virt. eigenvalues -- 1.25282 1.28683 1.29988 1.32434 1.35559 Alpha virt. eigenvalues -- 1.50438 1.54126 1.57223 1.61444 1.62397 Alpha virt. eigenvalues -- 1.65697 1.70116 1.73437 1.75632 1.80434 Alpha virt. eigenvalues -- 1.87363 1.89865 1.97002 1.99206 2.01529 Alpha virt. eigenvalues -- 2.02948 2.06855 2.07221 2.08182 2.09779 Alpha virt. eigenvalues -- 2.10269 2.14457 2.16157 2.19073 2.20407 Alpha virt. eigenvalues -- 2.23792 2.24119 2.33123 2.33561 2.34574 Alpha virt. eigenvalues -- 2.40371 2.46002 2.49163 2.50558 2.50950 Alpha virt. eigenvalues -- 2.53692 2.56277 2.58491 2.61255 2.71264 Alpha virt. eigenvalues -- 2.71702 2.74052 2.80738 2.85413 2.87946 Alpha virt. eigenvalues -- 2.96710 2.98675 2.99853 3.03122 3.08094 Alpha virt. eigenvalues -- 3.10255 3.13945 3.14983 3.20099 3.26808 Alpha virt. eigenvalues -- 3.28321 3.29096 3.31269 3.33573 3.36210 Alpha virt. eigenvalues -- 3.37480 3.40137 3.41126 3.42990 3.49167 Alpha virt. eigenvalues -- 3.50587 3.52444 3.56985 3.59430 3.68977 Alpha virt. eigenvalues -- 3.75590 3.94340 3.99039 4.00878 4.05043 Alpha virt. eigenvalues -- 4.06762 4.08729 4.10761 4.26428 4.31781 Alpha virt. eigenvalues -- 4.64874 23.60342 23.69727 23.79484 23.82524 Alpha virt. eigenvalues -- 23.88945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097065 0.107775 -0.070986 0.003462 -0.012578 -0.007971 2 C 0.107775 5.184423 0.155188 -0.028540 -0.018289 0.011230 3 C -0.070986 0.155188 5.217497 0.422220 0.394882 0.391142 4 H 0.003462 -0.028540 0.422220 0.488577 -0.018565 -0.025410 5 H -0.012578 -0.018289 0.394882 -0.018565 0.496314 -0.026084 6 H -0.007971 0.011230 0.391142 -0.025410 -0.026084 0.535011 7 C 0.109409 0.056697 0.091293 -0.009181 0.013974 -0.036510 8 C -0.016244 0.018516 -0.136260 -0.006696 0.005062 0.006904 9 H -0.007547 -0.006674 0.005341 -0.000074 0.000013 0.000051 10 H 0.004931 -0.016386 0.005107 0.000323 -0.000030 -0.000011 11 H -0.011511 0.066697 -0.013351 -0.000745 -0.000242 0.004537 12 H -0.015530 0.003738 0.002671 -0.000074 -0.000133 -0.000184 13 H -0.025278 0.467797 -0.042966 -0.003155 -0.006255 0.005936 14 H 0.402441 -0.070464 0.014131 -0.000198 0.000148 -0.000033 15 H 0.410198 0.036985 -0.020023 -0.000120 -0.000576 0.003608 16 H 0.399292 -0.029714 -0.020705 0.000149 0.003054 -0.000685 7 8 9 10 11 12 1 C 0.109409 -0.016244 -0.007547 0.004931 -0.011511 -0.015530 2 C 0.056697 0.018516 -0.006674 -0.016386 0.066697 0.003738 3 C 0.091293 -0.136260 0.005341 0.005107 -0.013351 0.002671 4 H -0.009181 -0.006696 -0.000074 0.000323 -0.000745 -0.000074 5 H 0.013974 0.005062 0.000013 -0.000030 -0.000242 -0.000133 6 H -0.036510 0.006904 0.000051 -0.000011 0.004537 -0.000184 7 C 5.130011 0.239611 0.003353 -0.009693 -0.098363 0.387118 8 C 0.239611 5.240436 0.375995 0.368024 0.431707 -0.032457 9 H 0.003353 0.375995 0.465272 -0.014540 -0.021038 -0.005046 10 H -0.009693 0.368024 -0.014540 0.454068 -0.015132 -0.000443 11 H -0.098363 0.431707 -0.021038 -0.015132 0.482006 0.004154 12 H 0.387118 -0.032457 -0.005046 -0.000443 0.004154 0.471355 13 H -0.065381 0.012151 -0.000096 -0.000205 -0.000036 -0.007481 14 H 0.044462 -0.014818 0.000123 0.000032 0.000077 -0.002680 15 H -0.062113 0.015462 -0.000221 0.000043 0.000318 0.000523 16 H 0.011040 0.005346 0.000145 -0.000052 -0.000023 0.000009 13 14 15 16 1 C -0.025278 0.402441 0.410198 0.399292 2 C 0.467797 -0.070464 0.036985 -0.029714 3 C -0.042966 0.014131 -0.020023 -0.020705 4 H -0.003155 -0.000198 -0.000120 0.000149 5 H -0.006255 0.000148 -0.000576 0.003054 6 H 0.005936 -0.000033 0.003608 -0.000685 7 C -0.065381 0.044462 -0.062113 0.011040 8 C 0.012151 -0.014818 0.015462 0.005346 9 H -0.000096 0.000123 -0.000221 0.000145 10 H -0.000205 0.000032 0.000043 -0.000052 11 H -0.000036 0.000077 0.000318 -0.000023 12 H -0.007481 -0.002680 0.000523 0.000009 13 H 0.513840 -0.000386 0.003311 -0.009050 14 H -0.000386 0.473268 -0.020764 -0.016220 15 H 0.003311 -0.020764 0.468624 -0.019055 16 H -0.009050 -0.016220 -0.019055 0.468965 Mulliken charges: 1 1 C -0.366929 2 C 0.061020 3 C -0.395180 4 H 0.178026 5 H 0.169304 6 H 0.138469 7 C 0.194274 8 C -0.512737 9 H 0.204942 10 H 0.223964 11 H 0.170944 12 H 0.194461 13 H 0.157255 14 H 0.190882 15 H 0.183801 16 H 0.207503 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215256 2 C 0.218275 3 C 0.090619 7 C 0.388736 8 C 0.087114 APT charges: 1 1 C -0.102422 2 C -0.055818 3 C 0.032961 4 H 0.037274 5 H 0.043202 6 H 0.026477 7 C 0.608328 8 C -0.243790 9 H 0.114106 10 H 0.141454 11 H 0.070298 12 H 0.063057 13 H 0.052935 14 H 0.074975 15 H 0.041978 16 H 0.094984 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.109516 2 C -0.002883 3 C 0.139914 7 C 0.671385 8 C 0.082068 Electronic spatial extent (au): = 481.0755 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2709 Y= -0.9801 Z= -0.6921 Tot= 1.7479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2750 YY= -25.2540 ZZ= -27.7840 XY= 1.1345 XZ= -0.4852 YZ= 0.3911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1627 YY= -0.8163 ZZ= -3.3464 XY= 1.1345 XZ= -0.4852 YZ= 0.3911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7158 YYY= -3.9637 ZZZ= -1.3772 XYY= -1.2206 XXY= 0.8965 XXZ= -0.5903 XZZ= 1.8690 YZZ= -0.9433 YYZ= -0.4265 XYZ= 0.8546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.9080 YYYY= -192.2940 ZZZZ= -87.0427 XXXY= 7.5502 XXXZ= 0.1728 YYYX= 1.8943 YYYZ= -1.4645 ZZZX= 0.4147 ZZZY= 3.2775 XXYY= -76.7735 XXZZ= -65.1030 YYZZ= -47.8512 XXYZ= -1.5404 YYXZ= -2.0185 ZZXY= 0.1373 N-N= 1.866639810853D+02 E-N=-8.198304227549D+02 KE= 1.959148471255D+02 Exact polarizability: 67.149 3.903 56.956 -1.091 -0.514 48.456 Approx polarizability: 95.454 9.460 80.035 -3.663 -2.747 72.694 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 --- -3.8438 -0.0006 0.0004 0.0005 3.9582 5.3806 Low frequencies --- 44.2252 157.4705 193.6268 Diagonal vibrational polarizability: 166.3249538 56.0499901 5.3272669 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 -- 44.2174 157.4700 193.6266 Red. masses -- 1.4804 1.3459 1.1584 Frc consts -- 0.0017 0.0197 0.0256 IR Inten -- 12.7550 15.6978 7.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.02 0.13 0.01 0.00 -0.06 -0.01 -0.02 2 6 -0.03 0.06 -0.03 -0.02 0.05 -0.04 0.01 -0.01 0.02 3 6 -0.04 0.03 -0.00 -0.06 0.01 -0.01 -0.01 -0.03 0.04 4 1 -0.22 -0.01 -0.09 -0.08 0.02 -0.00 0.06 0.01 0.12 5 1 -0.01 -0.06 0.16 -0.05 -0.02 -0.02 -0.02 -0.01 -0.05 6 1 0.09 0.14 -0.08 -0.06 0.01 -0.01 -0.08 -0.12 0.09 7 6 -0.05 -0.01 -0.02 -0.04 0.00 -0.00 0.02 0.02 0.00 8 6 -0.02 -0.11 0.03 -0.02 -0.05 0.03 0.04 0.05 -0.04 9 1 -0.07 -0.17 0.01 -0.28 -0.20 0.30 -0.23 -0.08 0.30 10 1 0.02 -0.09 0.09 0.29 -0.34 0.02 0.39 -0.37 -0.18 11 1 -0.01 -0.15 0.06 -0.02 0.18 -0.12 0.08 0.42 -0.27 12 1 -0.07 0.04 -0.08 -0.05 -0.01 0.01 0.02 -0.00 0.02 13 1 -0.06 0.04 -0.01 -0.05 -0.02 0.00 0.03 0.02 -0.00 14 1 0.50 0.15 0.30 -0.17 -0.06 -0.23 0.14 0.05 0.13 15 1 -0.24 0.25 0.07 0.47 -0.09 -0.07 -0.29 0.06 0.03 16 1 0.22 -0.30 -0.33 0.06 0.26 0.33 -0.02 -0.17 -0.23 4 5 6 A A A Frequencies -- 204.6887 263.2051 327.7043 Red. masses -- 1.1487 2.1998 2.4631 Frc consts -- 0.0284 0.0898 0.1558 IR Inten -- 5.5719 10.8253 24.2242 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.02 0.05 -0.08 -0.05 0.06 -0.09 -0.09 2 6 -0.02 0.01 -0.02 -0.03 -0.01 -0.04 -0.01 0.11 0.03 3 6 0.03 0.02 0.01 0.19 0.06 0.04 -0.10 0.09 -0.02 4 1 0.51 0.14 0.28 0.09 -0.01 -0.08 -0.09 0.06 -0.07 5 1 -0.07 0.27 -0.46 0.21 0.15 0.35 -0.11 0.06 -0.09 6 1 -0.31 -0.35 0.22 0.47 0.13 -0.10 -0.16 0.16 -0.01 7 6 -0.03 -0.04 -0.01 -0.06 -0.10 0.02 -0.06 -0.13 0.21 8 6 -0.05 -0.00 -0.01 -0.17 0.10 0.02 0.11 0.02 -0.05 9 1 -0.00 0.04 -0.02 -0.18 0.21 0.28 0.27 0.16 -0.11 10 1 -0.12 0.06 0.00 -0.14 0.00 -0.05 -0.19 -0.02 -0.36 11 1 -0.09 -0.04 0.00 -0.30 0.25 -0.14 0.29 0.15 -0.06 12 1 -0.04 -0.04 -0.01 -0.00 -0.16 0.10 -0.16 -0.30 0.31 13 1 -0.05 -0.01 0.00 -0.11 0.01 0.00 0.04 0.09 0.01 14 1 0.13 0.02 0.08 0.08 -0.05 -0.07 0.06 -0.04 -0.19 15 1 0.02 0.07 0.02 0.01 -0.11 -0.04 -0.04 -0.25 -0.03 16 1 0.09 -0.07 -0.01 0.06 -0.11 -0.10 0.07 -0.06 -0.23 7 8 9 A A A Frequencies -- 353.7842 565.6977 601.7544 Red. masses -- 2.1751 2.2985 4.3003 Frc consts -- 0.1604 0.4334 0.9175 IR Inten -- 14.2461 0.4562 64.5595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 -0.00 -0.01 -0.03 0.02 0.04 0.35 -0.23 2 6 0.06 0.08 -0.16 0.15 0.07 0.13 -0.08 -0.23 0.23 3 6 -0.01 -0.13 0.09 -0.07 0.09 0.04 0.00 -0.04 0.01 4 1 -0.23 0.04 0.30 -0.21 0.04 -0.05 0.09 -0.18 -0.17 5 1 0.03 -0.34 0.17 -0.05 -0.20 -0.18 -0.02 0.04 -0.02 6 1 0.06 -0.31 0.09 -0.36 0.31 0.12 -0.06 0.12 0.00 7 6 0.02 -0.13 0.03 0.12 -0.12 -0.14 0.04 -0.07 0.05 8 6 -0.02 0.01 -0.01 -0.08 -0.03 -0.05 -0.04 -0.05 0.02 9 1 0.10 0.17 0.06 -0.03 0.15 0.24 0.10 0.10 0.04 10 1 -0.19 0.06 -0.11 -0.05 0.08 0.10 -0.16 -0.13 -0.21 11 1 -0.08 0.06 -0.07 -0.48 -0.06 -0.21 -0.04 0.10 -0.09 12 1 0.02 -0.28 0.16 0.01 -0.14 -0.18 0.05 -0.03 0.02 13 1 0.06 0.07 -0.16 0.02 0.13 0.18 0.01 -0.01 0.11 14 1 -0.15 0.01 0.16 -0.02 -0.02 -0.03 0.13 0.43 -0.34 15 1 -0.05 0.30 -0.02 -0.04 -0.14 0.05 0.18 0.10 -0.21 16 1 -0.05 0.34 -0.02 -0.01 0.03 -0.10 0.11 -0.20 0.10 10 11 12 A A A Frequencies -- 808.1585 839.0238 915.9803 Red. masses -- 1.4230 1.7012 1.2643 Frc consts -- 0.5476 0.7056 0.6250 IR Inten -- 13.9396 50.6341 46.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.03 -0.05 -0.05 0.00 0.06 0.00 -0.02 2 6 -0.07 -0.04 -0.02 -0.05 -0.06 -0.09 -0.05 -0.03 -0.00 3 6 -0.05 0.04 0.02 -0.08 0.13 0.04 -0.04 -0.02 0.04 4 1 -0.00 0.08 0.09 -0.09 0.21 0.17 0.20 -0.18 -0.17 5 1 -0.05 0.13 0.12 -0.07 0.17 0.19 -0.09 0.28 0.04 6 1 0.06 -0.06 -0.00 0.05 -0.05 0.02 0.05 0.13 -0.04 7 6 0.01 -0.06 -0.05 0.09 -0.03 -0.04 -0.02 -0.04 -0.03 8 6 0.11 0.08 -0.02 0.04 -0.04 0.07 0.09 0.01 0.04 9 1 -0.11 -0.09 0.13 0.27 0.23 0.15 0.16 0.19 0.27 10 1 0.37 0.30 0.49 -0.18 -0.09 -0.21 -0.03 0.06 -0.00 11 1 -0.16 -0.22 0.06 0.01 0.17 -0.09 -0.06 0.06 -0.06 12 1 -0.08 -0.44 0.25 0.23 0.11 -0.12 -0.07 0.26 -0.33 13 1 -0.13 -0.17 0.05 0.04 0.05 -0.18 -0.11 0.04 0.01 14 1 0.02 0.04 -0.04 0.13 0.02 0.07 -0.22 -0.25 0.18 15 1 -0.00 -0.01 -0.02 0.22 0.18 -0.12 -0.18 0.09 0.02 16 1 0.01 -0.09 0.01 -0.01 -0.38 0.38 -0.01 0.42 -0.24 13 14 15 A A A Frequencies -- 960.0763 973.3498 1049.4345 Red. masses -- 1.1573 1.6931 1.4024 Frc consts -- 0.6285 0.9451 0.9100 IR Inten -- 2.0094 4.3250 9.9923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.07 -0.06 0.01 0.04 -0.00 -0.01 0.00 2 6 0.01 0.01 0.01 -0.06 0.12 0.02 0.05 0.03 0.05 3 6 0.02 -0.03 0.05 0.08 -0.10 -0.07 -0.08 -0.04 -0.04 4 1 0.07 -0.21 -0.22 -0.01 -0.09 -0.06 0.23 -0.02 0.05 5 1 -0.01 0.01 -0.16 0.09 -0.20 -0.13 -0.11 0.36 0.28 6 1 -0.14 0.29 0.05 0.00 -0.09 -0.04 0.32 -0.21 -0.17 7 6 -0.02 -0.00 0.02 -0.05 -0.02 -0.02 0.03 0.06 0.07 8 6 -0.00 0.02 -0.02 0.11 -0.01 0.04 -0.02 -0.06 -0.09 9 1 -0.09 -0.08 -0.05 0.20 0.24 0.37 -0.03 0.03 0.12 10 1 0.09 0.04 0.09 -0.04 0.14 0.08 -0.04 0.08 0.06 11 1 -0.00 -0.06 0.03 -0.19 0.04 -0.14 -0.34 -0.10 -0.21 12 1 -0.07 -0.09 0.08 -0.31 0.09 -0.23 -0.21 -0.00 0.01 13 1 0.07 0.36 -0.14 -0.15 0.21 0.04 0.48 0.03 -0.17 14 1 0.06 -0.16 0.31 0.16 0.24 -0.20 0.04 0.01 0.02 15 1 0.15 0.47 -0.23 0.17 -0.10 0.00 0.04 0.04 -0.02 16 1 -0.04 -0.09 0.32 -0.00 -0.34 0.17 -0.00 -0.01 0.06 16 17 18 A A A Frequencies -- 1067.2481 1110.7479 1167.2108 Red. masses -- 1.5212 1.4976 1.7532 Frc consts -- 1.0209 1.0886 1.4073 IR Inten -- 8.5180 1.7766 0.8185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.04 0.04 0.08 -0.04 -0.02 -0.06 2 6 0.02 -0.05 0.01 0.02 0.04 -0.09 0.06 0.12 0.10 3 6 0.02 0.07 -0.03 -0.06 -0.06 0.08 -0.06 -0.05 -0.07 4 1 -0.17 0.22 0.17 0.25 -0.29 -0.22 0.18 0.02 0.08 5 1 0.07 -0.21 0.03 -0.13 0.32 -0.02 -0.06 0.15 0.17 6 1 -0.04 -0.14 0.03 0.06 0.26 -0.04 0.27 -0.25 -0.17 7 6 -0.06 -0.13 0.10 0.03 -0.09 0.00 0.02 -0.09 -0.07 8 6 0.01 0.08 -0.05 -0.03 0.06 -0.01 -0.04 0.07 0.07 9 1 -0.17 -0.09 -0.00 -0.11 -0.10 -0.15 -0.01 -0.02 -0.18 10 1 0.22 0.03 0.13 0.13 -0.06 0.01 0.08 -0.14 -0.05 11 1 -0.03 -0.19 0.11 0.13 -0.08 0.15 0.33 0.08 0.24 12 1 -0.05 0.54 -0.49 0.23 0.13 -0.10 -0.03 -0.02 -0.16 13 1 0.24 0.01 -0.12 0.04 0.18 -0.14 -0.23 -0.25 0.37 14 1 -0.02 -0.03 0.03 0.07 0.27 -0.30 0.08 -0.04 0.15 15 1 0.04 0.04 -0.03 0.08 -0.30 0.12 0.13 0.25 -0.17 16 1 0.00 -0.05 0.06 0.02 -0.21 -0.04 -0.04 -0.03 0.11 19 20 21 A A A Frequencies -- 1209.2531 1283.8595 1348.8622 Red. masses -- 1.3134 1.3488 1.1391 Frc consts -- 1.1316 1.3099 1.2210 IR Inten -- 13.0727 0.9938 2.7137 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 0.01 -0.00 -0.02 -0.03 -0.07 0.05 2 6 -0.07 -0.02 0.08 -0.06 0.06 0.01 -0.00 -0.04 0.03 3 6 -0.01 -0.00 -0.07 -0.00 -0.03 -0.04 -0.00 -0.00 -0.02 4 1 -0.03 0.10 0.08 0.02 0.01 0.02 -0.02 0.05 0.05 5 1 0.02 -0.04 0.10 0.00 -0.01 0.03 -0.00 0.03 0.06 6 1 0.07 -0.23 -0.06 0.04 -0.09 -0.04 -0.03 -0.02 -0.00 7 6 0.03 -0.03 -0.07 0.08 -0.00 0.09 -0.02 -0.01 0.00 8 6 -0.02 0.03 0.03 0.01 -0.02 -0.08 0.01 -0.01 -0.02 9 1 0.02 -0.00 -0.12 -0.12 -0.09 0.06 -0.03 -0.01 0.06 10 1 0.08 -0.06 0.01 -0.03 0.03 -0.05 -0.03 0.06 0.03 11 1 0.15 0.04 0.10 -0.26 -0.20 -0.09 0.02 0.00 -0.02 12 1 0.05 -0.16 0.05 0.60 0.24 0.13 0.23 0.03 0.08 13 1 0.10 0.79 -0.26 -0.50 0.14 0.22 -0.05 0.16 -0.00 14 1 -0.15 -0.12 0.03 -0.08 -0.11 0.10 0.29 0.32 -0.35 15 1 -0.11 -0.14 0.11 -0.11 -0.00 0.01 0.24 0.45 -0.15 16 1 0.04 0.03 -0.04 0.01 -0.04 0.12 -0.08 0.41 -0.33 22 23 24 A A A Frequencies -- 1359.4126 1404.3971 1427.5567 Red. masses -- 1.1893 1.1416 1.1348 Frc consts -- 1.2949 1.3266 1.3626 IR Inten -- 55.6132 10.0194 11.6738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.01 0.00 2 6 -0.03 0.02 -0.00 0.01 0.02 0.03 0.04 -0.03 -0.02 3 6 0.01 -0.00 0.01 -0.03 0.04 0.03 0.02 -0.06 -0.04 4 1 -0.02 -0.02 -0.03 0.14 -0.12 -0.18 -0.14 0.21 0.31 5 1 0.01 -0.02 -0.04 0.01 -0.23 -0.10 -0.03 0.32 0.16 6 1 -0.01 -0.00 0.01 0.17 -0.19 -0.02 -0.19 0.30 -0.01 7 6 0.01 -0.00 0.03 -0.06 -0.02 -0.03 0.02 -0.01 0.03 8 6 -0.09 -0.06 -0.05 0.01 -0.05 -0.02 -0.01 -0.03 0.00 9 1 0.48 0.46 -0.13 -0.15 -0.11 0.16 -0.08 -0.17 -0.17 10 1 0.51 -0.09 0.43 -0.21 0.40 0.27 -0.10 0.28 0.26 11 1 0.15 0.14 -0.07 0.32 0.35 -0.12 0.12 0.40 -0.22 12 1 0.12 0.07 0.03 0.35 0.08 0.07 -0.15 0.06 -0.10 13 1 -0.00 -0.07 0.01 0.17 -0.05 -0.04 -0.23 0.14 0.07 14 1 0.00 -0.00 -0.00 -0.09 -0.08 0.08 -0.07 -0.04 0.01 15 1 -0.02 0.02 -0.00 0.09 -0.05 -0.01 0.03 -0.02 0.00 16 1 -0.00 0.03 0.00 0.02 -0.12 -0.05 0.02 -0.10 -0.03 25 26 27 A A A Frequencies -- 1445.6108 1450.7146 1469.9121 Red. masses -- 1.3087 1.0619 1.2161 Frc consts -- 1.6113 1.3168 1.5482 IR Inten -- 9.9514 19.7375 10.7137 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.02 -0.03 -0.04 0.00 0.01 -0.01 2 6 -0.07 0.07 0.05 0.02 -0.02 -0.01 0.08 -0.05 -0.01 3 6 0.06 -0.08 -0.01 -0.02 0.02 0.01 -0.05 -0.02 -0.01 4 1 -0.32 0.13 0.20 0.04 -0.04 -0.06 0.32 0.21 0.37 5 1 -0.03 0.34 -0.08 -0.01 -0.07 -0.06 -0.00 -0.22 -0.03 6 1 -0.12 0.24 0.00 0.10 -0.07 -0.02 0.17 0.40 -0.18 7 6 -0.03 -0.03 -0.06 0.01 -0.01 0.01 -0.07 0.03 -0.01 8 6 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.04 9 1 -0.04 0.04 0.21 -0.04 -0.06 -0.04 0.03 0.21 0.40 10 1 -0.06 0.03 -0.04 -0.05 0.10 0.08 0.00 -0.02 -0.04 11 1 0.15 -0.08 0.12 0.06 0.13 -0.06 0.23 -0.22 0.21 12 1 0.35 0.02 0.07 -0.10 0.01 -0.07 0.04 -0.02 0.09 13 1 0.44 -0.26 -0.12 -0.09 0.08 0.01 -0.14 0.15 0.04 14 1 -0.01 0.00 -0.08 0.35 0.24 -0.12 -0.02 -0.01 0.01 15 1 -0.25 0.06 0.05 -0.51 -0.08 0.14 -0.05 -0.06 0.02 16 1 -0.01 0.04 0.20 -0.10 0.34 0.53 0.01 -0.07 0.07 28 29 30 A A A Frequencies -- 1473.9494 1496.0237 1502.4448 Red. masses -- 1.0696 1.1235 1.0738 Frc consts -- 1.3691 1.4815 1.4282 IR Inten -- 6.0869 2.6964 22.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.03 -0.00 0.00 -0.01 0.01 -0.00 0.01 2 6 0.02 -0.02 -0.00 -0.03 0.03 0.01 0.04 0.00 -0.02 3 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.04 0.02 0.02 -0.03 4 1 -0.19 -0.01 -0.05 0.46 0.02 0.10 0.07 -0.15 -0.24 5 1 -0.02 0.21 0.06 0.10 -0.29 0.43 0.06 0.09 0.52 6 1 -0.11 -0.10 0.06 -0.30 0.24 0.06 -0.47 -0.21 0.23 7 6 -0.03 0.01 -0.00 -0.05 -0.02 -0.03 0.00 0.01 0.00 8 6 -0.00 -0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.04 9 1 0.00 0.07 0.15 0.08 -0.07 -0.26 -0.05 0.10 0.29 10 1 -0.00 0.00 -0.01 0.06 -0.05 -0.01 -0.05 0.04 0.00 11 1 0.08 -0.08 0.07 -0.25 0.09 -0.15 0.26 -0.10 0.17 12 1 0.08 0.01 0.04 0.22 0.03 0.06 -0.06 -0.02 0.00 13 1 -0.04 0.09 -0.00 0.18 -0.10 -0.07 -0.08 0.02 0.04 14 1 0.40 0.06 0.50 0.11 0.02 0.11 -0.11 -0.01 -0.14 15 1 0.32 -0.48 -0.01 0.01 -0.12 0.02 -0.14 0.10 0.02 16 1 -0.08 0.26 -0.02 -0.03 0.09 0.06 0.02 -0.11 0.08 31 32 33 A A A Frequencies -- 1551.0958 2955.6451 3050.1947 Red. masses -- 2.0630 1.0620 1.0316 Frc consts -- 2.9244 5.4663 5.6549 IR Inten -- 40.5747 56.8099 13.1062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.03 -0.04 0.01 2 6 -0.19 0.05 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 4 1 0.28 0.03 0.11 0.00 0.00 -0.00 0.01 0.08 -0.05 5 1 0.07 -0.34 0.01 0.00 0.00 -0.00 -0.07 -0.01 0.01 6 1 -0.05 0.25 -0.02 -0.00 -0.00 -0.00 0.03 0.01 0.07 7 6 0.22 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.06 -0.01 -0.05 -0.04 -0.05 0.03 -0.00 0.00 -0.00 9 1 -0.22 -0.06 0.19 0.08 -0.11 0.05 0.02 -0.02 0.01 10 1 -0.14 0.14 0.03 0.51 0.62 -0.55 -0.00 -0.00 0.00 11 1 0.36 0.02 0.15 -0.07 0.07 0.13 -0.00 0.01 0.01 12 1 -0.36 -0.06 -0.20 -0.01 0.01 0.01 0.01 -0.02 -0.03 13 1 0.10 -0.19 -0.10 0.00 -0.00 0.00 -0.01 -0.01 -0.03 14 1 0.14 0.02 0.12 -0.00 -0.00 0.00 -0.27 0.41 0.19 15 1 0.16 -0.05 -0.03 0.00 0.00 0.00 -0.12 -0.10 -0.41 16 1 -0.04 0.20 -0.14 0.00 0.00 -0.00 0.70 0.12 0.06 34 35 36 A A A Frequencies -- 3051.5735 3064.6108 3105.4153 Red. masses -- 1.0361 1.0699 1.0889 Frc consts -- 5.6846 5.9204 6.1871 IR Inten -- 1.4965 5.1779 2.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 -0.06 3 6 0.02 -0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.03 4 1 0.07 0.53 -0.37 0.01 0.04 -0.03 0.03 0.16 -0.10 5 1 -0.49 -0.10 0.05 -0.03 -0.01 0.00 -0.09 -0.02 0.02 6 1 0.22 0.09 0.49 0.01 0.00 0.01 -0.11 -0.05 -0.24 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 8 6 0.00 -0.00 0.00 -0.03 0.04 -0.05 0.00 -0.00 -0.00 9 1 -0.03 0.03 -0.01 0.62 -0.62 0.27 -0.02 0.02 -0.01 10 1 0.01 0.01 -0.01 -0.10 -0.10 0.09 0.00 -0.00 0.00 11 1 0.02 -0.02 -0.03 -0.13 0.19 0.26 -0.02 0.02 0.03 12 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.06 -0.12 -0.13 13 1 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.41 0.23 0.76 14 1 0.04 -0.06 -0.03 0.01 -0.02 -0.01 -0.07 0.12 0.05 15 1 0.02 0.01 0.06 0.00 0.00 0.02 -0.02 -0.02 -0.09 16 1 -0.09 -0.02 -0.01 -0.03 -0.00 -0.00 -0.12 -0.03 -0.01 37 38 39 A A A Frequencies -- 3118.5415 3126.8110 3131.1643 Red. masses -- 1.1015 1.1017 1.1011 Frc consts -- 6.3114 6.3463 6.3606 IR Inten -- 0.7268 15.7795 2.3277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.07 0.03 0.01 -0.04 0.02 0.01 2 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 3 6 -0.04 -0.05 0.06 0.04 0.01 0.02 -0.06 -0.01 -0.04 4 1 0.07 0.58 -0.40 0.01 -0.02 0.02 -0.02 -0.09 0.05 5 1 0.55 0.09 -0.05 -0.38 -0.07 0.05 0.50 0.09 -0.07 6 1 -0.15 -0.07 -0.31 -0.14 -0.06 -0.32 0.24 0.11 0.55 7 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.02 0.01 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.05 12 1 -0.02 0.04 0.04 -0.04 0.08 0.09 0.00 -0.01 -0.01 13 1 -0.07 -0.04 -0.14 0.03 0.02 0.06 0.17 0.10 0.31 14 1 0.05 -0.08 -0.04 0.31 -0.50 -0.23 0.18 -0.29 -0.13 15 1 0.01 0.01 0.04 0.01 0.03 0.10 -0.00 0.00 0.02 16 1 0.09 0.02 0.01 0.52 0.11 0.05 0.28 0.06 0.03 40 41 42 A A A Frequencies -- 3142.0112 3164.4305 3182.1156 Red. masses -- 1.0933 1.0997 1.1080 Frc consts -- 6.3591 6.4881 6.6101 IR Inten -- 1.7837 3.9814 2.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.00 0.00 0.01 -0.02 -0.04 -0.08 2 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 4 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 5 1 0.00 -0.00 0.00 0.03 0.01 -0.00 0.01 0.00 -0.00 6 1 -0.01 -0.00 -0.02 0.03 0.01 0.07 0.01 0.01 0.02 7 6 0.03 -0.05 -0.06 0.01 -0.02 -0.02 0.00 -0.01 -0.01 8 6 -0.02 0.02 0.02 0.05 -0.05 -0.05 0.00 -0.00 -0.00 9 1 0.07 -0.08 0.04 -0.22 0.22 -0.10 -0.02 0.02 -0.01 10 1 0.00 0.02 -0.01 -0.03 -0.07 0.04 -0.01 -0.01 0.01 11 1 0.13 -0.17 -0.26 -0.32 0.44 0.66 -0.02 0.04 0.05 12 1 -0.31 0.56 0.63 -0.11 0.22 0.25 -0.03 0.06 0.07 13 1 0.08 0.04 0.13 0.02 0.01 0.03 0.04 0.02 0.08 14 1 -0.05 0.09 0.04 0.01 -0.01 -0.01 -0.19 0.29 0.12 15 1 -0.03 -0.03 -0.10 -0.03 -0.02 -0.10 0.23 0.19 0.82 16 1 -0.09 -0.02 -0.00 -0.03 -0.00 0.00 0.25 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 71.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 290.543655 438.146704 582.517991 X 0.999996 0.000150 0.002793 Y -0.000204 0.999810 0.019499 Z -0.002789 -0.019499 0.999806 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29811 0.19768 0.14869 Rotational constants (GHZ): 6.21160 4.11903 3.09817 Zero-point vibrational energy 383516.7 (Joules/Mol) 91.66269 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.62 226.56 278.59 294.50 378.69 (Kelvin) 471.49 509.02 813.91 865.79 1162.76 1207.17 1317.89 1381.34 1400.43 1509.90 1535.53 1598.12 1679.36 1739.85 1847.19 1940.71 1955.89 2020.61 2053.94 2079.91 2087.25 2114.88 2120.68 2152.44 2161.68 2231.68 4252.51 4388.55 4390.53 4409.29 4468.00 4486.89 4498.78 4505.05 4520.65 4552.91 4578.35 Zero-point correction= 0.146074 (Hartree/Particle) Thermal correction to Energy= 0.153536 Thermal correction to Enthalpy= 0.154480 Thermal correction to Gibbs Free Energy= 0.115203 Sum of electronic and zero-point Energies= -196.763244 Sum of electronic and thermal Energies= -196.755782 Sum of electronic and thermal Enthalpies= -196.754837 Sum of electronic and thermal Free Energies= -196.794115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.345 25.609 82.667 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.809 Vibrational 94.568 19.648 18.158 Vibration 1 0.595 1.980 5.061 Vibration 2 0.621 1.894 2.580 Vibration 3 0.635 1.849 2.193 Vibration 4 0.640 1.833 2.091 Vibration 5 0.670 1.740 1.640 Vibration 6 0.711 1.620 1.271 Vibration 7 0.730 1.567 1.149 Vibration 8 0.922 1.105 0.513 Vibration 9 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.102452D-52 -52.989479 -122.012784 Total V=0 0.158396D+15 14.199743 32.696117 Vib (Bot) 0.446144D-65 -65.350525 -150.475145 Vib (Bot) 1 0.467761D+01 0.670024 1.542788 Vib (Bot) 2 0.128483D+01 0.108844 0.250623 Vib (Bot) 3 0.103226D+01 0.013791 0.031755 Vib (Bot) 4 0.972374D+00 -0.012167 -0.028015 Vib (Bot) 5 0.736778D+00 -0.132663 -0.305469 Vib (Bot) 6 0.570969D+00 -0.243387 -0.560420 Vib (Bot) 7 0.520217D+00 -0.283816 -0.653509 Vib (Bot) 8 0.273218D+00 -0.563491 -1.297487 Vib (Bot) 9 0.247692D+00 -0.606087 -1.395568 Vib (V=0) 0.689758D+02 1.838697 4.233755 Vib (V=0) 1 0.520426D+01 0.716359 1.649478 Vib (V=0) 2 0.187869D+01 0.273854 0.630573 Vib (V=0) 3 0.164698D+01 0.216689 0.498945 Vib (V=0) 4 0.159339D+01 0.202323 0.465867 Vib (V=0) 5 0.139042D+01 0.143145 0.329603 Vib (V=0) 6 0.125895D+01 0.100009 0.230279 Vib (V=0) 7 0.122154D+01 0.086909 0.200116 Vib (V=0) 8 0.106978D+01 0.029294 0.067452 Vib (V=0) 9 0.105799D+01 0.024481 0.056370 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235576D+08 7.372131 16.974958 Rotational 0.974800D+05 4.988916 11.487403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012297 0.000049987 -0.000036137 2 6 -0.000008274 -0.000054282 0.000054847 3 6 -0.000016135 0.000005366 -0.000017806 4 1 -0.000005450 0.000001071 0.000003616 5 1 0.000004493 -0.000001991 0.000001913 6 1 0.000002902 -0.000002163 0.000002912 7 6 -0.000005522 -0.000000704 -0.000030364 8 6 -0.000014817 -0.000002263 0.000052639 9 1 -0.000000532 0.000001560 -0.000008717 10 1 0.000018002 0.000011679 -0.000023038 11 1 0.000002324 -0.000001059 -0.000001134 12 1 0.000005075 0.000001156 0.000007155 13 1 0.000004519 0.000004147 -0.000011530 14 1 0.000003907 -0.000004446 0.000020699 15 1 0.000003758 -0.000005462 -0.000027550 16 1 0.000018048 -0.000002593 0.000012496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054847 RMS 0.000019207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045215 RMS 0.000011272 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 --- 0.00016 0.00192 0.00238 0.00724 0.01591 Eigenvalues --- 0.02453 0.03242 0.04317 0.04447 0.04522 Eigenvalues --- 0.04601 0.04716 0.05278 0.06239 0.08184 Eigenvalues --- 0.09323 0.10413 0.11519 0.12152 0.12305 Eigenvalues --- 0.12684 0.14400 0.14556 0.15712 0.16054 Eigenvalues --- 0.16900 0.19571 0.21275 0.29580 0.31076 Eigenvalues --- 0.32884 0.33710 0.33746 0.33942 0.34071 Eigenvalues --- 0.34335 0.34508 0.34747 0.34932 0.35331 Eigenvalues --- 0.35449 0.42771 Angle between quadratic step and forces= 77.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00123660 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15159 0.00004 0.00000 0.00089 0.00089 3.15248 R2 2.05850 -0.00001 0.00000 -0.00012 -0.00012 2.05837 R3 2.05109 0.00000 0.00000 0.00001 0.00001 2.05110 R4 2.06237 0.00000 0.00000 0.00002 0.00002 2.06239 R5 2.86411 -0.00001 0.00000 -0.00013 -0.00013 2.86398 R6 2.67320 0.00001 0.00000 -0.00018 -0.00018 2.67302 R7 2.05751 -0.00001 0.00000 -0.00004 -0.00004 2.05747 R8 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 R9 2.05961 0.00000 0.00000 0.00000 0.00000 2.05962 R10 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R11 2.75673 0.00001 0.00000 0.00017 0.00017 2.75690 R12 2.05750 -0.00001 0.00000 -0.00002 -0.00002 2.05747 R13 2.06605 0.00001 0.00000 0.00002 0.00002 2.06608 R14 2.09039 -0.00003 0.00000 -0.00017 -0.00017 2.09022 R15 2.05324 0.00000 0.00000 0.00001 0.00001 2.05325 A1 2.03124 -0.00003 0.00000 -0.00046 -0.00046 2.03078 A2 1.92720 0.00005 0.00000 0.00079 0.00079 1.92799 A3 1.73101 -0.00003 0.00000 -0.00097 -0.00097 1.73004 A4 1.94548 -0.00000 0.00000 0.00044 0.00044 1.94592 A5 1.87979 0.00002 0.00000 0.00042 0.00042 1.88020 A6 1.93684 -0.00001 0.00000 -0.00042 -0.00042 1.93642 A7 1.94367 -0.00000 0.00000 -0.00001 -0.00001 1.94365 A8 1.51440 -0.00000 0.00000 -0.00054 -0.00054 1.51386 A9 1.82694 -0.00000 0.00000 -0.00041 -0.00041 1.82653 A10 2.14160 -0.00001 0.00000 0.00005 0.00005 2.14166 A11 1.98455 0.00000 0.00000 0.00023 0.00023 1.98477 A12 1.96874 0.00001 0.00000 0.00032 0.00032 1.96906 A13 1.91314 -0.00001 0.00000 -0.00012 -0.00012 1.91302 A14 1.91695 0.00001 0.00000 0.00014 0.00014 1.91709 A15 1.97109 0.00001 0.00000 0.00005 0.00005 1.97114 A16 1.88035 0.00000 0.00000 -0.00002 -0.00002 1.88034 A17 1.89380 -0.00000 0.00000 -0.00008 -0.00008 1.89372 A18 1.88612 -0.00000 0.00000 0.00002 0.00002 1.88614 A19 2.22550 -0.00000 0.00000 -0.00000 -0.00000 2.22550 A20 2.03004 0.00000 0.00000 0.00003 0.00003 2.03008 A21 2.02722 -0.00000 0.00000 -0.00003 -0.00003 2.02720 A22 1.95517 -0.00001 0.00000 -0.00018 -0.00018 1.95499 A23 1.81596 0.00003 0.00000 0.00046 0.00046 1.81642 A24 2.00802 -0.00001 0.00000 -0.00014 -0.00014 2.00788 A25 1.82343 -0.00000 0.00000 0.00013 0.00013 1.82357 A26 1.95530 0.00000 0.00000 -0.00016 -0.00016 1.95514 A27 1.88932 -0.00001 0.00000 -0.00002 -0.00002 1.88930 D1 -3.03014 -0.00000 0.00000 -0.00324 -0.00324 -3.03338 D2 -0.86614 -0.00001 0.00000 -0.00343 -0.00343 -0.86957 D3 1.10143 -0.00000 0.00000 -0.00325 -0.00325 1.09817 D4 -0.78987 0.00001 0.00000 -0.00228 -0.00228 -0.79215 D5 1.37413 0.00000 0.00000 -0.00247 -0.00246 1.37167 D6 -2.94149 0.00001 0.00000 -0.00229 -0.00229 -2.94378 D7 1.24439 0.00000 0.00000 -0.00295 -0.00295 1.24144 D8 -2.87480 -0.00001 0.00000 -0.00313 -0.00313 -2.87793 D9 -0.90723 0.00000 0.00000 -0.00296 -0.00296 -0.91019 D10 3.08304 -0.00000 0.00000 -0.00090 -0.00090 3.08215 D11 -1.13741 -0.00000 0.00000 -0.00091 -0.00091 -1.13832 D12 0.96926 0.00000 0.00000 -0.00075 -0.00075 0.96852 D13 1.33203 0.00000 0.00000 -0.00021 -0.00021 1.33182 D14 -2.88842 0.00000 0.00000 -0.00022 -0.00022 -2.88864 D15 -0.78175 0.00000 0.00000 -0.00006 -0.00006 -0.78181 D16 -1.14133 -0.00000 0.00000 -0.00127 -0.00127 -1.14261 D17 0.92140 -0.00000 0.00000 -0.00129 -0.00129 0.92011 D18 3.02807 0.00000 0.00000 -0.00112 -0.00112 3.02695 D19 -1.62724 0.00000 0.00000 -0.00028 -0.00028 -1.62753 D20 1.48176 0.00000 0.00000 -0.00006 -0.00006 1.48170 D21 0.35219 0.00000 0.00000 -0.00065 -0.00065 0.35153 D22 -2.82199 0.00000 0.00000 -0.00043 -0.00043 -2.82242 D23 2.83089 0.00000 0.00000 0.00037 0.00037 2.83126 D24 -0.34329 0.00001 0.00000 0.00059 0.00059 -0.34270 D25 2.36810 -0.00001 0.00000 -0.00039 -0.00039 2.36771 D26 -1.95541 0.00000 0.00000 -0.00007 -0.00007 -1.95548 D27 0.10839 0.00001 0.00000 0.00014 0.00014 0.10853 D28 -0.74095 -0.00001 0.00000 -0.00061 -0.00061 -0.74156 D29 1.21872 0.00000 0.00000 -0.00029 -0.00029 1.21843 D30 -3.00066 0.00000 0.00000 -0.00008 -0.00008 -3.00074 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005186 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-9.805245D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6682 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0854 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5156 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4145 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0898 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4589 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0888 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1061 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,14) 116.3553 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.4657 -DE/DX = 0.0 ! ! A3 A(2,1,16) 99.124 -DE/DX = 0.0 ! ! A4 A(14,1,15) 111.4929 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.7277 -DE/DX = 0.0 ! ! A6 A(15,1,16) 110.9486 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.363 -DE/DX = 0.0 ! ! A8 A(1,2,7) 86.7375 -DE/DX = 0.0 ! ! A9 A(1,2,13) 104.6525 -DE/DX = 0.0 ! ! A10 A(3,2,7) 122.7078 -DE/DX = 0.0 ! ! A11 A(3,2,13) 113.7192 -DE/DX = 0.0 ! ! A12 A(7,2,13) 112.8188 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.6079 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.841 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.9382 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7354 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.5023 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.068 -DE/DX = 0.0 ! ! A19 A(2,7,8) 127.5115 -DE/DX = 0.0 ! ! A20 A(2,7,12) 116.3149 -DE/DX = 0.0 ! ! A21 A(8,7,12) 116.1498 -DE/DX = 0.0 ! ! A22 A(7,8,9) 112.0128 -DE/DX = 0.0 ! ! A23 A(7,8,10) 104.0732 -DE/DX = 0.0 ! ! A24 A(7,8,11) 115.0432 -DE/DX = 0.0 ! ! A25 A(9,8,10) 104.4827 -DE/DX = 0.0 ! ! A26 A(9,8,11) 112.0211 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.2487 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -173.8 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -49.8225 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 62.9207 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -45.3868 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) 78.5907 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) -168.6661 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 71.1292 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) -164.8934 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -52.1502 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 176.5939 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -65.2208 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 55.4918 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 76.3077 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -165.5071 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -44.7944 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -65.4666 -DE/DX = 0.0 ! ! D17 D(13,2,3,5) 52.7186 -DE/DX = 0.0 ! ! D18 D(13,2,3,6) 173.4313 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -93.2505 -DE/DX = 0.0 ! ! D20 D(1,2,7,12) 84.8953 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 20.1414 -DE/DX = 0.0 ! ! D22 D(3,2,7,12) -161.7128 -DE/DX = 0.0 ! ! D23 D(13,2,7,8) 162.219 -DE/DX = 0.0 ! ! D24 D(13,2,7,12) -19.6352 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 135.6599 -DE/DX = 0.0 ! ! D26 D(2,7,8,10) -112.0406 -DE/DX = 0.0 ! ! D27 D(2,7,8,11) 6.2184 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) -42.4885 -DE/DX = 0.0 ! ! D29 D(12,7,8,10) 69.811 -DE/DX = 0.0 ! ! D30 D(12,7,8,11) -171.93 -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 0.687658D+00 0.174785D+01 0.583021D+01 x -0.638822D+00 -0.162372D+01 -0.541616D+01 y 0.252173D+00 0.640960D+00 0.213801D+01 z 0.344747D-01 0.876260D-01 0.292289D+00 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 0.575204D+02 0.852365D+01 0.948384D+01 aniso 0.176877D+02 0.262104D+01 0.291630D+01 xx 0.535577D+02 0.793643D+01 0.883046D+01 yx -0.524032D+01 -0.776536D+00 -0.864013D+00 yy 0.593835D+02 0.879973D+01 0.979102D+01 zx -0.630326D-01 -0.934047D-02 -0.103927D-01 zy 0.806398D+01 0.119496D+01 0.132957D+01 zz 0.596202D+02 0.883480D+01 0.983004D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.61711748 0.46682970 0.48442041 6 3.10013733 -1.35639114 -0.18115564 6 4.04800161 -0.89677899 -2.84451095 1 5.73691847 -2.03147301 -3.18393138 1 2.61658190 -1.47946005 -4.20595545 1 4.50469398 1.07886724 -3.20405663 6 4.26988488 -0.28907868 1.97256896 6 5.93964937 1.90255464 2.06309063 1 5.46931743 3.17088361 3.62472562 1 7.79969787 1.10218240 2.58206491 1 6.14679528 2.91165233 0.28696996 1 3.83309160 -1.17156181 3.77914940 1 2.43754646 -3.27745176 0.14108755 1 -0.06404787 0.41143754 2.42615949 1 0.95545968 2.39177037 -0.13775864 1 -0.79544769 -0.45500609 -0.70227802 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.687658D+00 0.174785D+01 0.583021D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.687658D+00 0.174785D+01 0.583021D+01 Dipole polarizability, Alpha (dipole orientation). 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YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 18 minutes 15.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.3 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 08:24:15 2025.