Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273153/Gau-373574.inp" -scrdir="/scratch/webmo-1704971/273153/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 373575. 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 21-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) 3-pentyl carbocation C2 --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 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 1.55119 B2 1.43917 B3 1.43917 B4 1.55119 B5 1.08836 B6 1.09018 B7 1.08928 B8 1.09016 B9 1.11749 B10 1.09344 B11 1.09016 B12 1.11749 B13 1.08836 B14 1.08928 B15 1.09018 A1 115.53083 A2 127.187 A3 115.53083 A4 108.6208 A5 111.66043 A6 110.10303 A7 112.83258 A8 100.35059 A9 116.35028 A10 113.7942 A11 105.90373 A12 108.6208 A13 110.10303 A14 111.66043 D1 -135.97865 D2 -144.37668 D3 -170.32492 D4 -50.56946 D5 70.90028 D6 -11.04472 D7 102.29902 D8 40. D9 132.88927 D10 -110.0677 D11 170.32492 D12 -70.90028 D13 50.56946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5512 estimate D2E/DX2 ! ! R2 R(1,14) 1.0884 estimate D2E/DX2 ! ! R3 R(1,15) 1.0893 estimate D2E/DX2 ! ! R4 R(1,16) 1.0902 estimate D2E/DX2 ! ! R5 R(2,3) 1.4392 estimate D2E/DX2 ! ! R6 R(2,12) 1.0902 estimate D2E/DX2 ! ! R7 R(2,13) 1.1175 estimate D2E/DX2 ! ! R8 R(3,4) 1.4392 estimate D2E/DX2 ! ! R9 R(3,11) 1.0934 estimate D2E/DX2 ! ! R10 R(4,5) 1.5512 estimate D2E/DX2 ! ! R11 R(4,9) 1.0902 estimate D2E/DX2 ! ! R12 R(4,10) 1.1175 estimate D2E/DX2 ! ! R13 R(5,6) 1.0884 estimate D2E/DX2 ! ! R14 R(5,7) 1.0902 estimate D2E/DX2 ! ! R15 R(5,8) 1.0893 estimate D2E/DX2 ! ! A1 A(2,1,14) 108.6208 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.103 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.6604 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.5801 estimate D2E/DX2 ! ! A5 A(14,1,16) 108.6177 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.1936 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5308 estimate D2E/DX2 ! ! A8 A(1,2,12) 113.7942 estimate D2E/DX2 ! ! A9 A(1,2,13) 105.9037 estimate D2E/DX2 ! ! A10 A(3,2,12) 112.8326 estimate D2E/DX2 ! ! A11 A(3,2,13) 100.3506 estimate D2E/DX2 ! ! A12 A(12,2,13) 106.8301 estimate D2E/DX2 ! ! A13 A(2,3,4) 127.187 estimate D2E/DX2 ! ! A14 A(2,3,11) 116.3503 estimate D2E/DX2 ! ! A15 A(4,3,11) 116.3503 estimate D2E/DX2 ! ! A16 A(3,4,5) 115.5308 estimate D2E/DX2 ! ! A17 A(3,4,9) 112.8326 estimate D2E/DX2 ! ! A18 A(3,4,10) 100.3506 estimate D2E/DX2 ! ! A19 A(5,4,9) 113.7942 estimate D2E/DX2 ! ! A20 A(5,4,10) 105.9037 estimate D2E/DX2 ! ! A21 A(9,4,10) 106.8301 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.6208 estimate D2E/DX2 ! ! A23 A(4,5,7) 111.6604 estimate D2E/DX2 ! ! A24 A(4,5,8) 110.103 estimate D2E/DX2 ! ! A25 A(6,5,7) 108.6177 estimate D2E/DX2 ! ! A26 A(6,5,8) 108.5801 estimate D2E/DX2 ! ! A27 A(7,5,8) 109.1936 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 170.3249 estimate D2E/DX2 ! ! D2 D(14,1,2,12) -56.7858 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 60.2572 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -70.9003 estimate D2E/DX2 ! ! D5 D(15,1,2,12) 61.989 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 179.032 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 50.5695 estimate D2E/DX2 ! ! D8 D(16,1,2,12) -176.5413 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -59.4982 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -135.9787 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 40.0 estimate D2E/DX2 ! ! D12 D(12,2,3,4) 90.6894 estimate D2E/DX2 ! ! D13 D(12,2,3,11) -93.332 estimate D2E/DX2 ! ! D14 D(13,2,3,4) -22.6544 estimate D2E/DX2 ! ! D15 D(13,2,3,11) 153.3243 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -144.3767 estimate D2E/DX2 ! ! D17 D(2,3,4,9) -11.0447 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 102.299 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 39.6447 estimate D2E/DX2 ! ! D20 D(11,3,4,9) 172.9766 estimate D2E/DX2 ! ! D21 D(11,3,4,10) -73.6796 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -170.3249 estimate D2E/DX2 ! ! D23 D(3,4,5,7) -50.5695 estimate D2E/DX2 ! ! D24 D(3,4,5,8) 70.9003 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 56.7858 estimate D2E/DX2 ! ! D26 D(9,4,5,7) 176.5413 estimate D2E/DX2 ! ! D27 D(9,4,5,8) -61.989 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -60.2572 estimate D2E/DX2 ! ! D29 D(10,4,5,7) 59.4982 estimate D2E/DX2 ! ! D30 D(10,4,5,8) -179.032 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 1.551192 3 6 0 1.298642 0.000000 2.171471 4 6 0 1.728228 -0.796762 3.290329 5 6 0 2.714663 -0.102745 4.265769 6 1 0 3.096855 -0.847235 4.961605 7 1 0 3.556736 0.343656 3.736495 8 1 0 2.198168 0.670169 4.833549 9 1 0 0.903220 -1.306748 3.788051 10 1 0 2.322056 -1.581907 2.761472 11 1 0 2.060086 0.629822 1.703348 12 1 0 -0.678880 0.730837 1.991021 13 1 0 -0.368766 -1.009465 1.857408 14 1 0 -1.016715 -0.173335 -0.347516 15 1 0 0.334713 0.966608 -0.374397 16 1 0 0.643526 -0.782591 -0.402391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551192 0.000000 3 C 2.530169 1.439172 0.000000 4 C 3.801035 2.578022 1.439172 0.000000 5 C 5.057345 3.840427 2.530169 1.551192 0.000000 6 H 5.909809 4.683933 3.425817 2.160752 1.088358 7 H 5.170094 4.188558 2.768825 2.200696 1.090180 8 H 5.352033 4.006861 2.888760 2.180426 1.089282 9 H 4.107643 2.743526 2.115959 1.090161 2.226918 10 H 3.939556 3.059273 1.974312 1.117486 2.145920 11 H 2.746274 2.159579 1.093440 2.159579 2.744290 12 H 2.226918 1.090161 2.115959 3.133038 4.169590 13 H 2.145920 1.117486 1.974312 2.548704 4.016203 14 H 1.088358 2.160752 3.425817 4.599706 5.933850 15 H 1.089282 2.180426 2.888760 4.299020 5.323422 16 H 1.090180 2.200696 2.768825 3.848761 5.152040 6 7 8 9 10 6 H 0.000000 7 H 1.769352 0.000000 8 H 1.768206 1.776470 0.000000 9 H 2.529904 3.125322 2.584213 0.000000 10 H 2.445535 2.486544 3.062793 1.772759 0.000000 11 H 3.724624 2.540776 3.133505 3.071584 2.465765 12 H 5.056764 4.597504 4.044880 3.143901 3.866264 13 H 4.655415 4.557574 4.274077 2.331032 2.895781 14 H 6.749990 6.153283 6.155519 4.698265 4.774649 15 H 6.276334 5.260127 5.539227 4.776748 4.503125 16 H 5.898767 5.185133 5.651768 4.231074 3.669659 11 12 13 14 15 11 H 0.000000 12 H 2.755884 0.000000 13 H 2.934335 1.772759 0.000000 14 H 3.783889 2.529904 2.445535 0.000000 15 H 2.721646 2.584213 3.062793 1.768206 0.000000 16 H 2.904425 3.125322 2.486544 1.769352 1.776470 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 2.514296 0.282987 0.176642 2 6 0 1.244596 -0.411817 -0.381306 3 6 0 -0.003014 0.236371 -0.073831 4 6 0 -1.222133 -0.388198 0.367618 5 6 0 -2.531580 0.252604 -0.162399 6 1 0 -3.373599 -0.188088 0.367995 7 1 0 -2.545316 1.330899 -0.002451 8 1 0 -2.645264 0.046866 -1.226018 9 1 0 -1.196966 -1.474487 0.279332 10 1 0 -1.185268 -0.151347 1.459094 11 1 0 -0.007388 1.328711 -0.122686 12 1 0 1.325070 -0.698730 -1.429950 13 1 0 1.129875 -1.356392 0.204691 14 1 0 3.365278 -0.379831 0.031648 15 1 0 2.701077 1.210705 -0.362793 16 1 0 2.419517 0.500008 1.240790 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0004635 1.9686620 1.9348984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5586076094 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= 3.73D-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) = -196.897997567 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0050 ********************************************************************** 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 -- -10.49170 -10.39944 -10.39113 -10.35057 -10.34367 Alpha occ. eigenvalues -- -1.06032 -0.97314 -0.88211 -0.82515 -0.79476 Alpha occ. eigenvalues -- -0.68193 -0.67396 -0.66700 -0.61682 -0.58459 Alpha occ. eigenvalues -- -0.57706 -0.55817 -0.55447 -0.54489 -0.53429 Alpha virt. eigenvalues -- -0.33802 -0.15204 -0.13311 -0.12531 -0.11863 Alpha virt. eigenvalues -- -0.09492 -0.09357 -0.08601 -0.07574 -0.07267 Alpha virt. eigenvalues -- -0.05419 -0.05068 -0.04219 -0.03814 -0.03541 Alpha virt. eigenvalues -- -0.02553 -0.01214 -0.00956 -0.00529 0.00117 Alpha virt. eigenvalues -- 0.00983 0.02610 0.03425 0.04098 0.04571 Alpha virt. eigenvalues -- 0.05659 0.06265 0.07606 0.07770 0.08755 Alpha virt. eigenvalues -- 0.09929 0.10727 0.12498 0.13237 0.13766 Alpha virt. eigenvalues -- 0.14593 0.22562 0.23124 0.24599 0.25161 Alpha virt. eigenvalues -- 0.27572 0.28204 0.29102 0.30706 0.32115 Alpha virt. eigenvalues -- 0.34400 0.35320 0.36038 0.37009 0.37725 Alpha virt. eigenvalues -- 0.39628 0.39973 0.42466 0.43768 0.45226 Alpha virt. eigenvalues -- 0.46137 0.46814 0.47378 0.49081 0.51021 Alpha virt. eigenvalues -- 0.51211 0.52392 0.53906 0.57698 0.58288 Alpha virt. eigenvalues -- 0.61826 0.64137 0.66168 0.69365 0.71387 Alpha virt. eigenvalues -- 0.72105 0.74008 0.76154 0.81431 0.82443 Alpha virt. eigenvalues -- 0.86155 0.87273 0.88031 0.94986 1.00410 Alpha virt. eigenvalues -- 1.00957 1.02925 1.03250 1.08282 1.10702 Alpha virt. eigenvalues -- 1.11766 1.13222 1.15300 1.15658 1.19562 Alpha virt. eigenvalues -- 1.22152 1.29009 1.29573 1.32541 1.48214 Alpha virt. eigenvalues -- 1.49792 1.55004 1.56103 1.58561 1.60774 Alpha virt. eigenvalues -- 1.61741 1.66152 1.74647 1.77302 1.81925 Alpha virt. eigenvalues -- 1.84101 1.90441 1.93658 1.97471 1.98979 Alpha virt. eigenvalues -- 2.02356 2.04595 2.07531 2.08287 2.10143 Alpha virt. eigenvalues -- 2.11282 2.15446 2.17749 2.19018 2.19826 Alpha virt. eigenvalues -- 2.20367 2.24377 2.27082 2.29971 2.32659 Alpha virt. eigenvalues -- 2.38836 2.45608 2.48388 2.49577 2.51576 Alpha virt. eigenvalues -- 2.55585 2.55805 2.57896 2.62577 2.64335 Alpha virt. eigenvalues -- 2.70188 2.76154 2.77907 2.85488 2.96040 Alpha virt. eigenvalues -- 2.98837 3.01416 3.03742 3.06183 3.09278 Alpha virt. eigenvalues -- 3.12401 3.13350 3.16361 3.19213 3.22360 Alpha virt. eigenvalues -- 3.23259 3.25534 3.26618 3.27986 3.29471 Alpha virt. eigenvalues -- 3.32929 3.33792 3.35843 3.37321 3.41567 Alpha virt. eigenvalues -- 3.43660 3.48512 3.49924 3.58657 3.61873 Alpha virt. eigenvalues -- 3.72025 3.98889 4.02245 4.05977 4.06687 Alpha virt. eigenvalues -- 4.07238 4.08608 4.16602 4.19129 4.31011 Alpha virt. eigenvalues -- 4.52170 23.55595 23.69381 23.74762 23.83624 Alpha virt. eigenvalues -- 23.87851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049293 0.219030 0.009006 -0.018384 0.007216 0.000008 2 C 0.219030 5.192363 0.206454 -0.052701 0.005429 0.000799 3 C 0.009006 0.206454 4.993091 0.202830 -0.001327 0.011343 4 C -0.018384 -0.052701 0.202830 5.266368 0.170595 -0.031092 5 C 0.007216 0.005429 -0.001327 0.170595 5.075361 0.402064 6 H 0.000008 0.000799 0.011343 -0.031092 0.402064 0.490551 7 H -0.000132 0.013162 -0.018397 -0.037961 0.413571 -0.019695 8 H -0.000444 -0.017370 0.000008 -0.017164 0.409207 -0.019627 9 H 0.003325 0.008223 -0.074273 0.422826 -0.013772 -0.002242 10 H -0.007199 -0.016804 0.012835 0.397320 -0.049932 -0.005930 11 H 0.003372 -0.033567 0.360739 -0.017996 0.001006 -0.000113 12 H -0.032919 0.404675 0.006248 -0.025581 -0.002190 0.000010 13 H -0.033197 0.407027 -0.095266 0.018520 0.004882 -0.000029 14 H 0.403572 -0.029271 0.006957 0.001640 -0.000290 -0.000000 15 H 0.421159 -0.035900 -0.027818 0.009864 -0.000161 0.000000 16 H 0.407138 -0.029141 0.020157 -0.022379 0.000914 0.000000 7 8 9 10 11 12 1 C -0.000132 -0.000444 0.003325 -0.007199 0.003372 -0.032919 2 C 0.013162 -0.017370 0.008223 -0.016804 -0.033567 0.404675 3 C -0.018397 0.000008 -0.074273 0.012835 0.360739 0.006248 4 C -0.037961 -0.017164 0.422826 0.397320 -0.017996 -0.025581 5 C 0.413571 0.409207 -0.013772 -0.049932 0.001006 -0.002190 6 H -0.019695 -0.019627 -0.002242 -0.005930 -0.000113 0.000010 7 H 0.513199 -0.025089 0.004673 -0.004459 0.004479 -0.000012 8 H -0.025089 0.499722 -0.004272 0.004604 -0.000224 0.000237 9 H 0.004673 -0.004272 0.492497 -0.023987 0.005454 -0.000201 10 H -0.004459 0.004604 -0.023987 0.462747 -0.003781 0.000520 11 H 0.004479 -0.000224 0.005454 -0.003781 0.483305 0.000087 12 H -0.000012 0.000237 -0.000201 0.000520 0.000087 0.455421 13 H 0.000033 -0.000030 0.008187 -0.002434 0.008400 -0.018154 14 H 0.000001 0.000001 -0.000024 0.000046 -0.000152 -0.003535 15 H -0.000002 0.000001 0.000027 -0.000020 0.004411 -0.003724 16 H 0.000004 0.000001 0.000059 0.000261 -0.000279 0.004003 13 14 15 16 1 C -0.033197 0.403572 0.421159 0.407138 2 C 0.407027 -0.029271 -0.035900 -0.029141 3 C -0.095266 0.006957 -0.027818 0.020157 4 C 0.018520 0.001640 0.009864 -0.022379 5 C 0.004882 -0.000290 -0.000161 0.000914 6 H -0.000029 -0.000000 0.000000 0.000000 7 H 0.000033 0.000001 -0.000002 0.000004 8 H -0.000030 0.000001 0.000001 0.000001 9 H 0.008187 -0.000024 0.000027 0.000059 10 H -0.002434 0.000046 -0.000020 0.000261 11 H 0.008400 -0.000152 0.004411 -0.000279 12 H -0.018154 -0.003535 -0.003724 0.004003 13 H 0.532433 -0.004255 0.006252 -0.005091 14 H -0.004255 0.490490 -0.018647 -0.020542 15 H 0.006252 -0.018647 0.508314 -0.025819 16 H -0.005091 -0.020542 -0.025819 0.515100 Mulliken charges: 1 1 C -0.430845 2 C -0.242407 3 C 0.387414 4 C -0.266706 5 C -0.422572 6 H 0.173954 7 H 0.156623 8 H 0.170440 9 H 0.173501 10 H 0.236214 11 H 0.184861 12 H 0.215117 13 H 0.172722 14 H 0.174009 15 H 0.162063 16 H 0.155612 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060839 2 C 0.145433 3 C 0.572275 4 C 0.143009 5 C 0.078445 Electronic spatial extent (au): = 670.6080 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2434 Y= -0.0383 Z= 0.0832 Tot= 0.2601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4984 YY= -28.4355 ZZ= -28.0133 XY= -0.3497 XZ= -1.5211 YZ= 0.1255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8173 YY= -4.1198 ZZ= -3.6975 XY= -0.3497 XZ= -1.5211 YZ= 0.1255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5937 YYY= 0.4402 ZZZ= -0.1252 XYY= -0.1878 XXY= -1.3221 XXZ= 0.3630 XZZ= -0.3185 YZZ= -1.1207 YYZ= -0.2899 XYZ= 1.3286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.3920 YYYY= -79.2410 ZZZZ= -60.2955 XXXY= -3.2082 XXXZ= -4.1315 YYYX= -0.5211 YYYZ= -1.7753 ZZZX= -3.2921 ZZZY= 3.1183 XXYY= -128.5793 XXZZ= -124.3028 YYZZ= -26.7166 XXYZ= -0.1494 YYXZ= -2.5060 ZZXY= 0.0681 N-N= 1.765586076094D+02 E-N=-7.997938931729D+02 KE= 1.959231853536D+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 0.004005674 0.015543412 0.003963329 2 6 -0.000969878 -0.053349897 -0.007727045 3 6 0.010214522 0.015373071 -0.000901717 4 6 -0.001614704 0.005917748 0.001643178 5 6 0.000338601 -0.000701346 -0.000838897 6 1 0.000072554 -0.000031857 -0.000007733 7 1 0.000070459 0.000117420 0.000193178 8 1 -0.000257247 0.000012550 -0.000179552 9 1 -0.000820080 -0.001205381 -0.000430807 10 1 -0.000574971 -0.000515696 -0.001513833 11 1 0.003161744 -0.000629087 0.000909940 12 1 -0.001332485 0.006584907 0.004004419 13 1 -0.011460624 0.012856827 0.002568810 14 1 -0.000570369 -0.000150920 0.000510593 15 1 0.000084972 0.000147743 -0.003918819 16 1 -0.000348167 0.000030507 0.001724956 ------------------------------------------------------------------- Cartesian Forces: Max 0.053349897 RMS 0.009086868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009820245 RMS 0.003574199 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 --- 0.00230 0.00230 0.01571 0.01571 0.01576 Eigenvalues --- 0.03652 0.03652 0.05426 0.05426 0.05660 Eigenvalues --- 0.05660 0.05751 0.05751 0.10203 0.10203 Eigenvalues --- 0.13481 0.13481 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22006 Eigenvalues --- 0.22032 0.22032 0.27550 0.27550 0.31820 Eigenvalues --- 0.31820 0.34418 0.34792 0.34792 0.34794 Eigenvalues --- 0.34794 0.34896 0.34896 0.35003 0.35003 Eigenvalues --- 0.39699 0.39699 RFO step: Lambda=-1.13864294D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06820968 RMS(Int)= 0.00395429 Iteration 2 RMS(Cart)= 0.00516808 RMS(Int)= 0.00191552 Iteration 3 RMS(Cart)= 0.00001758 RMS(Int)= 0.00191549 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00191549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93133 -0.00228 0.00000 -0.00795 -0.00795 2.92338 R2 2.05670 0.00039 0.00000 0.00109 0.00109 2.05779 R3 2.05845 0.00150 0.00000 0.00417 0.00417 2.06262 R4 2.06014 -0.00086 0.00000 -0.00240 -0.00240 2.05774 R5 2.71964 0.00907 0.00000 0.02221 0.02221 2.74185 R6 2.06010 0.00686 0.00000 0.01909 0.01909 2.07920 R7 2.11174 -0.00713 0.00000 -0.02163 -0.02163 2.09012 R8 2.71964 -0.00370 0.00000 -0.00907 -0.00907 2.71057 R9 2.06630 0.00145 0.00000 0.00408 0.00408 2.07038 R10 2.93133 -0.00065 0.00000 -0.00227 -0.00227 2.92906 R11 2.06010 0.00099 0.00000 0.00275 0.00275 2.06285 R12 2.11174 0.00077 0.00000 0.00235 0.00235 2.11409 R13 2.05670 0.00004 0.00000 0.00012 0.00012 2.05682 R14 2.06014 0.00001 0.00000 0.00002 0.00002 2.06017 R15 2.05845 0.00004 0.00000 0.00010 0.00010 2.05855 A1 1.89579 -0.00152 0.00000 -0.01095 -0.01113 1.88466 A2 1.92166 0.00612 0.00000 0.04015 0.04022 1.96188 A3 1.94884 -0.00316 0.00000 -0.02077 -0.02085 1.92800 A4 1.89508 -0.00148 0.00000 -0.00365 -0.00368 1.89140 A5 1.89574 0.00114 0.00000 -0.00207 -0.00239 1.89334 A6 1.90579 -0.00115 0.00000 -0.00294 -0.00280 1.90299 A7 2.01639 -0.00640 0.00000 -0.02865 -0.03685 1.97955 A8 1.98608 0.00058 0.00000 -0.05083 -0.05811 1.92797 A9 1.84837 0.00614 0.00000 0.09944 0.09664 1.94501 A10 1.96930 -0.00264 0.00000 -0.08012 -0.08670 1.88260 A11 1.75145 0.00982 0.00000 0.14555 0.14320 1.89465 A12 1.86454 -0.00548 0.00000 -0.04331 -0.03780 1.82674 A13 2.21983 -0.00391 0.00000 -0.01684 -0.01684 2.20299 A14 2.03070 0.00493 0.00000 0.02592 0.02592 2.05661 A15 2.03070 -0.00101 0.00000 -0.00878 -0.00879 2.02191 A16 2.01639 0.00090 0.00000 0.00491 0.00488 2.02127 A17 1.96930 -0.00061 0.00000 -0.00055 -0.00063 1.96867 A18 1.75145 -0.00141 0.00000 -0.01492 -0.01492 1.73653 A19 1.98608 0.00051 0.00000 0.00841 0.00837 1.99445 A20 1.84837 0.00070 0.00000 0.00370 0.00372 1.85209 A21 1.86454 -0.00036 0.00000 -0.00555 -0.00560 1.85894 A22 1.89579 0.00005 0.00000 0.00052 0.00052 1.89631 A23 1.94884 0.00041 0.00000 0.00254 0.00254 1.95138 A24 1.92166 -0.00052 0.00000 -0.00341 -0.00341 1.91825 A25 1.89574 -0.00014 0.00000 -0.00013 -0.00014 1.89560 A26 1.89508 0.00019 0.00000 0.00085 0.00085 1.89593 A27 1.90579 0.00001 0.00000 -0.00035 -0.00034 1.90544 D1 2.97273 0.00680 0.00000 0.13486 0.13428 3.10701 D2 -0.99110 -0.00330 0.00000 -0.07112 -0.06921 -1.06031 D3 1.05169 -0.00575 0.00000 -0.08802 -0.08910 0.96258 D4 -1.23744 0.00768 0.00000 0.14733 0.14671 -1.09074 D5 1.08191 -0.00243 0.00000 -0.05866 -0.05678 1.02513 D6 3.12470 -0.00487 0.00000 -0.07555 -0.07667 3.04803 D7 0.88260 0.00832 0.00000 0.15732 0.15653 1.03913 D8 -3.08123 -0.00178 0.00000 -0.04866 -0.04696 -3.12819 D9 -1.03844 -0.00423 0.00000 -0.06556 -0.06685 -1.10529 D10 -2.37328 -0.00718 0.00000 -0.16052 -0.15930 -2.53258 D11 0.69813 -0.00714 0.00000 -0.15548 -0.15422 0.54391 D12 1.58283 0.00132 0.00000 0.03030 0.02663 1.60946 D13 -1.62895 0.00136 0.00000 0.03534 0.03171 -1.59724 D14 -0.39539 0.00335 0.00000 0.03238 0.03477 -0.36062 D15 2.67601 0.00339 0.00000 0.03742 0.03985 2.71586 D16 -2.51985 -0.00029 0.00000 -0.01005 -0.01007 -2.52992 D17 -0.19277 0.00077 0.00000 0.00714 0.00710 -0.18567 D18 1.78545 -0.00064 0.00000 -0.00747 -0.00746 1.77799 D19 0.69193 -0.00054 0.00000 -0.01630 -0.01628 0.67565 D20 3.01901 0.00052 0.00000 0.00089 0.00088 3.01990 D21 -1.28595 -0.00089 0.00000 -0.01372 -0.01368 -1.29963 D22 -2.97273 0.00042 0.00000 0.00863 0.00865 -2.96408 D23 -0.88260 0.00053 0.00000 0.01036 0.01038 -0.87222 D24 1.23744 0.00046 0.00000 0.00928 0.00930 1.24674 D25 0.99110 -0.00014 0.00000 -0.00459 -0.00461 0.98649 D26 3.08123 -0.00002 0.00000 -0.00286 -0.00287 3.07835 D27 -1.08191 -0.00009 0.00000 -0.00394 -0.00396 -1.08587 D28 -1.05169 -0.00042 0.00000 -0.00476 -0.00476 -1.05645 D29 1.03844 -0.00031 0.00000 -0.00303 -0.00303 1.03541 D30 -3.12470 -0.00038 0.00000 -0.00411 -0.00411 -3.12881 Item Value Threshold Converged? Maximum Force 0.009820 0.000450 NO RMS Force 0.003574 0.000300 NO Maximum Displacement 0.248140 0.001800 NO RMS Displacement 0.068520 0.001200 NO Predicted change in Energy=-6.707887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016162 0.036864 0.008253 2 6 0 -0.015174 -0.120563 1.546889 3 6 0 1.298629 -0.060195 2.159642 4 6 0 1.733767 -0.803154 3.306854 5 6 0 2.716545 -0.068318 4.253764 6 1 0 3.108732 -0.785163 4.972777 7 1 0 3.552483 0.370422 3.708570 8 1 0 2.191611 0.717014 4.796307 9 1 0 0.913687 -1.311213 3.817703 10 1 0 2.331419 -1.598790 2.795652 11 1 0 2.059209 0.564702 1.678647 12 1 0 -0.636085 0.665822 2.001474 13 1 0 -0.500077 -1.068409 1.846533 14 1 0 -1.004256 -0.056969 -0.360150 15 1 0 0.406265 1.007647 -0.302800 16 1 0 0.619615 -0.749391 -0.442710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546987 0.000000 3 C 2.506515 1.450927 0.000000 4 C 3.812685 2.573364 1.434374 0.000000 5 C 5.032643 3.846062 2.529011 1.549992 0.000000 6 H 5.906456 4.683716 3.422833 2.160128 1.088420 7 H 5.129247 4.200251 2.768477 2.201450 1.090193 8 H 5.302890 4.016236 2.890238 2.176925 1.089337 9 H 4.139418 2.727091 2.112438 1.091615 2.232765 10 H 3.975597 3.041556 1.959193 1.118728 2.148664 11 H 2.691259 2.188610 1.095598 2.151279 2.732038 12 H 2.189508 1.100263 2.072495 3.078653 4.105106 13 H 2.206220 1.106042 2.085635 2.681969 4.140241 14 H 1.088935 2.149215 3.413597 4.636861 5.927284 15 H 1.091491 2.207219 2.828466 4.250983 5.220858 16 H 1.088908 2.181029 2.776380 3.911963 5.188241 6 7 8 9 10 6 H 0.000000 7 H 1.769325 0.000000 8 H 1.768838 1.776308 0.000000 9 H 2.535577 3.130983 2.589297 0.000000 10 H 2.450731 2.490424 3.063513 1.771230 0.000000 11 H 3.711459 2.527489 3.124185 3.067058 2.449999 12 H 4.995763 4.532718 3.976125 3.099863 3.816446 13 H 4.783004 4.686220 4.374252 2.437867 3.033068 14 H 6.773998 6.123808 6.115690 4.765091 4.843865 15 H 6.192674 5.137687 5.410436 4.755327 4.483317 16 H 5.960242 5.204692 5.662933 4.307348 3.760151 11 12 13 14 15 11 H 0.000000 12 H 2.716441 0.000000 13 H 3.040589 1.746442 0.000000 14 H 3.732022 2.497047 2.479245 0.000000 15 H 2.618121 2.552060 3.122674 1.768125 0.000000 16 H 2.880873 3.090897 2.568290 1.767264 1.775465 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 2.501688 0.321563 0.138907 2 6 0 1.249706 -0.462636 -0.320158 3 6 0 0.002616 0.216951 -0.023310 4 6 0 -1.235082 -0.406372 0.346826 5 6 0 -2.520836 0.282278 -0.177648 6 1 0 -3.381827 -0.168817 0.312113 7 1 0 -2.521866 1.351996 0.032642 8 1 0 -2.611834 0.128819 -1.252276 9 1 0 -1.219712 -1.489644 0.213001 10 1 0 -1.211931 -0.221966 1.450008 11 1 0 0.004719 1.312547 -0.022246 12 1 0 1.285531 -0.643739 -1.404822 13 1 0 1.216719 -1.471814 0.131283 14 1 0 3.379109 -0.280068 -0.093365 15 1 0 2.599670 1.282951 -0.368523 16 1 0 2.472869 0.489027 1.214475 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6871675 1.9849461 1.9316293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5275271124 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= 3.18D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999935 -0.011387 -0.000130 -0.000557 Ang= -1.31 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) = -196.904998239 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.003497045 0.002944024 0.002606954 2 6 0.007734124 -0.018265965 -0.009125083 3 6 -0.002016590 0.002381214 0.000981206 4 6 -0.000433089 0.003877883 0.003035619 5 6 -0.000411339 -0.001682611 -0.000186154 6 1 0.000190853 0.000288944 0.000169484 7 1 -0.000037212 0.000039387 -0.000098201 8 1 -0.000056375 0.000053694 0.000064838 9 1 0.000425989 -0.000629390 -0.000202966 10 1 -0.000257578 -0.000976114 -0.001284898 11 1 -0.002172179 0.000853566 0.000534434 12 1 0.000703231 0.005351779 0.003534400 13 1 -0.000100872 0.006572424 0.001230215 14 1 0.000283767 0.000057114 -0.001765619 15 1 -0.000141473 -0.000421224 0.001079703 16 1 -0.000214211 -0.000444724 -0.000573932 ------------------------------------------------------------------- Cartesian Forces: Max 0.018265965 RMS 0.003660818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005768105 RMS 0.001700828 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= -7.00D-03 DEPred=-6.71D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 5.0454D-01 1.3279D+00 Trust test= 1.04D+00 RLast= 4.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01563 0.01572 0.01598 Eigenvalues --- 0.03167 0.03622 0.05323 0.05422 0.05476 Eigenvalues --- 0.05640 0.05757 0.05831 0.10011 0.10248 Eigenvalues --- 0.13060 0.13547 0.15945 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16770 0.21930 Eigenvalues --- 0.21997 0.23426 0.27508 0.27555 0.31367 Eigenvalues --- 0.31825 0.34429 0.34491 0.34792 0.34793 Eigenvalues --- 0.34810 0.34896 0.34951 0.35003 0.35003 Eigenvalues --- 0.39695 0.40805 RFO step: Lambda=-2.02168802D-03 EMin= 2.29941448D-03 Quartic linear search produced a step of 0.31694. Iteration 1 RMS(Cart)= 0.04368485 RMS(Int)= 0.00232788 Iteration 2 RMS(Cart)= 0.00228212 RMS(Int)= 0.00133251 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00133250 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92338 -0.00119 -0.00252 -0.00415 -0.00667 2.91671 R2 2.05779 0.00033 0.00035 0.00101 0.00136 2.05915 R3 2.06262 -0.00073 0.00132 -0.00351 -0.00219 2.06043 R4 2.05774 0.00044 -0.00076 0.00209 0.00133 2.05907 R5 2.74185 -0.00287 0.00704 -0.01351 -0.00647 2.73538 R6 2.07920 0.00489 0.00605 0.01478 0.02083 2.10002 R7 2.09012 -0.00525 -0.00685 -0.01749 -0.02435 2.06577 R8 2.71057 0.00052 -0.00287 0.00337 0.00050 2.71107 R9 2.07038 -0.00126 0.00129 -0.00551 -0.00422 2.06616 R10 2.92906 -0.00085 -0.00072 -0.00357 -0.00429 2.92477 R11 2.06285 -0.00012 0.00087 -0.00097 -0.00009 2.06276 R12 2.11409 0.00114 0.00074 0.00425 0.00499 2.11908 R13 2.05682 -0.00001 0.00004 -0.00006 -0.00002 2.05680 R14 2.06017 0.00004 0.00001 0.00013 0.00014 2.06030 R15 2.05855 0.00010 0.00003 0.00035 0.00038 2.05893 A1 1.88466 0.00272 -0.00353 0.02622 0.02264 1.90730 A2 1.96188 -0.00186 0.01275 -0.02443 -0.01165 1.95023 A3 1.92800 0.00044 -0.00661 0.00697 0.00029 1.92829 A4 1.89140 -0.00045 -0.00117 -0.00197 -0.00309 1.88832 A5 1.89334 -0.00130 -0.00076 -0.00671 -0.00763 1.88572 A6 1.90299 0.00044 -0.00089 0.00033 -0.00054 1.90245 A7 1.97955 0.00577 -0.01168 0.03852 0.02081 2.00036 A8 1.92797 -0.00086 -0.01842 -0.01229 -0.03375 1.89422 A9 1.94501 0.00060 0.03063 0.02614 0.05262 1.99763 A10 1.88260 -0.00562 -0.02748 -0.06573 -0.09565 1.78694 A11 1.89465 -0.00067 0.04539 0.00647 0.04745 1.94210 A12 1.82674 0.00013 -0.01198 0.00121 -0.00690 1.81984 A13 2.20299 0.00004 -0.00534 0.00384 -0.00170 2.20128 A14 2.05661 -0.00136 0.00821 -0.01526 -0.00726 2.04935 A15 2.02191 0.00135 -0.00279 0.01338 0.01039 2.03229 A16 2.02127 0.00164 0.00155 0.01101 0.01245 2.03372 A17 1.96867 -0.00034 -0.00020 0.00426 0.00388 1.97255 A18 1.73653 -0.00131 -0.00473 -0.01380 -0.01851 1.71802 A19 1.99445 -0.00048 0.00265 0.00048 0.00299 1.99744 A20 1.85209 0.00048 0.00118 0.00181 0.00308 1.85517 A21 1.85894 -0.00021 -0.00177 -0.00830 -0.01009 1.84885 A22 1.89631 0.00061 0.00016 0.00556 0.00572 1.90204 A23 1.95138 -0.00022 0.00080 -0.00257 -0.00177 1.94961 A24 1.91825 -0.00009 -0.00108 -0.00046 -0.00154 1.91671 A25 1.89560 -0.00014 -0.00004 -0.00033 -0.00037 1.89523 A26 1.89593 -0.00021 0.00027 -0.00128 -0.00101 1.89491 A27 1.90544 0.00005 -0.00011 -0.00087 -0.00099 1.90446 D1 3.10701 0.00273 0.04256 0.06362 0.10649 -3.06969 D2 -1.06031 -0.00115 -0.02194 -0.00356 -0.02450 -1.08481 D3 0.96258 -0.00116 -0.02824 0.00617 -0.02321 0.93937 D4 -1.09074 0.00283 0.04650 0.06361 0.11035 -0.98039 D5 1.02513 -0.00105 -0.01800 -0.00358 -0.02064 1.00449 D6 3.04803 -0.00106 -0.02430 0.00615 -0.01935 3.02867 D7 1.03913 0.00242 0.04961 0.05200 0.10182 1.14095 D8 -3.12819 -0.00146 -0.01488 -0.01518 -0.02917 3.12583 D9 -1.10529 -0.00147 -0.02119 -0.00545 -0.02788 -1.13317 D10 -2.53258 -0.00192 -0.05049 -0.02436 -0.07447 -2.60705 D11 0.54391 -0.00134 -0.04888 0.01393 -0.03473 0.50918 D12 1.60946 -0.00058 0.00844 0.01327 0.01959 1.62905 D13 -1.59724 -0.00000 0.01005 0.05156 0.05933 -1.53791 D14 -0.36062 0.00241 0.01102 0.04157 0.05458 -0.30605 D15 2.71586 0.00299 0.01263 0.07986 0.09432 2.81018 D16 -2.52992 0.00000 -0.00319 0.00189 -0.00128 -2.53119 D17 -0.18567 0.00064 0.00225 0.01892 0.02125 -0.16441 D18 1.77799 -0.00041 -0.00237 0.00372 0.00149 1.77948 D19 0.67565 -0.00048 -0.00516 -0.03480 -0.04010 0.63555 D20 3.01990 0.00015 0.00028 -0.01777 -0.01757 3.00233 D21 -1.29963 -0.00090 -0.00434 -0.03297 -0.03734 -1.33697 D22 -2.96408 0.00042 0.00274 0.01360 0.01637 -2.94772 D23 -0.87222 0.00050 0.00329 0.01525 0.01856 -0.85366 D24 1.24674 0.00036 0.00295 0.01210 0.01507 1.26181 D25 0.98649 -0.00031 -0.00146 -0.00548 -0.00697 0.97952 D26 3.07835 -0.00022 -0.00091 -0.00384 -0.00478 3.07358 D27 -1.08587 -0.00037 -0.00125 -0.00698 -0.00826 -1.09413 D28 -1.05645 -0.00009 -0.00151 0.00327 0.00177 -1.05468 D29 1.03541 -0.00001 -0.00096 0.00491 0.00396 1.03937 D30 -3.12881 -0.00015 -0.00130 0.00177 0.00047 -3.12834 Item Value Threshold Converged? Maximum Force 0.005768 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.168623 0.001800 NO RMS Displacement 0.043656 0.001200 NO Predicted change in Energy=-1.482695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000957 0.038071 -0.000391 2 6 0 0.003720 -0.183426 1.527087 3 6 0 1.308559 -0.092460 2.147071 4 6 0 1.741463 -0.804212 3.315057 5 6 0 2.707396 -0.053742 4.263323 6 1 0 3.109176 -0.758158 4.989273 7 1 0 3.538091 0.396230 3.719126 8 1 0 2.167380 0.726379 4.798943 9 1 0 0.928788 -1.328867 3.820836 10 1 0 2.351162 -1.597058 2.807979 11 1 0 2.046349 0.561173 1.673911 12 1 0 -0.546853 0.654445 2.006456 13 1 0 -0.529837 -1.079247 1.855442 14 1 0 -1.026084 0.023796 -0.364161 15 1 0 0.444373 0.996923 -0.270232 16 1 0 0.547892 -0.759544 -0.502315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543456 0.000000 3 C 2.517629 1.447501 0.000000 4 C 3.838098 2.569429 1.434639 0.000000 5 C 5.050989 3.848852 2.537078 1.547720 0.000000 6 H 5.932264 4.686246 3.429794 2.162350 1.088409 7 H 5.145328 4.199145 2.771460 2.198228 1.090266 8 H 5.310439 4.026687 2.905253 2.173944 1.089539 9 H 4.163071 2.725631 2.115281 1.091566 2.232753 10 H 4.010492 3.024817 1.946184 1.121368 2.150989 11 H 2.694541 2.179064 1.093367 2.156523 2.742290 12 H 2.169665 1.111284 2.005042 3.012724 4.023072 13 H 2.230304 1.093158 2.106773 2.713840 4.162839 14 H 1.089653 2.163390 3.430795 4.677773 5.946300 15 H 1.090335 2.194939 2.788715 4.216732 5.174774 16 H 1.089612 2.178648 2.835994 3.999867 5.279480 6 7 8 9 10 6 H 0.000000 7 H 1.769140 0.000000 8 H 1.768349 1.775910 0.000000 9 H 2.538710 3.129660 2.591301 0.000000 10 H 2.456905 2.492426 3.065302 1.766622 0.000000 11 H 3.723152 2.536810 3.131735 3.070908 2.457027 12 H 4.925363 4.436968 3.894896 3.066434 3.756354 13 H 4.813150 4.711517 4.381719 2.460217 3.078247 14 H 6.809631 6.135441 6.111422 4.813046 4.908709 15 H 6.151738 5.083985 5.360829 4.730834 4.454207 16 H 6.059514 5.300723 5.738819 4.377081 3.861509 11 12 13 14 15 11 H 0.000000 12 H 2.616100 0.000000 13 H 3.059520 1.740340 0.000000 14 H 3.725903 2.499441 2.527766 0.000000 15 H 2.556540 2.506617 3.126989 1.765798 0.000000 16 H 2.953917 3.080870 2.612035 1.763550 1.774755 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 2.517429 0.312174 0.127041 2 6 0 1.248397 -0.457072 -0.297310 3 6 0 0.004237 0.213763 0.014632 4 6 0 -1.244894 -0.421117 0.322507 5 6 0 -2.524518 0.293724 -0.174488 6 1 0 -3.392751 -0.173836 0.286157 7 1 0 -2.521423 1.352656 0.084999 8 1 0 -2.608335 0.191597 -1.255987 9 1 0 -1.231390 -1.498124 0.145336 10 1 0 -1.224877 -0.292116 1.436250 11 1 0 0.014604 1.306742 0.041861 12 1 0 1.220370 -0.507261 -1.407106 13 1 0 1.225646 -1.502810 0.020352 14 1 0 3.398370 -0.232067 -0.212206 15 1 0 2.547319 1.312244 -0.306315 16 1 0 2.568563 0.394137 1.212363 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9737415 1.9753400 1.9185004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5099213215 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= 2.97D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.024780 -0.001224 0.000512 Ang= -2.84 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.906953087 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.003638823 -0.000835562 0.001126520 2 6 0.007946599 -0.003041977 -0.007359617 3 6 -0.004445121 -0.000402692 0.001734853 4 6 0.001694935 0.002721441 0.002499076 5 6 -0.001049656 -0.001558799 -0.000644174 6 1 0.000083917 0.000212642 0.000081283 7 1 -0.000001881 0.000084766 -0.000025083 8 1 0.000044213 0.000099835 0.000181243 9 1 0.000070388 -0.000250481 -0.000265364 10 1 -0.000485240 -0.000730965 -0.001040899 11 1 -0.000816310 0.000928827 0.000185619 12 1 0.000714045 0.002885355 0.002488264 13 1 -0.000864239 -0.000148801 0.000752902 14 1 0.000432077 0.000161384 -0.000015782 15 1 0.000277052 0.000060083 0.000438459 16 1 0.000038043 -0.000185056 -0.000137301 ------------------------------------------------------------------- Cartesian Forces: Max 0.007946599 RMS 0.002070353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006214395 RMS 0.001200797 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= -1.95D-03 DEPred=-1.48D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 8.4853D-01 8.6570D-01 Trust test= 1.32D+00 RLast= 2.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.01388 0.01577 0.01584 Eigenvalues --- 0.02450 0.03504 0.05363 0.05408 0.05435 Eigenvalues --- 0.05618 0.05724 0.05732 0.09990 0.10382 Eigenvalues --- 0.13353 0.13662 0.15964 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.16904 0.21538 Eigenvalues --- 0.21880 0.22213 0.27379 0.27556 0.31731 Eigenvalues --- 0.32360 0.34066 0.34527 0.34792 0.34793 Eigenvalues --- 0.34804 0.34896 0.34956 0.35003 0.35086 Eigenvalues --- 0.39699 0.40377 RFO step: Lambda=-6.93318515D-04 EMin= 2.27454219D-03 Quartic linear search produced a step of 0.69447. Iteration 1 RMS(Cart)= 0.05084360 RMS(Int)= 0.00227699 Iteration 2 RMS(Cart)= 0.00241320 RMS(Int)= 0.00109383 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00109383 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91671 -0.00151 -0.00463 -0.00726 -0.01189 2.90482 R2 2.05915 -0.00040 0.00094 -0.00242 -0.00147 2.05767 R3 2.06043 0.00006 -0.00152 0.00160 0.00008 2.06052 R4 2.05907 0.00022 0.00092 0.00027 0.00119 2.06026 R5 2.73538 -0.00319 -0.00450 -0.00875 -0.01325 2.72213 R6 2.10002 0.00290 0.01446 0.00730 0.02176 2.12178 R7 2.06577 0.00077 -0.01691 0.01211 -0.00479 2.06098 R8 2.71107 0.00046 0.00035 0.00087 0.00122 2.71229 R9 2.06616 -0.00008 -0.00293 0.00178 -0.00114 2.06502 R10 2.92477 -0.00139 -0.00298 -0.00697 -0.00996 2.91481 R11 2.06276 -0.00005 -0.00007 0.00004 -0.00002 2.06274 R12 2.11908 0.00072 0.00346 0.00200 0.00547 2.12455 R13 2.05680 -0.00005 -0.00001 -0.00023 -0.00025 2.05655 R14 2.06030 0.00005 0.00010 0.00017 0.00026 2.06057 R15 2.05893 0.00014 0.00026 0.00052 0.00079 2.05972 A1 1.90730 0.00041 0.01572 -0.00508 0.01065 1.91795 A2 1.95023 -0.00079 -0.00809 -0.00079 -0.00887 1.94137 A3 1.92829 0.00014 0.00020 -0.00079 -0.00064 1.92765 A4 1.88832 0.00017 -0.00214 0.00258 0.00050 1.88882 A5 1.88572 -0.00011 -0.00530 0.00420 -0.00115 1.88456 A6 1.90245 0.00021 -0.00038 0.00014 -0.00028 1.90217 A7 2.00036 0.00621 0.01445 0.03383 0.04381 2.04417 A8 1.89422 0.00006 -0.02344 0.00527 -0.01758 1.87664 A9 1.99763 -0.00196 0.03654 -0.01169 0.02001 2.01764 A10 1.78694 -0.00405 -0.06643 -0.03037 -0.09618 1.69076 A11 1.94210 -0.00178 0.03295 -0.00269 0.02497 1.96706 A12 1.81984 0.00081 -0.00479 0.00048 -0.00237 1.81746 A13 2.20128 0.00051 -0.00118 0.00307 0.00163 2.20291 A14 2.04935 -0.00092 -0.00504 -0.00318 -0.00848 2.04087 A15 2.03229 0.00041 0.00721 0.00014 0.00710 2.03940 A16 2.03372 0.00147 0.00865 0.00817 0.01665 2.05037 A17 1.97255 -0.00060 0.00270 -0.00384 -0.00143 1.97112 A18 1.71802 -0.00113 -0.01285 -0.01056 -0.02343 1.69458 A19 1.99744 -0.00036 0.00207 0.00127 0.00314 2.00058 A20 1.85517 0.00060 0.00214 0.00737 0.00969 1.86486 A21 1.84885 -0.00016 -0.00701 -0.00474 -0.01183 1.83702 A22 1.90204 0.00032 0.00398 0.00142 0.00539 1.90743 A23 1.94961 -0.00008 -0.00123 0.00005 -0.00118 1.94843 A24 1.91671 0.00015 -0.00107 0.00168 0.00060 1.91731 A25 1.89523 -0.00010 -0.00026 -0.00043 -0.00069 1.89454 A26 1.89491 -0.00022 -0.00070 -0.00162 -0.00233 1.89259 A27 1.90446 -0.00008 -0.00068 -0.00117 -0.00186 1.90260 D1 -3.06969 0.00116 0.07395 0.05434 0.12909 -2.94060 D2 -1.08481 -0.00029 -0.01701 0.03935 0.02257 -1.06224 D3 0.93937 -0.00040 -0.01612 0.03653 0.01947 0.95885 D4 -0.98039 0.00114 0.07663 0.05371 0.13108 -0.84931 D5 1.00449 -0.00031 -0.01433 0.03873 0.02456 1.02905 D6 3.02867 -0.00042 -0.01344 0.03590 0.02146 3.05013 D7 1.14095 0.00097 0.07071 0.05280 0.12428 1.26523 D8 3.12583 -0.00048 -0.02026 0.03782 0.01776 -3.13960 D9 -1.13317 -0.00060 -0.01936 0.03499 0.01466 -1.11851 D10 -2.60705 0.00001 -0.05172 0.02112 -0.03126 -2.63831 D11 0.50918 0.00018 -0.02412 0.02254 -0.00248 0.50669 D12 1.62905 -0.00052 0.01360 0.01754 0.03080 1.65985 D13 -1.53791 -0.00035 0.04120 0.01896 0.05958 -1.47833 D14 -0.30605 0.00127 0.03790 0.03323 0.07249 -0.23355 D15 2.81018 0.00144 0.06550 0.03464 0.10127 2.91145 D16 -2.53119 -0.00002 -0.00089 -0.01144 -0.01230 -2.54349 D17 -0.16441 0.00037 0.01476 -0.00471 0.01012 -0.15429 D18 1.77948 -0.00059 0.00103 -0.01677 -0.01548 1.76399 D19 0.63555 -0.00017 -0.02785 -0.01280 -0.04086 0.59469 D20 3.00233 0.00022 -0.01220 -0.00608 -0.01844 2.98389 D21 -1.33697 -0.00074 -0.02593 -0.01814 -0.04404 -1.38101 D22 -2.94772 0.00022 0.01137 0.01405 0.02545 -2.92227 D23 -0.85366 0.00026 0.01289 0.01448 0.02740 -0.82626 D24 1.26181 0.00020 0.01047 0.01418 0.02468 1.28649 D25 0.97952 -0.00009 -0.00484 0.00939 0.00450 0.98402 D26 3.07358 -0.00005 -0.00332 0.00982 0.00645 3.08002 D27 -1.09413 -0.00011 -0.00574 0.00952 0.00373 -1.09041 D28 -1.05468 -0.00009 0.00123 0.00970 0.01096 -1.04372 D29 1.03937 -0.00005 0.00275 0.01013 0.01291 1.05228 D30 -3.12834 -0.00010 0.00033 0.00983 0.01019 -3.11815 Item Value Threshold Converged? Maximum Force 0.006214 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.206129 0.001800 NO RMS Displacement 0.050809 0.001200 NO Predicted change in Energy=-6.962606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019990 0.025159 -0.014912 2 6 0 0.035314 -0.221853 1.501267 3 6 0 1.320493 -0.098988 2.140199 4 6 0 1.752063 -0.796287 3.318146 5 6 0 2.694966 -0.048165 4.282721 6 1 0 3.112566 -0.754749 4.997354 7 1 0 3.516015 0.432668 3.750120 8 1 0 2.136736 0.709270 4.832881 9 1 0 0.945586 -1.346720 3.806110 10 1 0 2.370959 -1.577584 2.798042 11 1 0 2.034384 0.593217 1.687056 12 1 0 -0.449643 0.656730 2.004840 13 1 0 -0.532604 -1.081147 1.859787 14 1 0 -1.056244 0.104409 -0.339788 15 1 0 0.493116 0.949026 -0.283455 16 1 0 0.438813 -0.804681 -0.552963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537163 0.000000 3 C 2.541025 1.440491 0.000000 4 C 3.863188 2.564810 1.435283 0.000000 5 C 5.083897 3.852324 2.546009 1.542452 0.000000 6 H 5.961876 4.687865 3.435823 2.161581 1.088279 7 H 5.181201 4.195356 2.773953 2.192819 1.090406 8 H 5.349819 4.047544 2.927468 2.170046 1.089956 9 H 4.173079 2.721437 2.114863 1.091554 2.230187 10 H 4.024690 2.995808 1.929373 1.124262 2.156009 11 H 2.727606 2.166827 1.092761 2.161223 2.754127 12 H 2.159370 1.122799 1.929460 2.946785 3.946414 13 H 2.236332 1.090621 2.115948 2.725374 4.165918 14 H 1.088874 2.165047 3.441015 4.698758 5.955035 15 H 1.090378 2.183065 2.767125 4.195545 5.166478 16 H 1.090244 2.173099 2.920357 4.087809 5.389470 6 7 8 9 10 6 H 0.000000 7 H 1.768707 0.000000 8 H 1.767101 1.775187 0.000000 9 H 2.542695 3.126733 2.588473 0.000000 10 H 2.462522 2.501742 3.070037 1.761019 0.000000 11 H 3.733305 2.545041 3.149628 3.072332 2.461696 12 H 4.861764 4.338507 3.832745 3.033982 3.684715 13 H 4.820594 4.717659 4.378385 2.458403 3.091513 14 H 6.826582 6.143341 6.108803 4.827169 4.941740 15 H 6.136066 5.066977 5.379206 4.711657 4.405187 16 H 6.160964 5.432929 5.846563 4.421780 3.944592 11 12 13 14 15 11 H 0.000000 12 H 2.505077 0.000000 13 H 3.069652 1.745892 0.000000 14 H 3.728138 2.484010 2.553012 0.000000 15 H 2.526860 2.492092 3.125250 1.765522 0.000000 16 H 3.085069 3.076919 2.615617 1.762692 1.775125 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 2.540692 0.289308 0.123863 2 6 0 1.246491 -0.432992 -0.283810 3 6 0 0.002207 0.219327 0.034390 4 6 0 -1.251310 -0.427914 0.298614 5 6 0 -2.535108 0.291790 -0.162955 6 1 0 -3.399627 -0.188952 0.290744 7 1 0 -2.532136 1.343472 0.125039 8 1 0 -2.630205 0.220632 -1.246421 9 1 0 -1.229698 -1.498848 0.088556 10 1 0 -1.216552 -0.345551 1.419316 11 1 0 0.012224 1.311257 0.075798 12 1 0 1.155341 -0.358892 -1.400447 13 1 0 1.222546 -1.505115 -0.085231 14 1 0 3.397381 -0.193241 -0.343980 15 1 0 2.525121 1.333867 -0.188509 16 1 0 2.677775 0.244259 1.204517 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5534283 1.9579514 1.9025998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5235786660 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= 2.88D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999653 -0.026275 -0.001785 0.000331 Ang= -3.02 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) = -196.907838121 A.U. after 10 cycles NFock= 10 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 -0.001374651 -0.000769298 0.000377906 2 6 0.003950906 0.001366658 -0.002928928 3 6 -0.002954495 -0.000668891 -0.000120841 4 6 0.002181375 0.001098952 0.001912045 5 6 -0.001163988 -0.000962885 -0.000832763 6 1 0.000082015 0.000103503 0.000106202 7 1 0.000064424 0.000108797 0.000077911 8 1 0.000094655 0.000071423 0.000145786 9 1 -0.000141642 -0.000139696 -0.000012839 10 1 -0.000627885 -0.000346115 -0.000575814 11 1 0.000033427 0.000520611 0.000110524 12 1 -0.000041922 0.000997043 0.001319748 13 1 -0.000600385 -0.001304313 0.000043854 14 1 0.000000015 0.000031151 0.000520173 15 1 0.000273920 -0.000047383 -0.000465968 16 1 0.000224230 -0.000059558 0.000323003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950906 RMS 0.001092112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871886 RMS 0.000637149 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.85D-04 DEPred=-6.96D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.4270D+00 9.2258D-01 Trust test= 1.27D+00 RLast= 3.08D-01 DXMaxT set to 9.23D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00230 0.01208 0.01581 0.01586 Eigenvalues --- 0.02489 0.03389 0.05322 0.05435 0.05441 Eigenvalues --- 0.05560 0.05681 0.05699 0.10001 0.10601 Eigenvalues --- 0.13738 0.13822 0.15944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16062 0.17395 0.20029 Eigenvalues --- 0.21819 0.22099 0.27239 0.27565 0.31744 Eigenvalues --- 0.32648 0.33813 0.34566 0.34792 0.34793 Eigenvalues --- 0.34813 0.34896 0.34977 0.35004 0.35142 Eigenvalues --- 0.39720 0.40081 RFO step: Lambda=-1.34186489D-04 EMin= 2.18619873D-03 Quartic linear search produced a step of 0.35944. Iteration 1 RMS(Cart)= 0.02670298 RMS(Int)= 0.00059202 Iteration 2 RMS(Cart)= 0.00060484 RMS(Int)= 0.00027237 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00027237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90482 -0.00085 -0.00427 -0.00216 -0.00644 2.89838 R2 2.05767 -0.00015 -0.00053 -0.00005 -0.00058 2.05709 R3 2.06052 0.00020 0.00003 0.00058 0.00060 2.06112 R4 2.06026 -0.00002 0.00043 -0.00025 0.00018 2.06045 R5 2.72213 -0.00183 -0.00476 -0.00323 -0.00799 2.71414 R6 2.12178 0.00139 0.00782 0.00287 0.01069 2.13247 R7 2.06098 0.00135 -0.00172 0.00349 0.00177 2.06275 R8 2.71229 0.00085 0.00044 0.00240 0.00284 2.71513 R9 2.06502 0.00031 -0.00041 0.00103 0.00061 2.06563 R10 2.91481 -0.00121 -0.00358 -0.00393 -0.00751 2.90730 R11 2.06274 0.00017 -0.00001 0.00068 0.00067 2.06341 R12 2.12455 0.00016 0.00197 -0.00000 0.00196 2.12651 R13 2.05655 0.00003 -0.00009 0.00018 0.00010 2.05664 R14 2.06057 0.00006 0.00009 0.00017 0.00027 2.06084 R15 2.05972 0.00007 0.00028 0.00014 0.00042 2.06014 A1 1.91795 -0.00068 0.00383 -0.00530 -0.00148 1.91647 A2 1.94137 0.00078 -0.00319 0.00847 0.00528 1.94665 A3 1.92765 -0.00055 -0.00023 -0.00564 -0.00588 1.92176 A4 1.88882 0.00010 0.00018 0.00201 0.00220 1.89101 A5 1.88456 0.00053 -0.00041 0.00250 0.00207 1.88663 A6 1.90217 -0.00017 -0.00010 -0.00202 -0.00213 1.90004 A7 2.04417 0.00287 0.01575 0.00832 0.02316 2.06733 A8 1.87664 0.00057 -0.00632 0.00767 0.00199 1.87862 A9 2.01764 -0.00161 0.00719 -0.00898 -0.00302 2.01462 A10 1.69076 -0.00145 -0.03457 -0.00135 -0.03551 1.65525 A11 1.96706 -0.00088 0.00897 -0.00364 0.00406 1.97113 A12 1.81746 0.00038 -0.00085 -0.00027 -0.00095 1.81652 A13 2.20291 0.00019 0.00059 0.00014 0.00068 2.20359 A14 2.04087 -0.00011 -0.00305 0.00096 -0.00214 2.03873 A15 2.03940 -0.00008 0.00255 -0.00109 0.00141 2.04081 A16 2.05037 0.00068 0.00598 0.00202 0.00795 2.05833 A17 1.97112 -0.00029 -0.00051 -0.00120 -0.00181 1.96931 A18 1.69458 -0.00070 -0.00842 -0.00401 -0.01247 1.68211 A19 2.00058 -0.00023 0.00113 -0.00062 0.00046 2.00104 A20 1.86486 0.00061 0.00348 0.00571 0.00927 1.87413 A21 1.83702 -0.00016 -0.00425 -0.00229 -0.00660 1.83042 A22 1.90743 0.00018 0.00194 0.00090 0.00284 1.91026 A23 1.94843 0.00011 -0.00042 0.00112 0.00070 1.94913 A24 1.91731 0.00017 0.00022 0.00089 0.00110 1.91841 A25 1.89454 -0.00013 -0.00025 -0.00074 -0.00099 1.89354 A26 1.89259 -0.00018 -0.00084 -0.00119 -0.00203 1.89055 A27 1.90260 -0.00016 -0.00067 -0.00107 -0.00173 1.90086 D1 -2.94060 -0.00002 0.04640 0.01553 0.06210 -2.87849 D2 -1.06224 -0.00002 0.00811 0.02287 0.03098 -1.03126 D3 0.95885 -0.00009 0.00700 0.02256 0.02939 0.98824 D4 -0.84931 0.00016 0.04711 0.01999 0.06727 -0.78204 D5 1.02905 0.00015 0.00883 0.02732 0.03615 1.06519 D6 3.05013 0.00008 0.00771 0.02701 0.03456 3.08469 D7 1.26523 0.00009 0.04467 0.01927 0.06410 1.32933 D8 -3.13960 0.00009 0.00638 0.02661 0.03298 -3.10662 D9 -1.11851 0.00002 0.00527 0.02629 0.03139 -1.08712 D10 -2.63831 0.00052 -0.01124 0.01262 0.00097 -2.63734 D11 0.50669 0.00051 -0.00089 0.01095 0.00960 0.51629 D12 1.65985 -0.00028 0.01107 0.00144 0.01272 1.67257 D13 -1.47833 -0.00029 0.02141 -0.00023 0.02135 -1.45698 D14 -0.23355 0.00023 0.02606 0.00336 0.02968 -0.20387 D15 2.91145 0.00022 0.03640 0.00169 0.03831 2.94976 D16 -2.54349 0.00002 -0.00442 -0.00669 -0.01112 -2.55462 D17 -0.15429 0.00010 0.00364 -0.00678 -0.00315 -0.15744 D18 1.76399 -0.00051 -0.00557 -0.01168 -0.01715 1.74684 D19 0.59469 0.00003 -0.01469 -0.00502 -0.01976 0.57492 D20 2.98389 0.00011 -0.00663 -0.00511 -0.01180 2.97209 D21 -1.38101 -0.00050 -0.01583 -0.01001 -0.02580 -1.40681 D22 -2.92227 0.00007 0.00915 0.00565 0.01480 -2.90747 D23 -0.82626 0.00009 0.00985 0.00603 0.01588 -0.81038 D24 1.28649 0.00008 0.00887 0.00603 0.01490 1.30139 D25 0.98402 0.00001 0.00162 0.00596 0.00756 0.99158 D26 3.08002 0.00003 0.00232 0.00634 0.00864 3.08866 D27 -1.09041 0.00002 0.00134 0.00634 0.00766 -1.08275 D28 -1.04372 -0.00007 0.00394 0.00538 0.00934 -1.03439 D29 1.05228 -0.00005 0.00464 0.00576 0.01042 1.06270 D30 -3.11815 -0.00005 0.00366 0.00576 0.00944 -3.10871 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.107999 0.001800 NO RMS Displacement 0.026730 0.001200 NO Predicted change in Energy=-1.233628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028097 0.017339 -0.022187 2 6 0 0.051295 -0.229144 1.489552 3 6 0 1.324743 -0.091342 2.139312 4 6 0 1.757047 -0.789434 3.318351 5 6 0 2.689817 -0.049493 4.292693 6 1 0 3.117865 -0.761442 4.995803 7 1 0 3.504468 0.451354 3.768488 8 1 0 2.124296 0.692008 4.857368 9 1 0 0.952610 -1.351987 3.796562 10 1 0 2.374427 -1.564678 2.785304 11 1 0 2.027883 0.620998 1.699991 12 1 0 -0.415582 0.659081 2.005780 13 1 0 -0.523356 -1.081668 1.856263 14 1 0 -1.067382 0.140244 -0.321780 15 1 0 0.520835 0.914517 -0.310920 16 1 0 0.381663 -0.836050 -0.563174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533757 0.000000 3 C 2.552267 1.436262 0.000000 4 C 3.872572 2.562815 1.436785 0.000000 5 C 5.099971 3.853787 2.549946 1.538478 0.000000 6 H 5.973591 4.688389 3.438584 2.160198 1.088329 7 H 5.199673 4.192974 2.774876 2.189899 1.090548 8 H 5.375688 4.060547 2.939515 2.167513 1.090181 9 H 4.173689 2.719456 2.115226 1.091911 2.227223 10 H 4.019565 2.976502 1.920901 1.125301 2.160435 11 H 2.749064 2.161927 1.093087 2.163738 2.758589 12 H 2.162089 1.128455 1.899920 2.922560 3.921167 13 H 2.231966 1.091558 2.115734 2.724580 4.162458 14 H 1.088566 2.160743 3.439894 4.700240 5.953646 15 H 1.090698 2.184062 2.767970 4.195626 5.179483 16 H 1.090341 2.165909 2.957604 4.118264 5.433755 6 7 8 9 10 6 H 0.000000 7 H 1.768230 0.000000 8 H 1.766029 1.774386 0.000000 9 H 2.544651 3.124869 2.583809 0.000000 10 H 2.466616 2.511579 3.073865 1.757681 0.000000 11 H 3.736519 2.547108 3.159646 3.073189 2.464787 12 H 4.841835 4.303148 3.818850 3.020471 3.651974 13 H 4.818479 4.714883 4.377512 2.452816 3.081162 14 H 6.826860 6.142385 6.108586 4.823677 4.940322 15 H 6.141230 5.075249 5.415884 4.711144 4.378220 16 H 6.196337 5.492961 5.895253 4.427129 3.964128 11 12 13 14 15 11 H 0.000000 12 H 2.462820 0.000000 13 H 3.071207 1.750480 0.000000 14 H 3.728184 2.472159 2.555955 0.000000 15 H 2.530042 2.511817 3.125984 1.766933 0.000000 16 H 3.155147 3.077425 2.594815 1.763846 1.774115 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 2.551152 0.277071 0.125079 2 6 0 1.245570 -0.417985 -0.280832 3 6 0 0.000991 0.225437 0.035202 4 6 0 -1.253139 -0.428204 0.288702 5 6 0 -2.541122 0.286831 -0.154851 6 1 0 -3.400883 -0.197125 0.304558 7 1 0 -2.539176 1.337749 0.136459 8 1 0 -2.648626 0.220529 -1.237691 9 1 0 -1.226247 -1.497074 0.067202 10 1 0 -1.202734 -0.364408 1.411062 11 1 0 0.007142 1.317736 0.076233 12 1 0 1.130605 -0.304298 -1.397644 13 1 0 1.219437 -1.497270 -0.119714 14 1 0 3.389378 -0.176251 -0.401088 15 1 0 2.529837 1.340794 -0.115049 16 1 0 2.720563 0.160714 1.195875 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8717006 1.9495277 1.8957026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5399068116 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= 2.87D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999939 -0.010970 -0.000879 0.000073 Ang= -1.26 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) = -196.907993431 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 -0.000395481 -0.000305516 0.000104261 2 6 0.000999699 0.001241930 -0.000608705 3 6 -0.000951756 -0.000059295 -0.000286600 4 6 0.001300379 0.000428630 0.000967651 5 6 -0.000671521 -0.000455959 -0.000576389 6 1 0.000060332 0.000048652 0.000077741 7 1 0.000071260 0.000066754 0.000082684 8 1 0.000047442 0.000046571 0.000070257 9 1 -0.000124078 -0.000061185 -0.000013575 10 1 -0.000387228 -0.000240431 -0.000239067 11 1 0.000164114 0.000089096 0.000089751 12 1 -0.000103337 0.000098138 0.000462424 13 1 -0.000217737 -0.000695926 -0.000231564 14 1 -0.000020770 -0.000036044 0.000173907 15 1 0.000069164 -0.000089003 -0.000225860 16 1 0.000159516 -0.000076413 0.000153084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300379 RMS 0.000440203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764328 RMS 0.000239810 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.55D-04 DEPred=-1.23D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.5516D+00 4.9582D-01 Trust test= 1.26D+00 RLast= 1.65D-01 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.01189 0.01580 0.01610 Eigenvalues --- 0.02719 0.03344 0.05295 0.05412 0.05424 Eigenvalues --- 0.05510 0.05676 0.05694 0.09204 0.10724 Eigenvalues --- 0.13500 0.13894 0.15819 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16077 0.16878 0.19235 Eigenvalues --- 0.21795 0.22127 0.27020 0.27561 0.31745 Eigenvalues --- 0.32453 0.33565 0.34525 0.34792 0.34797 Eigenvalues --- 0.34810 0.34896 0.34972 0.35004 0.35087 Eigenvalues --- 0.39664 0.39963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.75056044D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15002 -0.15002 Iteration 1 RMS(Cart)= 0.00615287 RMS(Int)= 0.00002169 Iteration 2 RMS(Cart)= 0.00003014 RMS(Int)= 0.00001120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89838 -0.00027 -0.00097 -0.00080 -0.00176 2.89662 R2 2.05709 -0.00003 -0.00009 -0.00002 -0.00010 2.05699 R3 2.06112 0.00002 0.00009 -0.00005 0.00004 2.06116 R4 2.06045 0.00004 0.00003 0.00017 0.00020 2.06065 R5 2.71414 -0.00037 -0.00120 -0.00055 -0.00175 2.71239 R6 2.13247 0.00033 0.00160 0.00078 0.00238 2.13485 R7 2.06275 0.00058 0.00027 0.00126 0.00153 2.06427 R8 2.71513 0.00047 0.00043 0.00116 0.00159 2.71672 R9 2.06563 0.00013 0.00009 0.00026 0.00035 2.06599 R10 2.90730 -0.00066 -0.00113 -0.00228 -0.00341 2.90390 R11 2.06341 0.00012 0.00010 0.00034 0.00044 2.06385 R12 2.12651 0.00007 0.00029 0.00022 0.00051 2.12703 R13 2.05664 0.00004 0.00001 0.00013 0.00015 2.05679 R14 2.06084 0.00004 0.00004 0.00013 0.00017 2.06101 R15 2.06014 0.00004 0.00006 0.00012 0.00018 2.06033 A1 1.91647 -0.00024 -0.00022 -0.00067 -0.00089 1.91558 A2 1.94665 0.00041 0.00079 0.00255 0.00334 1.94999 A3 1.92176 -0.00034 -0.00088 -0.00256 -0.00345 1.91832 A4 1.89101 0.00002 0.00033 0.00097 0.00129 1.89231 A5 1.88663 0.00023 0.00031 0.00060 0.00091 1.88754 A6 1.90004 -0.00008 -0.00032 -0.00088 -0.00120 1.89884 A7 2.06733 0.00076 0.00347 0.00301 0.00646 2.07379 A8 1.87862 0.00037 0.00030 0.00472 0.00506 1.88368 A9 2.01462 -0.00074 -0.00045 -0.00537 -0.00585 2.00876 A10 1.65525 -0.00032 -0.00533 0.00082 -0.00451 1.65074 A11 1.97113 -0.00012 0.00061 -0.00135 -0.00077 1.97035 A12 1.81652 0.00012 -0.00014 -0.00002 -0.00016 1.81636 A13 2.20359 -0.00004 0.00010 -0.00034 -0.00024 2.20335 A14 2.03873 0.00018 -0.00032 0.00130 0.00098 2.03971 A15 2.04081 -0.00014 0.00021 -0.00092 -0.00071 2.04010 A16 2.05833 0.00020 0.00119 0.00081 0.00200 2.06033 A17 1.96931 -0.00014 -0.00027 -0.00127 -0.00154 1.96776 A18 1.68211 -0.00027 -0.00187 -0.00136 -0.00324 1.67887 A19 2.00104 -0.00004 0.00007 -0.00004 0.00003 2.00107 A20 1.87413 0.00035 0.00139 0.00352 0.00492 1.87905 A21 1.83042 -0.00013 -0.00099 -0.00174 -0.00274 1.82768 A22 1.91026 0.00010 0.00043 0.00066 0.00108 1.91135 A23 1.94913 0.00013 0.00010 0.00096 0.00106 1.95019 A24 1.91841 0.00007 0.00017 0.00030 0.00046 1.91887 A25 1.89354 -0.00011 -0.00015 -0.00060 -0.00075 1.89279 A26 1.89055 -0.00010 -0.00030 -0.00071 -0.00102 1.88954 A27 1.90086 -0.00011 -0.00026 -0.00067 -0.00093 1.89994 D1 -2.87849 -0.00020 0.00932 -0.00529 0.00402 -2.87447 D2 -1.03126 0.00002 0.00465 0.00026 0.00492 -1.02634 D3 0.98824 -0.00001 0.00441 0.00033 0.00474 0.99298 D4 -0.78204 -0.00008 0.01009 -0.00288 0.00721 -0.77483 D5 1.06519 0.00015 0.00542 0.00268 0.00811 1.07330 D6 3.08469 0.00012 0.00518 0.00275 0.00793 3.09262 D7 1.32933 -0.00013 0.00962 -0.00404 0.00556 1.33490 D8 -3.10662 0.00009 0.00495 0.00151 0.00646 -3.10016 D9 -1.08712 0.00006 0.00471 0.00158 0.00628 -1.08084 D10 -2.63734 0.00036 0.00015 0.00688 0.00700 -2.63034 D11 0.51629 0.00029 0.00144 0.00196 0.00337 0.51966 D12 1.67257 -0.00012 0.00191 -0.00018 0.00176 1.67432 D13 -1.45698 -0.00020 0.00320 -0.00510 -0.00188 -1.45886 D14 -0.20387 -0.00008 0.00445 -0.00025 0.00421 -0.19966 D15 2.94976 -0.00015 0.00575 -0.00517 0.00058 2.95034 D16 -2.55462 -0.00003 -0.00167 -0.00736 -0.00903 -2.56364 D17 -0.15744 -0.00003 -0.00047 -0.00802 -0.00850 -0.16595 D18 1.74684 -0.00034 -0.00257 -0.01096 -0.01353 1.73331 D19 0.57492 0.00005 -0.00297 -0.00241 -0.00538 0.56954 D20 2.97209 0.00005 -0.00177 -0.00308 -0.00486 2.96724 D21 -1.40681 -0.00026 -0.00387 -0.00602 -0.00988 -1.41669 D22 -2.90747 -0.00002 0.00222 -0.00057 0.00165 -2.90582 D23 -0.81038 -0.00000 0.00238 -0.00028 0.00210 -0.80828 D24 1.30139 -0.00000 0.00224 -0.00028 0.00195 1.30334 D25 0.99158 0.00002 0.00113 0.00060 0.00173 0.99331 D26 3.08866 0.00003 0.00130 0.00089 0.00219 3.09085 D27 -1.08275 0.00003 0.00115 0.00089 0.00204 -1.08071 D28 -1.03439 -0.00003 0.00140 0.00045 0.00185 -1.03254 D29 1.06270 -0.00001 0.00156 0.00074 0.00231 1.06501 D30 -3.10871 -0.00001 0.00142 0.00073 0.00215 -3.10656 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.020364 0.001800 NO RMS Displacement 0.006149 0.001200 NO Predicted change in Energy=-1.877035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029311 0.015157 -0.024223 2 6 0 0.054602 -0.226488 1.487107 3 6 0 1.324321 -0.084097 2.141116 4 6 0 1.757046 -0.785521 3.319047 5 6 0 2.690927 -0.052221 4.294500 6 1 0 3.119347 -0.767146 4.994478 7 1 0 3.505942 0.450585 3.772555 8 1 0 2.127462 0.687544 4.863676 9 1 0 0.951129 -1.347776 3.795640 10 1 0 2.367903 -1.562343 2.780236 11 1 0 2.026723 0.631774 1.705910 12 1 0 -0.414805 0.659564 2.007517 13 1 0 -0.517658 -1.082482 1.851876 14 1 0 -1.069720 0.137066 -0.320104 15 1 0 0.520526 0.909074 -0.321317 16 1 0 0.378098 -0.842387 -0.560609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532825 0.000000 3 C 2.555556 1.435337 0.000000 4 C 3.874224 2.562584 1.437625 0.000000 5 C 5.104469 3.855131 2.550625 1.536675 0.000000 6 H 5.976070 4.688990 3.439527 2.159461 1.088407 7 H 5.206067 4.194455 2.776139 2.189125 1.090637 8 H 5.384731 4.066130 2.941563 2.166335 1.090279 9 H 4.172553 2.718523 2.115089 1.092142 2.225808 10 H 4.012497 2.967836 1.919048 1.125573 2.162823 11 H 2.756964 2.161886 1.093273 2.164178 2.758590 12 H 2.166064 1.129715 1.896165 2.919815 3.922053 13 H 2.227789 1.092366 2.115022 2.723059 4.162074 14 H 1.088512 2.159232 3.440632 4.699488 5.955910 15 H 1.090721 2.185631 2.774176 4.201533 5.190423 16 H 1.090447 2.162666 2.961361 4.117822 5.435588 6 7 8 9 10 6 H 0.000000 7 H 1.767886 0.000000 8 H 1.765522 1.773951 0.000000 9 H 2.544704 3.124373 2.582051 0.000000 10 H 2.469793 2.516289 3.075796 1.756226 0.000000 11 H 3.737043 2.547929 3.159865 3.072864 2.466725 12 H 4.842280 4.304798 3.823813 3.015389 3.643820 13 H 4.816969 4.714728 4.381847 2.450700 3.068970 14 H 6.827200 6.146937 6.115273 4.819536 4.931262 15 H 6.149899 5.087505 5.432814 4.714671 4.374966 16 H 6.195087 5.498318 5.901172 4.422746 3.954606 11 12 13 14 15 11 H 0.000000 12 H 2.460243 0.000000 13 H 3.071458 1.752007 0.000000 14 H 3.733286 2.473810 2.551385 0.000000 15 H 2.540703 2.522016 3.125202 1.767733 0.000000 16 H 3.166737 3.078932 2.584590 1.764468 1.773461 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 2.553581 0.274292 0.126803 2 6 0 1.245837 -0.413628 -0.280785 3 6 0 0.000272 0.228389 0.029978 4 6 0 -1.253267 -0.427287 0.285899 5 6 0 -2.543333 0.284428 -0.150633 6 1 0 -3.400682 -0.201004 0.311903 7 1 0 -2.543169 1.335467 0.140585 8 1 0 -2.656318 0.218669 -1.233046 9 1 0 -1.224340 -1.495824 0.061921 10 1 0 -1.193989 -0.368679 1.408382 11 1 0 0.003699 1.320978 0.068481 12 1 0 1.128199 -0.302375 -1.398837 13 1 0 1.219808 -1.493355 -0.117158 14 1 0 3.389051 -0.180814 -0.402088 15 1 0 2.538411 1.340021 -0.104850 16 1 0 2.720792 0.149751 1.197131 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9642456 1.9470998 1.8936975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5357650881 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= 2.87D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001108 -0.000168 -0.000042 Ang= -0.13 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) = -196.908017842 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000071250 -0.000126934 0.000033823 2 6 -0.000117720 0.000635643 0.000114526 3 6 0.000050876 -0.000241077 -0.000396048 4 6 0.000520792 0.000430654 0.000511188 5 6 -0.000295824 -0.000239961 -0.000282241 6 1 0.000037761 0.000031576 0.000044206 7 1 0.000032485 0.000023313 0.000035486 8 1 0.000023066 0.000020306 0.000037779 9 1 -0.000067022 -0.000068446 -0.000008417 10 1 -0.000242023 -0.000150281 -0.000154936 11 1 0.000018360 0.000114026 0.000108177 12 1 -0.000068394 -0.000163547 0.000041505 13 1 -0.000008670 -0.000206541 -0.000092444 14 1 0.000007512 -0.000012719 0.000065437 15 1 -0.000004901 -0.000021471 -0.000073867 16 1 0.000042452 -0.000024540 0.000015827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635643 RMS 0.000196863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306179 RMS 0.000088586 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.44D-05 DEPred=-1.88D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.5516D+00 1.0385D-01 Trust test= 1.30D+00 RLast= 3.46D-02 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00230 0.01081 0.01473 0.01632 Eigenvalues --- 0.02533 0.03324 0.05283 0.05309 0.05414 Eigenvalues --- 0.05458 0.05668 0.05704 0.07901 0.10746 Eigenvalues --- 0.13472 0.13953 0.15751 0.15993 0.16000 Eigenvalues --- 0.16009 0.16025 0.16085 0.16829 0.20113 Eigenvalues --- 0.21986 0.22527 0.26655 0.27513 0.31744 Eigenvalues --- 0.32194 0.33978 0.34496 0.34791 0.34805 Eigenvalues --- 0.34809 0.34895 0.34979 0.35001 0.35074 Eigenvalues --- 0.39575 0.40158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.24054641D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88762 -1.00177 0.11416 Iteration 1 RMS(Cart)= 0.00569788 RMS(Int)= 0.00002027 Iteration 2 RMS(Cart)= 0.00002027 RMS(Int)= 0.00001009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89662 -0.00008 -0.00083 0.00022 -0.00061 2.89601 R2 2.05699 -0.00003 -0.00002 -0.00009 -0.00012 2.05687 R3 2.06116 0.00000 -0.00003 0.00003 -0.00000 2.06116 R4 2.06065 0.00003 0.00016 -0.00001 0.00015 2.06079 R5 2.71239 0.00001 -0.00064 0.00051 -0.00013 2.71226 R6 2.13485 -0.00008 0.00089 -0.00104 -0.00015 2.13470 R7 2.06427 0.00014 0.00115 -0.00029 0.00087 2.06514 R8 2.71672 0.00013 0.00109 -0.00033 0.00076 2.71748 R9 2.06599 0.00004 0.00024 0.00001 0.00025 2.06624 R10 2.90390 -0.00031 -0.00217 -0.00003 -0.00220 2.90170 R11 2.06385 0.00008 0.00031 0.00013 0.00044 2.06429 R12 2.12703 0.00005 0.00023 0.00004 0.00027 2.12730 R13 2.05679 0.00002 0.00012 0.00001 0.00013 2.05692 R14 2.06101 0.00002 0.00012 -0.00002 0.00010 2.06111 R15 2.06033 0.00002 0.00012 0.00000 0.00012 2.06045 A1 1.91558 -0.00010 -0.00063 -0.00056 -0.00119 1.91439 A2 1.94999 0.00014 0.00236 -0.00029 0.00207 1.95206 A3 1.91832 -0.00006 -0.00239 0.00117 -0.00121 1.91710 A4 1.89231 -0.00000 0.00090 -0.00050 0.00040 1.89270 A5 1.88754 0.00006 0.00057 -0.00017 0.00040 1.88793 A6 1.89884 -0.00004 -0.00082 0.00033 -0.00048 1.89836 A7 2.07379 -0.00008 0.00309 -0.00265 0.00044 2.07423 A8 1.88368 0.00013 0.00426 -0.00010 0.00412 1.88780 A9 2.00876 -0.00011 -0.00485 0.00117 -0.00365 2.00511 A10 1.65074 0.00008 0.00005 0.00295 0.00296 1.65370 A11 1.97035 0.00005 -0.00115 -0.00038 -0.00151 1.96884 A12 1.81636 -0.00002 -0.00003 -0.00025 -0.00026 1.81610 A13 2.20335 -0.00011 -0.00029 -0.00055 -0.00084 2.20251 A14 2.03971 0.00012 0.00111 0.00013 0.00124 2.04095 A15 2.04010 -0.00001 -0.00079 0.00038 -0.00042 2.03968 A16 2.06033 0.00013 0.00087 0.00050 0.00137 2.06169 A17 1.96776 -0.00008 -0.00116 0.00027 -0.00089 1.96688 A18 1.67887 -0.00018 -0.00146 -0.00112 -0.00258 1.67628 A19 2.00107 -0.00001 -0.00003 0.00040 0.00038 2.00145 A20 1.87905 0.00019 0.00331 0.00018 0.00348 1.88253 A21 1.82768 -0.00009 -0.00168 -0.00073 -0.00241 1.82527 A22 1.91135 0.00007 0.00064 0.00019 0.00083 1.91217 A23 1.95019 0.00005 0.00086 -0.00018 0.00069 1.95088 A24 1.91887 0.00004 0.00029 0.00010 0.00038 1.91926 A25 1.89279 -0.00006 -0.00056 -0.00007 -0.00063 1.89216 A26 1.88954 -0.00006 -0.00067 -0.00008 -0.00075 1.88879 A27 1.89994 -0.00005 -0.00063 0.00004 -0.00059 1.89935 D1 -2.87447 -0.00012 -0.00352 -0.00208 -0.00560 -2.88007 D2 -1.02634 0.00003 0.00083 0.00021 0.00105 -1.02529 D3 0.99298 0.00003 0.00085 0.00052 0.00137 0.99435 D4 -0.77483 -0.00010 -0.00128 -0.00327 -0.00455 -0.77938 D5 1.07330 0.00005 0.00307 -0.00098 0.00210 1.07540 D6 3.09262 0.00005 0.00309 -0.00068 0.00241 3.09504 D7 1.33490 -0.00009 -0.00238 -0.00224 -0.00462 1.33027 D8 -3.10016 0.00006 0.00197 0.00005 0.00203 -3.09813 D9 -1.08084 0.00006 0.00199 0.00035 0.00234 -1.07849 D10 -2.63034 0.00011 0.00610 -0.00287 0.00325 -2.62708 D11 0.51966 0.00013 0.00189 0.00276 0.00468 0.52434 D12 1.67432 -0.00007 0.00011 -0.00376 -0.00367 1.67066 D13 -1.45886 -0.00005 -0.00410 0.00188 -0.00224 -1.46110 D14 -0.19966 -0.00010 0.00035 -0.00478 -0.00443 -0.20409 D15 2.95034 -0.00008 -0.00386 0.00086 -0.00301 2.94733 D16 -2.56364 -0.00003 -0.00674 -0.00080 -0.00754 -2.57118 D17 -0.16595 0.00002 -0.00719 0.00081 -0.00638 -0.17233 D18 1.73331 -0.00019 -0.01005 -0.00048 -0.01053 1.72279 D19 0.56954 -0.00004 -0.00252 -0.00643 -0.00895 0.56059 D20 2.96724 -0.00000 -0.00297 -0.00483 -0.00780 2.95944 D21 -1.41669 -0.00021 -0.00583 -0.00611 -0.01194 -1.42863 D22 -2.90582 0.00001 -0.00023 0.00134 0.00111 -2.90471 D23 -0.80828 0.00002 0.00005 0.00126 0.00132 -0.80696 D24 1.30334 0.00002 0.00003 0.00126 0.00129 1.30464 D25 0.99331 -0.00000 0.00067 -0.00024 0.00044 0.99374 D26 3.09085 0.00000 0.00096 -0.00032 0.00064 3.09149 D27 -1.08071 0.00000 0.00093 -0.00032 0.00061 -1.08010 D28 -1.03254 -0.00002 0.00058 0.00032 0.00089 -1.03165 D29 1.06501 -0.00001 0.00086 0.00024 0.00110 1.06610 D30 -3.10656 -0.00001 0.00083 0.00024 0.00107 -3.10549 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.018182 0.001800 NO RMS Displacement 0.005699 0.001200 NO Predicted change in Energy=-6.069664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027978 0.014507 -0.024777 2 6 0 0.054561 -0.224202 1.486767 3 6 0 1.323148 -0.079641 2.142347 4 6 0 1.755203 -0.782151 3.320365 5 6 0 2.693483 -0.054364 4.293890 6 1 0 3.120661 -0.771168 4.992809 7 1 0 3.509835 0.445816 3.771395 8 1 0 2.134650 0.687346 4.865220 9 1 0 0.947234 -1.341221 3.797760 10 1 0 2.358281 -1.562943 2.778241 11 1 0 2.024864 0.639102 1.710449 12 1 0 -0.421562 0.657104 2.008959 13 1 0 -0.513274 -1.085201 1.848026 14 1 0 -1.068885 0.129130 -0.321590 15 1 0 0.516998 0.910517 -0.324512 16 1 0 0.385313 -0.842327 -0.557945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532501 0.000000 3 C 2.555549 1.435269 0.000000 4 C 3.873548 2.562337 1.438026 0.000000 5 C 5.105093 3.856513 2.550999 1.535511 0.000000 6 H 5.975565 4.689613 3.440116 2.159089 1.088475 7 H 5.207021 4.196114 2.776960 2.188622 1.090693 8 H 5.389039 4.070827 2.942931 2.165636 1.090342 9 H 4.171430 2.717588 2.115015 1.092373 2.225204 10 H 4.004933 2.960957 1.917302 1.125717 2.164570 11 H 2.759581 2.162735 1.093405 2.164373 2.757193 12 H 2.168853 1.129636 1.898578 2.920538 3.928180 13 H 2.225368 1.092824 2.114289 2.721325 4.162711 14 H 1.088451 2.158038 3.440406 4.697844 5.957494 15 H 1.090721 2.186817 2.777712 4.205164 5.195933 16 H 1.090524 2.161556 2.958513 4.113576 5.430362 6 7 8 9 10 6 H 0.000000 7 H 1.767585 0.000000 8 H 1.765151 1.773675 0.000000 9 H 2.544973 3.124280 2.581572 0.000000 10 H 2.472335 2.519434 3.077222 1.754889 0.000000 11 H 3.736780 2.547548 3.157050 3.072432 2.469889 12 H 4.846717 4.313549 3.833192 3.011098 3.639771 13 H 4.815990 4.714740 4.388267 2.449509 3.056038 14 H 6.826835 6.149594 6.121866 4.816193 4.921132 15 H 6.154757 5.094063 5.440581 4.716837 4.374404 16 H 6.188543 5.492280 5.900068 4.420047 3.942338 11 12 13 14 15 11 H 0.000000 12 H 2.464637 0.000000 13 H 3.071530 1.752124 0.000000 14 H 3.736380 2.475731 2.547653 0.000000 15 H 2.547232 2.527885 3.124783 1.767936 0.000000 16 H 3.166760 3.080315 2.579757 1.764733 1.773215 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 2.553353 0.274805 0.128015 2 6 0 1.246398 -0.413361 -0.280466 3 6 0 0.000259 0.229674 0.025536 4 6 0 -1.252993 -0.426494 0.283843 5 6 0 -2.544287 0.283590 -0.147590 6 1 0 -3.400130 -0.202151 0.317561 7 1 0 -2.544619 1.334764 0.143347 8 1 0 -2.661562 0.217978 -1.229620 9 1 0 -1.223344 -1.495128 0.059298 10 1 0 -1.186810 -0.370820 1.406232 11 1 0 0.001433 1.322628 0.056914 12 1 0 1.130780 -0.313585 -1.399731 13 1 0 1.220572 -1.491874 -0.106089 14 1 0 3.389495 -0.186738 -0.394067 15 1 0 2.543144 1.339215 -0.109892 16 1 0 2.714667 0.156426 1.200025 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9897892 1.9468761 1.8932214 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5397715070 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= 2.86D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001174 -0.000031 -0.000066 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.908026604 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.000122084 -0.000052505 -0.000021284 2 6 -0.000389495 0.000051208 0.000159669 3 6 0.000283574 0.000057687 0.000198151 4 6 0.000055629 0.000422741 0.000096977 5 6 -0.000026412 -0.000128739 -0.000088388 6 1 0.000011383 0.000014261 0.000011025 7 1 0.000002339 0.000002819 -0.000000190 8 1 -0.000007621 0.000002314 0.000003038 9 1 -0.000017656 -0.000061917 -0.000040886 10 1 -0.000049805 -0.000184248 -0.000105842 11 1 -0.000018622 -0.000018186 -0.000003493 12 1 0.000039189 -0.000206678 -0.000172953 13 1 0.000050070 0.000049058 0.000012725 14 1 -0.000002276 0.000011421 -0.000053444 15 1 -0.000022153 0.000016384 0.000040315 16 1 -0.000030227 0.000024381 -0.000035420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422741 RMS 0.000118962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257891 RMS 0.000072495 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -8.76D-06 DEPred=-6.07D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.5516D+00 8.2991D-02 Trust test= 1.44D+00 RLast= 2.77D-02 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00229 0.00723 0.01255 0.01728 Eigenvalues --- 0.02335 0.03252 0.05274 0.05316 0.05410 Eigenvalues --- 0.05451 0.05661 0.05760 0.08201 0.10682 Eigenvalues --- 0.13888 0.14123 0.15834 0.15986 0.16001 Eigenvalues --- 0.16007 0.16038 0.16099 0.17834 0.20207 Eigenvalues --- 0.22101 0.22502 0.26435 0.27533 0.31792 Eigenvalues --- 0.32200 0.34368 0.34756 0.34792 0.34809 Eigenvalues --- 0.34886 0.34898 0.34991 0.35006 0.35533 Eigenvalues --- 0.39770 0.42132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.93372478D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23291 0.27596 -0.60140 0.09253 Iteration 1 RMS(Cart)= 0.00460223 RMS(Int)= 0.00001349 Iteration 2 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89601 0.00007 -0.00044 0.00045 0.00000 2.89601 R2 2.05687 0.00002 -0.00003 0.00003 0.00000 2.05687 R3 2.06116 -0.00001 -0.00003 0.00002 -0.00002 2.06115 R4 2.06079 -0.00001 0.00012 -0.00010 0.00002 2.06081 R5 2.71226 0.00025 -0.00018 0.00064 0.00046 2.71273 R6 2.13470 -0.00026 0.00019 -0.00093 -0.00075 2.13396 R7 2.06514 -0.00006 0.00081 -0.00049 0.00032 2.06546 R8 2.71748 -0.00014 0.00072 -0.00067 0.00005 2.71753 R9 2.06624 -0.00002 0.00018 -0.00011 0.00007 2.06630 R10 2.90170 -0.00011 -0.00155 0.00042 -0.00113 2.90056 R11 2.06429 0.00003 0.00026 -0.00003 0.00023 2.06452 R12 2.12730 0.00015 0.00014 0.00028 0.00042 2.12772 R13 2.05692 0.00000 0.00010 -0.00004 0.00006 2.05698 R14 2.06111 0.00000 0.00009 -0.00004 0.00005 2.06116 R15 2.06045 0.00001 0.00008 -0.00002 0.00006 2.06051 A1 1.91439 0.00007 -0.00059 0.00030 -0.00029 1.91410 A2 1.95206 -0.00008 0.00169 -0.00117 0.00052 1.95259 A3 1.91710 0.00007 -0.00149 0.00137 -0.00012 1.91699 A4 1.89270 -0.00002 0.00055 -0.00059 -0.00004 1.89266 A5 1.88793 -0.00006 0.00036 -0.00032 0.00004 1.88798 A6 1.89836 0.00001 -0.00053 0.00040 -0.00013 1.89823 A7 2.07423 -0.00021 0.00125 -0.00190 -0.00066 2.07356 A8 1.88780 -0.00004 0.00335 -0.00157 0.00174 1.88954 A9 2.00511 0.00012 -0.00355 0.00209 -0.00144 2.00367 A10 1.65370 0.00013 0.00168 0.00105 0.00270 1.65640 A11 1.96884 0.00004 -0.00112 0.00017 -0.00094 1.96790 A12 1.81610 -0.00003 -0.00005 -0.00006 -0.00009 1.81601 A13 2.20251 -0.00005 -0.00038 -0.00010 -0.00047 2.20204 A14 2.04095 0.00001 0.00099 -0.00039 0.00060 2.04155 A15 2.03968 0.00004 -0.00059 0.00049 -0.00010 2.03958 A16 2.06169 0.00010 0.00060 0.00028 0.00088 2.06257 A17 1.96688 -0.00007 -0.00082 0.00035 -0.00047 1.96640 A18 1.67628 -0.00007 -0.00110 -0.00024 -0.00134 1.67495 A19 2.00145 0.00003 0.00006 0.00042 0.00048 2.00193 A20 1.88253 0.00005 0.00246 -0.00087 0.00158 1.88412 A21 1.82527 -0.00006 -0.00135 -0.00032 -0.00167 1.82360 A22 1.91217 0.00003 0.00048 -0.00002 0.00046 1.91263 A23 1.95088 -0.00000 0.00064 -0.00035 0.00029 1.95117 A24 1.91926 -0.00001 0.00022 -0.00014 0.00008 1.91934 A25 1.89216 -0.00001 -0.00044 0.00016 -0.00027 1.89188 A26 1.88879 -0.00001 -0.00050 0.00018 -0.00033 1.88846 A27 1.89935 0.00000 -0.00045 0.00019 -0.00025 1.89909 D1 -2.88007 -0.00001 -0.00500 0.00068 -0.00433 -2.88440 D2 -1.02529 0.00002 -0.00012 -0.00002 -0.00013 -1.02541 D3 0.99435 0.00003 0.00001 0.00008 0.00008 0.99443 D4 -0.77938 -0.00004 -0.00361 -0.00061 -0.00423 -0.78361 D5 1.07540 -0.00000 0.00127 -0.00131 -0.00003 1.07537 D6 3.09504 0.00000 0.00140 -0.00122 0.00018 3.09521 D7 1.33027 -0.00003 -0.00418 0.00005 -0.00413 1.32615 D8 -3.09813 0.00000 0.00071 -0.00065 0.00007 -3.09806 D9 -1.07849 0.00001 0.00084 -0.00055 0.00028 -1.07821 D10 -2.62708 0.00002 0.00423 -0.00087 0.00338 -2.62371 D11 0.52434 -0.00004 0.00192 -0.00117 0.00076 0.52510 D12 1.67066 0.00005 -0.00114 0.00096 -0.00019 1.67047 D13 -1.46110 -0.00001 -0.00345 0.00066 -0.00281 -1.46391 D14 -0.20409 0.00001 -0.00163 0.00050 -0.00114 -0.20524 D15 2.94733 -0.00005 -0.00395 0.00020 -0.00376 2.94357 D16 -2.57118 -0.00009 -0.00532 -0.00183 -0.00715 -2.57833 D17 -0.17233 -0.00002 -0.00552 -0.00037 -0.00589 -0.17821 D18 1.72279 -0.00014 -0.00775 -0.00075 -0.00850 1.71429 D19 0.56059 -0.00003 -0.00300 -0.00153 -0.00453 0.55606 D20 2.95944 0.00004 -0.00320 -0.00007 -0.00327 2.95617 D21 -1.42863 -0.00008 -0.00542 -0.00045 -0.00588 -1.43451 D22 -2.90471 0.00001 -0.00027 0.00104 0.00077 -2.90394 D23 -0.80696 0.00002 -0.00009 0.00101 0.00092 -0.80605 D24 1.30464 0.00001 -0.00009 0.00093 0.00084 1.30548 D25 0.99374 -0.00002 0.00028 -0.00042 -0.00013 0.99361 D26 3.09149 -0.00001 0.00046 -0.00045 0.00002 3.09151 D27 -1.08010 -0.00002 0.00047 -0.00053 -0.00006 -1.08015 D28 -1.03165 0.00000 0.00028 0.00032 0.00060 -1.03104 D29 1.06610 0.00001 0.00047 0.00029 0.00075 1.06685 D30 -3.10549 0.00000 0.00047 0.00020 0.00068 -3.10481 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.013893 0.001800 NO RMS Displacement 0.004603 0.001200 NO Predicted change in Energy=-2.622124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026410 0.013847 -0.024982 2 6 0 0.053401 -0.222864 1.487024 3 6 0 1.321171 -0.075920 2.144192 4 6 0 1.753368 -0.779487 3.321562 5 6 0 2.695906 -0.055943 4.293189 6 1 0 3.122464 -0.774402 4.990834 7 1 0 3.512840 0.442115 3.769525 8 1 0 2.140908 0.687198 4.866453 9 1 0 0.944378 -1.336507 3.799902 10 1 0 2.351102 -1.562958 2.776929 11 1 0 2.022814 0.643435 1.713100 12 1 0 -0.428086 0.655379 2.008603 13 1 0 -0.511306 -1.086978 1.846260 14 1 0 -1.067213 0.122606 -0.324354 15 1 0 0.514532 0.912269 -0.324771 16 1 0 0.392665 -0.841488 -0.556062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532502 0.000000 3 C 2.555258 1.435514 0.000000 4 C 3.872511 2.562273 1.438054 0.000000 5 C 5.105141 3.858141 2.551173 1.534911 0.000000 6 H 5.974542 4.690419 3.440336 2.158917 1.088505 7 H 5.206533 4.197586 2.777316 2.188316 1.090719 8 H 5.392291 4.075100 2.943642 2.165189 1.090374 9 H 4.170805 2.717249 2.114812 1.092495 2.225090 10 H 3.998697 2.956203 1.916350 1.125938 2.165416 11 H 2.759824 2.163370 1.093441 2.164360 2.756635 12 H 2.169879 1.129242 1.900811 2.922575 3.935053 13 H 2.224519 1.092995 2.113995 2.720260 4.163737 14 H 1.088451 2.157827 3.440568 4.697036 5.959417 15 H 1.090713 2.187183 2.779022 4.206245 5.198210 16 H 1.090535 2.161480 2.956279 4.109905 5.425609 6 7 8 9 10 6 H 0.000000 7 H 1.767456 0.000000 8 H 1.764992 1.773560 0.000000 9 H 2.545259 3.124327 2.581588 0.000000 10 H 2.473499 2.520953 3.077904 1.754031 0.000000 11 H 3.736714 2.547468 3.155867 3.072122 2.471371 12 H 4.852256 4.321716 3.842922 3.009986 3.638026 13 H 4.815635 4.714958 4.393576 2.449081 3.047307 14 H 6.827097 6.151327 6.128237 4.815080 4.913651 15 H 6.156446 5.096485 5.444682 4.717488 4.372675 16 H 6.182585 5.485785 5.898890 4.418580 3.932534 11 12 13 14 15 11 H 0.000000 12 H 2.468679 0.000000 13 H 3.071453 1.751882 0.000000 14 H 3.737747 2.476898 2.546309 0.000000 15 H 2.549531 2.529656 3.124533 1.767904 0.000000 16 H 3.164092 3.080869 2.578484 1.764769 1.773136 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 2.552701 0.275948 0.129215 2 6 0 1.247113 -0.414411 -0.279937 3 6 0 0.000156 0.230065 0.020814 4 6 0 -1.252626 -0.425693 0.282577 5 6 0 -2.545048 0.283187 -0.145309 6 1 0 -3.399541 -0.201982 0.322983 7 1 0 -2.545004 1.334796 0.144148 8 1 0 -2.665940 0.216252 -1.226891 9 1 0 -1.222926 -1.494755 0.059486 10 1 0 -1.181572 -0.370128 1.404897 11 1 0 0.000598 1.323183 0.047383 12 1 0 1.134888 -0.323941 -1.399940 13 1 0 1.221160 -1.491645 -0.096823 14 1 0 3.390662 -0.190304 -0.385718 15 1 0 2.544811 1.338597 -0.116490 16 1 0 2.709089 0.165350 1.202797 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9966528 1.9469121 1.8929481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5401149448 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= 2.85D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001564 0.000005 -0.000069 Ang= 0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.908029616 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000122574 -0.000000060 -0.000036350 2 6 -0.000380230 -0.000168721 0.000182312 3 6 0.000395477 -0.000062093 0.000208996 4 6 -0.000143983 0.000410081 -0.000011241 5 6 0.000073774 -0.000081290 0.000014502 6 1 -0.000001016 0.000009521 -0.000001538 7 1 -0.000013884 -0.000005880 -0.000017144 8 1 -0.000011778 -0.000005101 -0.000004933 9 1 0.000005940 -0.000052744 -0.000029395 10 1 0.000002360 -0.000137530 -0.000102907 11 1 -0.000074108 0.000014657 -0.000000980 12 1 0.000033057 -0.000143305 -0.000225974 13 1 0.000060526 0.000140173 0.000067317 14 1 -0.000002269 0.000017889 -0.000067664 15 1 -0.000020423 0.000031595 0.000068665 16 1 -0.000046017 0.000032809 -0.000043667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410081 RMS 0.000127820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244631 RMS 0.000079910 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.01D-06 DEPred=-2.62D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.5516D+00 5.5511D-02 Trust test= 1.15D+00 RLast= 1.85D-02 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00227 0.00515 0.01351 0.01778 Eigenvalues --- 0.02424 0.03248 0.05277 0.05374 0.05419 Eigenvalues --- 0.05453 0.05659 0.05765 0.08273 0.10675 Eigenvalues --- 0.13854 0.14487 0.15842 0.15979 0.16001 Eigenvalues --- 0.16004 0.16032 0.16144 0.18283 0.19778 Eigenvalues --- 0.21756 0.22375 0.26613 0.27453 0.31804 Eigenvalues --- 0.32378 0.34056 0.34700 0.34786 0.34796 Eigenvalues --- 0.34821 0.34893 0.34979 0.35010 0.35219 Eigenvalues --- 0.39868 0.41382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.74503545D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16807 -1.07607 -0.11360 0.02038 0.00122 Iteration 1 RMS(Cart)= 0.00638947 RMS(Int)= 0.00001860 Iteration 2 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89601 0.00009 -0.00001 0.00033 0.00032 2.89633 R2 2.05687 0.00002 -0.00001 0.00006 0.00005 2.05693 R3 2.06115 -0.00000 -0.00002 0.00002 -0.00000 2.06114 R4 2.06081 -0.00002 0.00003 -0.00008 -0.00004 2.06077 R5 2.71273 0.00024 0.00058 0.00044 0.00102 2.71375 R6 2.13396 -0.00023 -0.00095 -0.00042 -0.00137 2.13259 R7 2.06546 -0.00012 0.00042 -0.00035 0.00007 2.06553 R8 2.71753 -0.00022 0.00009 -0.00056 -0.00047 2.71706 R9 2.06630 -0.00004 0.00010 -0.00010 -0.00001 2.06630 R10 2.90056 -0.00002 -0.00144 0.00034 -0.00111 2.89945 R11 2.06452 0.00001 0.00030 -0.00004 0.00026 2.06478 R12 2.12772 0.00015 0.00050 0.00028 0.00078 2.12850 R13 2.05698 -0.00001 0.00008 -0.00004 0.00003 2.05701 R14 2.06116 -0.00000 0.00006 -0.00003 0.00003 2.06119 R15 2.06051 0.00000 0.00008 -0.00002 0.00005 2.06056 A1 1.91410 0.00009 -0.00043 0.00046 0.00003 1.91413 A2 1.95259 -0.00013 0.00073 -0.00095 -0.00022 1.95236 A3 1.91699 0.00010 -0.00017 0.00072 0.00055 1.91754 A4 1.89266 -0.00001 -0.00004 -0.00030 -0.00034 1.89232 A5 1.88798 -0.00007 0.00006 -0.00017 -0.00011 1.88787 A6 1.89823 0.00002 -0.00017 0.00024 0.00008 1.89831 A7 2.07356 -0.00024 -0.00090 -0.00099 -0.00190 2.07166 A8 1.88954 -0.00011 0.00230 -0.00171 0.00059 1.89013 A9 2.00367 0.00020 -0.00189 0.00154 -0.00036 2.00331 A10 1.65640 0.00016 0.00357 0.00048 0.00404 1.66044 A11 1.96790 0.00003 -0.00123 0.00030 -0.00094 1.96697 A12 1.81601 -0.00003 -0.00012 0.00002 -0.00010 1.81591 A13 2.20204 -0.00002 -0.00063 0.00008 -0.00055 2.20149 A14 2.04155 -0.00004 0.00079 -0.00048 0.00031 2.04186 A15 2.03958 0.00007 -0.00015 0.00039 0.00024 2.03982 A16 2.06257 0.00011 0.00110 0.00040 0.00150 2.06407 A17 1.96640 -0.00006 -0.00060 0.00034 -0.00026 1.96614 A18 1.67495 -0.00007 -0.00171 -0.00053 -0.00224 1.67270 A19 2.00193 0.00001 0.00059 0.00025 0.00084 2.00276 A20 1.88412 0.00001 0.00205 -0.00067 0.00138 1.88550 A21 1.82360 -0.00003 -0.00210 -0.00015 -0.00225 1.82135 A22 1.91263 0.00002 0.00058 -0.00003 0.00055 1.91318 A23 1.95117 -0.00003 0.00038 -0.00030 0.00008 1.95124 A24 1.91934 -0.00002 0.00012 -0.00012 -0.00000 1.91933 A25 1.89188 0.00001 -0.00036 0.00019 -0.00017 1.89172 A26 1.88846 0.00000 -0.00043 0.00014 -0.00029 1.88818 A27 1.89909 0.00002 -0.00033 0.00014 -0.00019 1.89890 D1 -2.88440 0.00002 -0.00573 0.00051 -0.00522 -2.88962 D2 -1.02541 0.00002 -0.00020 -0.00055 -0.00074 -1.02616 D3 0.99443 0.00002 0.00008 -0.00077 -0.00068 0.99375 D4 -0.78361 -0.00002 -0.00560 -0.00017 -0.00577 -0.78939 D5 1.07537 -0.00002 -0.00006 -0.00123 -0.00129 1.07407 D6 3.09521 -0.00002 0.00022 -0.00145 -0.00123 3.09398 D7 1.32615 -0.00001 -0.00545 -0.00000 -0.00544 1.32070 D8 -3.09806 -0.00001 0.00009 -0.00106 -0.00097 -3.09902 D9 -1.07821 -0.00001 0.00037 -0.00127 -0.00091 -1.07912 D10 -2.62371 -0.00004 0.00409 -0.00039 0.00370 -2.62000 D11 0.52510 -0.00007 0.00124 -0.00037 0.00087 0.52597 D12 1.67047 0.00007 -0.00061 0.00168 0.00106 1.67153 D13 -1.46391 0.00005 -0.00347 0.00170 -0.00177 -1.46568 D14 -0.20524 0.00003 -0.00187 0.00136 -0.00051 -0.20574 D15 2.94357 0.00001 -0.00473 0.00139 -0.00334 2.94023 D16 -2.57833 -0.00007 -0.00883 -0.00122 -0.01005 -2.58838 D17 -0.17821 0.00000 -0.00728 0.00010 -0.00718 -0.18539 D18 1.71429 -0.00008 -0.01058 -0.00023 -0.01080 1.70349 D19 0.55606 -0.00005 -0.00598 -0.00124 -0.00722 0.54884 D20 2.95617 0.00003 -0.00442 0.00007 -0.00435 2.95182 D21 -1.43451 -0.00006 -0.00772 -0.00025 -0.00797 -1.44248 D22 -2.90394 0.00003 0.00095 0.00113 0.00208 -2.90186 D23 -0.80605 0.00003 0.00113 0.00116 0.00228 -0.80376 D24 1.30548 0.00002 0.00104 0.00105 0.00209 1.30757 D25 0.99361 -0.00003 -0.00016 -0.00025 -0.00042 0.99319 D26 3.09151 -0.00002 0.00002 -0.00023 -0.00021 3.09130 D27 -1.08015 -0.00003 -0.00007 -0.00034 -0.00040 -1.08056 D28 -1.03104 0.00000 0.00073 0.00023 0.00097 -1.03008 D29 1.06685 0.00000 0.00091 0.00026 0.00118 1.06803 D30 -3.10481 -0.00000 0.00083 0.00015 0.00098 -3.10383 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.020149 0.001800 NO RMS Displacement 0.006390 0.001200 NO Predicted change in Energy=-2.370091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023814 0.012771 -0.025102 2 6 0 0.051126 -0.221950 1.487633 3 6 0 1.318025 -0.071529 2.146864 4 6 0 1.750501 -0.775750 3.323438 5 6 0 2.699480 -0.057921 4.292104 6 1 0 3.125762 -0.778734 4.987513 7 1 0 3.516586 0.437405 3.766088 8 1 0 2.149895 0.686934 4.868405 9 1 0 0.940663 -1.330469 3.803328 10 1 0 2.341433 -1.562545 2.775329 11 1 0 2.018934 0.648957 1.716477 12 1 0 -0.437314 0.653092 2.006555 13 1 0 -0.509992 -1.089197 1.845055 14 1 0 -1.064050 0.114267 -0.329065 15 1 0 0.511969 0.914844 -0.323180 16 1 0 0.403327 -0.839870 -0.554039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532670 0.000000 3 C 2.554423 1.436052 0.000000 4 C 3.870747 2.562177 1.437808 0.000000 5 C 5.104860 3.860796 2.551599 1.534325 0.000000 6 H 5.972656 4.691754 3.440543 2.158818 1.088523 7 H 5.204601 4.199467 2.777511 2.187862 1.090735 8 H 5.396844 4.081730 2.945175 2.164690 1.090402 9 H 4.170298 2.717082 2.114522 1.092632 2.225246 10 H 3.989791 2.949723 1.914540 1.126353 2.166263 11 H 2.758741 2.164051 1.093438 2.164295 2.756206 12 H 2.169936 1.128518 1.904199 2.926142 3.945725 13 H 2.224453 1.093033 2.113855 2.719135 4.165608 14 H 1.088478 2.158020 3.440788 4.696234 5.962299 15 H 1.090711 2.187172 2.779168 4.205936 5.199261 16 H 1.090514 2.162012 2.953286 4.105340 5.419304 6 7 8 9 10 6 H 0.000000 7 H 1.767376 0.000000 8 H 1.764847 1.773474 0.000000 9 H 2.545852 3.124443 2.581965 0.000000 10 H 2.474528 2.522378 3.078605 1.752941 0.000000 11 H 3.736716 2.547277 3.154876 3.071766 2.473038 12 H 4.861249 4.333105 3.858106 3.010270 3.636138 13 H 4.815613 4.715316 4.401168 2.448968 3.036460 14 H 6.827735 6.152798 6.137677 4.814853 4.903700 15 H 6.156588 5.096840 5.448605 4.717338 4.368655 16 H 6.174478 5.476067 5.897841 4.417699 3.919592 11 12 13 14 15 11 H 0.000000 12 H 2.473320 0.000000 13 H 3.071348 1.751267 0.000000 14 H 3.738305 2.477550 2.545998 0.000000 15 H 2.549870 2.529291 3.124392 1.767709 0.000000 16 H 3.159436 3.080950 2.579141 1.764705 1.773166 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 2.551424 0.278119 0.130853 2 6 0 1.248264 -0.416886 -0.278803 3 6 0 0.000113 0.229967 0.014365 4 6 0 -1.252056 -0.424559 0.280748 5 6 0 -2.546119 0.282950 -0.142316 6 1 0 -3.398639 -0.200661 0.331195 7 1 0 -2.544645 1.335363 0.144264 8 1 0 -2.672408 0.213263 -1.223135 9 1 0 -1.222765 -1.494448 0.060920 10 1 0 -1.174546 -0.367813 1.402997 11 1 0 0.000182 1.323242 0.033228 12 1 0 1.141990 -0.338301 -1.399554 13 1 0 1.221873 -1.492208 -0.084619 14 1 0 3.392594 -0.193583 -0.373840 15 1 0 2.544970 1.337888 -0.127016 16 1 0 2.701638 0.179716 1.206480 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9971537 1.9471612 1.8926370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5407782980 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= 2.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002472 0.000016 -0.000106 Ang= 0.28 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) = -196.908032953 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000066979 0.000028803 -0.000059819 2 6 -0.000203714 -0.000267292 0.000143600 3 6 0.000299669 -0.000130898 0.000185923 4 6 -0.000226569 0.000306537 -0.000062070 5 6 0.000114607 -0.000041658 0.000070045 6 1 -0.000011566 0.000002518 -0.000010825 7 1 -0.000021590 -0.000006923 -0.000022367 8 1 -0.000012711 -0.000008201 -0.000008932 9 1 0.000023256 -0.000030825 -0.000011794 10 1 0.000041718 -0.000077454 -0.000094548 11 1 -0.000089758 0.000038421 -0.000002368 12 1 0.000022825 -0.000022096 -0.000190154 13 1 0.000042733 0.000139353 0.000077229 14 1 -0.000000173 0.000013731 -0.000041079 15 1 -0.000007689 0.000029501 0.000062777 16 1 -0.000038016 0.000026484 -0.000035619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306537 RMS 0.000107709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213518 RMS 0.000063921 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 3 4 5 6 7 8 9 DE= -3.34D-06 DEPred=-2.37D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.5516D+00 7.2903D-02 Trust test= 1.41D+00 RLast= 2.43D-02 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00223 0.00395 0.01571 0.01762 Eigenvalues --- 0.02399 0.03233 0.05289 0.05383 0.05407 Eigenvalues --- 0.05460 0.05656 0.05723 0.08456 0.10203 Eigenvalues --- 0.13578 0.14104 0.15837 0.15952 0.16001 Eigenvalues --- 0.16004 0.16025 0.16304 0.16785 0.19247 Eigenvalues --- 0.20914 0.22387 0.26723 0.27377 0.31639 Eigenvalues --- 0.32447 0.33213 0.34531 0.34778 0.34793 Eigenvalues --- 0.34812 0.34894 0.34977 0.35010 0.35089 Eigenvalues --- 0.39613 0.40302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.65820924D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.94176 -1.15984 0.35731 -0.13924 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00597456 RMS(Int)= 0.00001484 Iteration 2 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89633 0.00009 0.00021 0.00022 0.00044 2.89676 R2 2.05693 0.00001 0.00003 0.00001 0.00004 2.05697 R3 2.06114 0.00000 -0.00000 0.00001 0.00001 2.06116 R4 2.06077 -0.00002 -0.00002 -0.00003 -0.00005 2.06072 R5 2.71375 0.00013 0.00084 0.00012 0.00095 2.71470 R6 2.13259 -0.00011 -0.00115 -0.00002 -0.00117 2.13142 R7 2.06553 -0.00011 0.00012 -0.00029 -0.00017 2.06536 R8 2.71706 -0.00021 -0.00035 -0.00045 -0.00079 2.71627 R9 2.06630 -0.00003 0.00001 -0.00007 -0.00006 2.06624 R10 2.89945 0.00003 -0.00110 0.00015 -0.00096 2.89850 R11 2.06478 -0.00001 0.00025 -0.00005 0.00021 2.06498 R12 2.12850 0.00012 0.00068 0.00032 0.00101 2.12951 R13 2.05701 -0.00001 0.00004 -0.00004 -0.00000 2.05701 R14 2.06119 -0.00001 0.00003 -0.00002 0.00001 2.06120 R15 2.06056 -0.00000 0.00005 -0.00001 0.00005 2.06061 A1 1.91413 0.00006 -0.00007 0.00024 0.00018 1.91431 A2 1.95236 -0.00012 -0.00004 -0.00069 -0.00073 1.95164 A3 1.91754 0.00009 0.00038 0.00052 0.00090 1.91843 A4 1.89232 0.00000 -0.00026 -0.00013 -0.00039 1.89194 A5 1.88787 -0.00005 -0.00005 -0.00010 -0.00015 1.88772 A6 1.89831 0.00002 0.00003 0.00016 0.00019 1.89850 A7 2.07166 -0.00015 -0.00159 -0.00032 -0.00191 2.06975 A8 1.89013 -0.00013 0.00075 -0.00149 -0.00074 1.88939 A9 2.00331 0.00017 -0.00053 0.00117 0.00063 2.00394 A10 1.66044 0.00011 0.00363 -0.00059 0.00304 1.66349 A11 1.96697 0.00000 -0.00089 0.00048 -0.00042 1.96655 A12 1.81591 -0.00001 -0.00011 0.00021 0.00010 1.81601 A13 2.20149 0.00001 -0.00053 0.00013 -0.00040 2.20110 A14 2.04186 -0.00008 0.00034 -0.00047 -0.00014 2.04173 A15 2.03982 0.00006 0.00019 0.00034 0.00054 2.04036 A16 2.06407 0.00011 0.00141 0.00047 0.00188 2.06596 A17 1.96614 -0.00003 -0.00027 0.00032 0.00004 1.96619 A18 1.67270 -0.00007 -0.00218 -0.00074 -0.00293 1.66978 A19 2.00276 -0.00002 0.00074 0.00018 0.00091 2.00367 A20 1.88550 -0.00001 0.00144 -0.00046 0.00099 1.88649 A21 1.82135 0.00000 -0.00209 -0.00013 -0.00222 1.81914 A22 1.91318 -0.00000 0.00054 -0.00003 0.00050 1.91369 A23 1.95124 -0.00004 0.00010 -0.00020 -0.00009 1.95115 A24 1.91933 -0.00002 0.00003 -0.00013 -0.00010 1.91924 A25 1.89172 0.00002 -0.00019 0.00018 -0.00001 1.89171 A26 1.88818 0.00001 -0.00030 0.00011 -0.00020 1.88798 A27 1.89890 0.00002 -0.00021 0.00009 -0.00012 1.89878 D1 -2.88962 0.00004 -0.00475 0.00169 -0.00307 -2.89268 D2 -1.02616 0.00001 -0.00053 -0.00021 -0.00074 -1.02690 D3 0.99375 0.00001 -0.00047 -0.00026 -0.00073 0.99301 D4 -0.78939 0.00000 -0.00515 0.00124 -0.00390 -0.79329 D5 1.07407 -0.00002 -0.00092 -0.00066 -0.00158 1.07250 D6 3.09398 -0.00003 -0.00086 -0.00071 -0.00157 3.09241 D7 1.32070 0.00001 -0.00487 0.00134 -0.00353 1.31717 D8 -3.09902 -0.00001 -0.00064 -0.00056 -0.00120 -3.10022 D9 -1.07912 -0.00002 -0.00059 -0.00061 -0.00120 -1.08032 D10 -2.62000 -0.00005 0.00320 0.00047 0.00367 -2.61633 D11 0.52597 -0.00006 0.00130 0.00006 0.00136 0.52733 D12 1.67153 0.00009 0.00053 0.00273 0.00327 1.67479 D13 -1.46568 0.00008 -0.00137 0.00232 0.00095 -1.46473 D14 -0.20574 0.00004 -0.00084 0.00267 0.00182 -0.20392 D15 2.94023 0.00004 -0.00274 0.00225 -0.00049 2.93974 D16 -2.58838 -0.00005 -0.00895 -0.00122 -0.01018 -2.59855 D17 -0.18539 0.00001 -0.00636 0.00004 -0.00632 -0.19171 D18 1.70349 -0.00003 -0.00979 -0.00037 -0.01016 1.69333 D19 0.54884 -0.00004 -0.00706 -0.00081 -0.00787 0.54097 D20 2.95182 0.00002 -0.00446 0.00045 -0.00401 2.94781 D21 -1.44248 -0.00002 -0.00789 0.00004 -0.00785 -1.45033 D22 -2.90186 0.00003 0.00194 0.00130 0.00325 -2.89862 D23 -0.80376 0.00004 0.00213 0.00138 0.00351 -0.80025 D24 1.30757 0.00003 0.00196 0.00127 0.00324 1.31080 D25 0.99319 -0.00002 -0.00030 -0.00004 -0.00035 0.99285 D26 3.09130 -0.00002 -0.00011 0.00003 -0.00008 3.09122 D27 -1.08056 -0.00003 -0.00028 -0.00008 -0.00036 -1.08092 D28 -1.03008 -0.00001 0.00090 0.00032 0.00122 -1.02885 D29 1.06803 -0.00000 0.00110 0.00039 0.00149 1.06952 D30 -3.10383 -0.00001 0.00093 0.00028 0.00121 -3.10262 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.017445 0.001800 NO RMS Displacement 0.005974 0.001200 NO Predicted change in Energy=-1.824930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021150 0.011154 -0.025287 2 6 0 0.048808 -0.221651 1.488217 3 6 0 1.314665 -0.067341 2.149648 4 6 0 1.747668 -0.771900 3.325313 5 6 0 2.702923 -0.059863 4.291279 6 1 0 3.129816 -0.783345 4.983531 7 1 0 3.519404 0.433927 3.762844 8 1 0 2.158312 0.685646 4.871489 9 1 0 0.937643 -1.325423 3.806516 10 1 0 2.332560 -1.561093 2.773092 11 1 0 2.014103 0.654975 1.720012 12 1 0 -0.445237 0.651761 2.003223 13 1 0 -0.509825 -1.090652 1.844990 14 1 0 -1.060593 0.107230 -0.333763 15 1 0 0.510877 0.916137 -0.321291 16 1 0 0.412559 -0.839258 -0.552408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532901 0.000000 3 C 2.553606 1.436557 0.000000 4 C 3.868903 2.561996 1.437388 0.000000 5 C 5.104739 3.863633 2.552234 1.533818 0.000000 6 H 5.970601 4.693115 3.440687 2.158738 1.088521 7 H 5.202326 4.201041 2.777507 2.187350 1.090740 8 H 5.402167 4.088976 2.947397 2.164192 1.090426 9 H 4.169945 2.717141 2.114268 1.092742 2.225500 10 H 3.980306 2.942878 1.912090 1.126886 2.166969 11 H 2.757322 2.164390 1.093408 2.164244 2.756244 12 H 2.169120 1.127901 1.906778 2.929772 3.956326 13 H 2.225021 1.092942 2.113941 2.718315 4.167566 14 H 1.088499 2.158367 3.440881 4.695535 5.965148 15 H 1.090718 2.186867 2.778280 4.204384 5.199369 16 H 1.090486 2.162845 2.951399 4.101679 5.414289 6 7 8 9 10 6 H 0.000000 7 H 1.767373 0.000000 8 H 1.764741 1.773423 0.000000 9 H 2.546534 3.124533 2.582363 0.000000 10 H 2.475187 2.523552 3.079200 1.751941 0.000000 11 H 3.736862 2.547147 3.154924 3.071522 2.474137 12 H 4.870603 4.343052 3.873831 3.012222 3.633948 13 H 4.815793 4.715633 4.408388 2.449054 3.026853 14 H 6.828344 6.153479 6.147403 4.815326 4.893807 15 H 6.155341 5.095481 5.452718 4.716515 4.362385 16 H 6.167109 5.467621 5.898444 4.417271 3.907224 11 12 13 14 15 11 H 0.000000 12 H 2.475595 0.000000 13 H 3.071326 1.750775 0.000000 14 H 3.737884 2.477233 2.546612 0.000000 15 H 2.548492 2.527333 3.124389 1.767485 0.000000 16 H 3.156194 3.080616 2.580990 1.764602 1.773271 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 2.550152 0.280216 0.132655 2 6 0 1.249429 -0.419537 -0.277527 3 6 0 0.000098 0.229620 0.007892 4 6 0 -1.251434 -0.423346 0.278797 5 6 0 -2.547339 0.282672 -0.139256 6 1 0 -3.397572 -0.198780 0.340520 7 1 0 -2.543875 1.336135 0.143437 8 1 0 -2.679671 0.209187 -1.219125 9 1 0 -1.222773 -1.494229 0.063225 10 1 0 -1.167201 -0.364354 1.400981 11 1 0 0.000167 1.322977 0.018405 12 1 0 1.149350 -0.350158 -1.398835 13 1 0 1.222397 -1.493144 -0.074652 14 1 0 3.394406 -0.195330 -0.363251 15 1 0 2.543941 1.337328 -0.135934 16 1 0 2.695397 0.192615 1.209869 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9997225 1.9473402 1.8922818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5430015472 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= 2.83D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002367 -0.000002 -0.000110 Ang= 0.27 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) = -196.908035288 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000006449 0.000030398 -0.000083049 2 6 -0.000019150 -0.000197200 0.000112199 3 6 0.000114225 -0.000134190 0.000112611 4 6 -0.000188019 0.000126883 -0.000065889 5 6 0.000096575 -0.000005990 0.000075068 6 1 -0.000014068 -0.000003451 -0.000011701 7 1 -0.000018675 -0.000003458 -0.000015628 8 1 -0.000009162 -0.000007027 -0.000008045 9 1 0.000027771 -0.000002819 0.000005271 10 1 0.000057080 -0.000015565 -0.000066484 11 1 -0.000064132 0.000040268 -0.000001370 12 1 0.000007226 0.000072904 -0.000112984 13 1 0.000018125 0.000066767 0.000040587 14 1 -0.000004228 0.000004568 -0.000003390 15 1 0.000005357 0.000014024 0.000030839 16 1 -0.000015374 0.000013887 -0.000008035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197200 RMS 0.000067103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129618 RMS 0.000037166 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -2.33D-06 DEPred=-1.82D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.5516D+00 6.9834D-02 Trust test= 1.28D+00 RLast= 2.33D-02 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00221 0.00375 0.01501 0.01748 Eigenvalues --- 0.02370 0.03018 0.05285 0.05310 0.05392 Eigenvalues --- 0.05474 0.05654 0.05669 0.08275 0.09102 Eigenvalues --- 0.12899 0.14007 0.15718 0.15951 0.16000 Eigenvalues --- 0.16010 0.16020 0.16137 0.16727 0.19395 Eigenvalues --- 0.20699 0.22401 0.26662 0.27300 0.31338 Eigenvalues --- 0.32199 0.33545 0.34487 0.34776 0.34793 Eigenvalues --- 0.34814 0.34894 0.34983 0.35006 0.35088 Eigenvalues --- 0.39047 0.40283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.65624677D-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: 1.91639 -2.00000 1.35909 -0.33137 0.05590 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00294278 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89676 0.00007 0.00009 0.00037 0.00047 2.89723 R2 2.05697 0.00001 -0.00001 0.00003 0.00002 2.05699 R3 2.06116 0.00001 0.00001 0.00001 0.00002 2.06118 R4 2.06072 -0.00001 -0.00001 -0.00005 -0.00006 2.06066 R5 2.71470 0.00001 -0.00009 0.00040 0.00031 2.71501 R6 2.13142 0.00000 0.00022 -0.00042 -0.00021 2.13122 R7 2.06536 -0.00005 -0.00020 -0.00010 -0.00029 2.06507 R8 2.71627 -0.00013 -0.00025 -0.00044 -0.00069 2.71558 R9 2.06624 -0.00001 -0.00004 -0.00003 -0.00007 2.06618 R10 2.89850 0.00005 0.00013 -0.00034 -0.00021 2.89829 R11 2.06498 -0.00002 -0.00005 0.00006 0.00001 2.06499 R12 2.12951 0.00007 0.00017 0.00055 0.00072 2.13023 R13 2.05701 -0.00001 -0.00003 -0.00001 -0.00004 2.05697 R14 2.06120 -0.00001 -0.00002 -0.00001 -0.00002 2.06118 R15 2.06061 -0.00000 -0.00001 0.00002 0.00001 2.06062 A1 1.91431 0.00001 0.00011 -0.00002 0.00009 1.91440 A2 1.95164 -0.00005 -0.00039 -0.00027 -0.00066 1.95098 A3 1.91843 0.00003 0.00026 0.00027 0.00053 1.91896 A4 1.89194 0.00001 -0.00002 -0.00008 -0.00009 1.89184 A5 1.88772 -0.00001 -0.00003 0.00001 -0.00003 1.88769 A6 1.89850 0.00001 0.00008 0.00009 0.00017 1.89867 A7 2.06975 -0.00004 0.00010 -0.00088 -0.00077 2.06897 A8 1.88939 -0.00010 -0.00107 -0.00079 -0.00186 1.88753 A9 2.00394 0.00007 0.00078 0.00024 0.00103 2.00497 A10 1.66349 0.00005 -0.00101 0.00145 0.00043 1.66392 A11 1.96655 -0.00001 0.00046 -0.00008 0.00038 1.96693 A12 1.81601 0.00002 0.00019 0.00039 0.00059 1.81660 A13 2.20110 0.00004 0.00014 -0.00002 0.00013 2.20123 A14 2.04173 -0.00008 -0.00037 -0.00023 -0.00060 2.04113 A15 2.04036 0.00003 0.00022 0.00025 0.00047 2.04083 A16 2.06596 0.00007 0.00026 0.00098 0.00124 2.06720 A17 1.96619 -0.00000 0.00024 0.00019 0.00044 1.96662 A18 1.66978 -0.00005 -0.00047 -0.00169 -0.00216 1.66762 A19 2.00367 -0.00003 0.00004 0.00035 0.00039 2.00406 A20 1.88649 -0.00002 -0.00035 0.00031 -0.00004 1.88645 A21 1.81914 0.00002 0.00008 -0.00082 -0.00074 1.81839 A22 1.91369 -0.00001 -0.00006 0.00019 0.00013 1.91382 A23 1.95115 -0.00002 -0.00013 -0.00006 -0.00019 1.95096 A24 1.91924 -0.00001 -0.00008 -0.00009 -0.00017 1.91907 A25 1.89171 0.00002 0.00013 0.00007 0.00020 1.89191 A26 1.88798 0.00001 0.00008 -0.00007 0.00001 1.88800 A27 1.89878 0.00002 0.00006 -0.00004 0.00002 1.89881 D1 -2.89268 0.00003 0.00197 -0.00122 0.00075 -2.89194 D2 -1.02690 0.00000 0.00004 -0.00039 -0.00035 -1.02725 D3 0.99301 0.00000 0.00001 -0.00028 -0.00027 0.99275 D4 -0.79329 0.00001 0.00176 -0.00150 0.00026 -0.79303 D5 1.07250 -0.00001 -0.00017 -0.00067 -0.00084 1.07166 D6 3.09241 -0.00001 -0.00019 -0.00056 -0.00075 3.09165 D7 1.31717 0.00001 0.00179 -0.00138 0.00040 1.31757 D8 -3.10022 -0.00001 -0.00015 -0.00055 -0.00070 -3.10092 D9 -1.08032 -0.00001 -0.00017 -0.00044 -0.00061 -1.08093 D10 -2.61633 -0.00002 0.00010 0.00293 0.00303 -2.61330 D11 0.52733 -0.00002 0.00025 0.00201 0.00226 0.52959 D12 1.67479 0.00008 0.00199 0.00324 0.00524 1.68003 D13 -1.46473 0.00008 0.00215 0.00232 0.00447 -1.46026 D14 -0.20392 0.00003 0.00215 0.00215 0.00430 -0.19962 D15 2.93974 0.00004 0.00230 0.00122 0.00353 2.94327 D16 -2.59855 -0.00001 0.00002 -0.00431 -0.00430 -2.60285 D17 -0.19171 0.00001 0.00072 -0.00229 -0.00157 -0.19328 D18 1.69333 0.00001 0.00065 -0.00395 -0.00331 1.69003 D19 0.54097 -0.00002 -0.00013 -0.00339 -0.00353 0.53744 D20 2.94781 0.00001 0.00057 -0.00137 -0.00080 2.94701 D21 -1.45033 0.00001 0.00050 -0.00303 -0.00254 -1.45287 D22 -2.89862 0.00003 0.00087 0.00206 0.00294 -2.89568 D23 -0.80025 0.00003 0.00092 0.00223 0.00316 -0.79709 D24 1.31080 0.00003 0.00086 0.00208 0.00294 1.31375 D25 0.99285 -0.00001 0.00007 0.00006 0.00013 0.99297 D26 3.09122 -0.00001 0.00012 0.00022 0.00034 3.09156 D27 -1.08092 -0.00001 0.00006 0.00007 0.00013 -1.08079 D28 -1.02885 -0.00001 0.00019 0.00067 0.00085 -1.02800 D29 1.06952 -0.00001 0.00023 0.00084 0.00107 1.07059 D30 -3.10262 -0.00001 0.00017 0.00069 0.00086 -3.10176 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007004 0.001800 NO RMS Displacement 0.002943 0.001200 NO Predicted change in Energy=-7.347543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019920 0.009465 -0.025502 2 6 0 0.047587 -0.221500 1.488644 3 6 0 1.312821 -0.065289 2.151177 4 6 0 1.746643 -0.770171 3.325903 5 6 0 2.704237 -0.060900 4.291411 6 1 0 3.132861 -0.786195 4.980659 7 1 0 3.519235 0.434424 3.762148 8 1 0 2.160935 0.682983 4.874935 9 1 0 0.937553 -1.325002 3.807182 10 1 0 2.330169 -1.558725 2.770551 11 1 0 2.010806 0.658682 1.722050 12 1 0 -0.447231 0.653556 1.999862 13 1 0 -0.511512 -1.089509 1.846631 14 1 0 -1.058839 0.105258 -0.335869 15 1 0 0.512429 0.914430 -0.321031 16 1 0 0.414759 -0.841205 -0.551343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533147 0.000000 3 C 2.553374 1.436722 0.000000 4 C 3.867880 2.561904 1.437025 0.000000 5 C 5.105068 3.865111 2.552775 1.533707 0.000000 6 H 5.969486 4.693822 3.440672 2.158721 1.088501 7 H 5.201202 4.201357 2.777265 2.187108 1.090727 8 H 5.405927 4.092835 2.949248 2.163976 1.090431 9 H 4.169775 2.717605 2.114251 1.092746 2.225669 10 H 3.974928 2.939666 1.910228 1.127269 2.167122 11 H 2.756678 2.164122 1.093373 2.164196 2.756856 12 H 2.167844 1.127791 1.907202 2.932314 3.961489 13 H 2.225823 1.092788 2.114229 2.718360 4.168456 14 H 1.088511 2.158657 3.440822 4.695283 5.966580 15 H 1.090731 2.186627 2.777101 4.202534 5.199030 16 H 1.090456 2.163422 2.951639 4.100243 5.413210 6 7 8 9 10 6 H 0.000000 7 H 1.767473 0.000000 8 H 1.764738 1.773430 0.000000 9 H 2.546908 3.124530 2.582395 0.000000 10 H 2.475014 2.523843 3.079338 1.751744 0.000000 11 H 3.737005 2.547086 3.156550 3.071587 2.473507 12 H 4.875972 4.345863 3.881938 3.016410 3.633469 13 H 4.816180 4.715771 4.410706 2.449287 3.024721 14 H 6.828654 6.153118 6.152495 4.816233 4.889178 15 H 6.153593 5.093490 5.456116 4.715711 4.356438 16 H 6.163940 5.465456 5.900574 4.416346 3.901103 11 12 13 14 15 11 H 0.000000 12 H 2.473692 0.000000 13 H 3.071445 1.750968 0.000000 14 H 3.736848 2.475951 2.547615 0.000000 15 H 2.546512 2.524984 3.124577 1.767446 0.000000 16 H 3.156793 3.079932 2.582616 1.764571 1.773369 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 2.549654 0.280817 0.133989 2 6 0 1.249936 -0.420681 -0.277319 3 6 0 0.000081 0.229375 0.004564 4 6 0 -1.251011 -0.422490 0.278209 5 6 0 -2.548173 0.282167 -0.137828 6 1 0 -3.396857 -0.197242 0.346669 7 1 0 -2.543243 1.336687 0.140828 8 1 0 -2.684195 0.204608 -1.216958 9 1 0 -1.222864 -1.494174 0.066559 10 1 0 -1.163253 -0.360099 1.400324 11 1 0 0.000460 1.322733 0.010329 12 1 0 1.153346 -0.351843 -1.398855 13 1 0 1.222419 -1.493927 -0.073427 14 1 0 3.395169 -0.194861 -0.359662 15 1 0 2.542661 1.337308 -0.137064 16 1 0 2.693440 0.195688 1.211566 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0042772 1.9471930 1.8920743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5429941277 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= 2.83D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001019 -0.000022 -0.000057 Ang= 0.12 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) = -196.908036624 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.000014567 -0.000000789 -0.000073840 2 6 0.000020944 0.000007175 0.000114960 3 6 -0.000028346 -0.000066422 0.000010957 4 6 -0.000050619 -0.000010876 -0.000010860 5 6 0.000027067 -0.000001210 0.000019404 6 1 -0.000004811 -0.000002511 -0.000003696 7 1 -0.000003920 0.000001419 -0.000001147 8 1 -0.000004890 -0.000002540 -0.000004136 9 1 0.000013397 0.000012971 0.000006790 10 1 0.000030749 0.000013999 -0.000029257 11 1 -0.000013356 0.000020203 0.000006884 12 1 0.000009776 0.000050706 -0.000045279 13 1 0.000008789 -0.000015651 -0.000020228 14 1 -0.000001238 -0.000001505 0.000019468 15 1 0.000004976 -0.000003766 0.000000236 16 1 0.000006047 -0.000001202 0.000009744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114960 RMS 0.000028045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044645 RMS 0.000016188 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.34D-06 DEPred=-7.35D-07 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.5516D+00 4.1667D-02 Trust test= 1.82D+00 RLast= 1.39D-02 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00218 0.00346 0.01023 0.01663 Eigenvalues --- 0.02463 0.03010 0.05093 0.05357 0.05402 Eigenvalues --- 0.05487 0.05653 0.05723 0.08113 0.08976 Eigenvalues --- 0.13843 0.14083 0.15762 0.15956 0.16001 Eigenvalues --- 0.16012 0.16051 0.16103 0.17833 0.19548 Eigenvalues --- 0.20550 0.22239 0.26447 0.27195 0.31289 Eigenvalues --- 0.32227 0.33893 0.34556 0.34761 0.34794 Eigenvalues --- 0.34814 0.34894 0.34990 0.35007 0.35134 Eigenvalues --- 0.39183 0.40395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.00116973D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.64616 -0.63199 -0.01417 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229004 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89723 0.00004 0.00031 0.00011 0.00041 2.89764 R2 2.05699 -0.00000 0.00001 -0.00002 -0.00000 2.05698 R3 2.06118 -0.00000 0.00002 -0.00002 0.00000 2.06118 R4 2.06066 -0.00000 -0.00004 0.00001 -0.00003 2.06064 R5 2.71501 -0.00004 0.00021 -0.00005 0.00016 2.71517 R6 2.13122 0.00001 -0.00015 -0.00005 -0.00020 2.13101 R7 2.06507 0.00000 -0.00019 0.00006 -0.00013 2.06494 R8 2.71558 -0.00002 -0.00045 0.00007 -0.00038 2.71520 R9 2.06618 0.00000 -0.00004 0.00003 -0.00002 2.06616 R10 2.89829 0.00001 -0.00015 0.00000 -0.00015 2.89814 R11 2.06499 -0.00001 0.00001 -0.00002 -0.00002 2.06498 R12 2.13023 0.00002 0.00048 -0.00004 0.00044 2.13067 R13 2.05697 -0.00000 -0.00002 0.00001 -0.00002 2.05695 R14 2.06118 -0.00000 -0.00002 0.00000 -0.00001 2.06117 R15 2.06062 -0.00000 0.00001 -0.00000 0.00001 2.06062 A1 1.91440 -0.00002 0.00006 -0.00020 -0.00014 1.91426 A2 1.95098 0.00001 -0.00044 0.00024 -0.00020 1.95078 A3 1.91896 -0.00001 0.00035 -0.00020 0.00015 1.91911 A4 1.89184 0.00001 -0.00007 0.00009 0.00003 1.89187 A5 1.88769 0.00002 -0.00002 0.00010 0.00008 1.88777 A6 1.89867 0.00000 0.00012 -0.00003 0.00009 1.89876 A7 2.06897 0.00002 -0.00053 -0.00002 -0.00055 2.06842 A8 1.88753 -0.00003 -0.00121 0.00028 -0.00093 1.88660 A9 2.00497 -0.00003 0.00067 -0.00055 0.00012 2.00509 A10 1.66392 0.00001 0.00032 0.00039 0.00071 1.66463 A11 1.96693 0.00000 0.00024 -0.00009 0.00015 1.96708 A12 1.81660 0.00003 0.00038 0.00030 0.00068 1.81728 A13 2.20123 0.00003 0.00008 0.00007 0.00015 2.20138 A14 2.04113 -0.00003 -0.00039 0.00010 -0.00029 2.04084 A15 2.04083 -0.00001 0.00031 -0.00017 0.00014 2.04097 A16 2.06720 0.00002 0.00083 -0.00012 0.00071 2.06791 A17 1.96662 0.00001 0.00028 0.00000 0.00028 1.96690 A18 1.66762 -0.00002 -0.00144 0.00005 -0.00139 1.66623 A19 2.00406 -0.00002 0.00026 -0.00007 0.00020 2.00426 A20 1.88645 -0.00001 -0.00001 -0.00001 -0.00003 1.88642 A21 1.81839 0.00002 -0.00051 0.00024 -0.00027 1.81813 A22 1.91382 -0.00001 0.00009 -0.00002 0.00007 1.91389 A23 1.95096 0.00000 -0.00012 0.00009 -0.00003 1.95093 A24 1.91907 -0.00001 -0.00011 -0.00005 -0.00016 1.91891 A25 1.89191 0.00001 0.00013 -0.00002 0.00011 1.89202 A26 1.88800 0.00001 0.00001 0.00000 0.00001 1.88800 A27 1.89881 0.00000 0.00001 -0.00001 0.00000 1.89881 D1 -2.89194 -0.00000 0.00044 -0.00068 -0.00024 -2.89218 D2 -1.02725 -0.00000 -0.00024 -0.00002 -0.00026 -1.02751 D3 0.99275 0.00000 -0.00018 0.00022 0.00004 0.99278 D4 -0.79303 -0.00000 0.00011 -0.00054 -0.00043 -0.79346 D5 1.07166 0.00000 -0.00057 0.00012 -0.00044 1.07121 D6 3.09165 0.00001 -0.00051 0.00036 -0.00015 3.09151 D7 1.31757 -0.00000 0.00021 -0.00056 -0.00035 1.31723 D8 -3.10092 -0.00000 -0.00047 0.00010 -0.00036 -3.10128 D9 -1.08093 0.00000 -0.00041 0.00034 -0.00007 -1.08099 D10 -2.61330 0.00002 0.00201 0.00134 0.00335 -2.60995 D11 0.52959 0.00002 0.00148 0.00101 0.00249 0.53208 D12 1.68003 0.00004 0.00343 0.00077 0.00420 1.68422 D13 -1.46026 0.00004 0.00290 0.00043 0.00333 -1.45693 D14 -0.19962 0.00000 0.00280 0.00027 0.00307 -0.19655 D15 2.94327 0.00000 0.00227 -0.00006 0.00221 2.94548 D16 -2.60285 0.00000 -0.00292 0.00039 -0.00254 -2.60538 D17 -0.19328 0.00000 -0.00110 0.00013 -0.00098 -0.19426 D18 1.69003 0.00001 -0.00228 0.00042 -0.00186 1.68816 D19 0.53744 0.00000 -0.00239 0.00072 -0.00167 0.53577 D20 2.94701 0.00000 -0.00057 0.00046 -0.00011 2.94690 D21 -1.45287 0.00002 -0.00175 0.00075 -0.00100 -1.45386 D22 -2.89568 0.00001 0.00195 -0.00018 0.00176 -2.89392 D23 -0.79709 0.00001 0.00209 -0.00015 0.00193 -0.79516 D24 1.31375 0.00001 0.00195 -0.00014 0.00181 1.31555 D25 0.99297 -0.00000 0.00008 0.00006 0.00013 0.99311 D26 3.09156 0.00000 0.00022 0.00008 0.00030 3.09186 D27 -1.08079 -0.00000 0.00008 0.00010 0.00018 -1.08061 D28 -1.02800 -0.00001 0.00057 -0.00020 0.00037 -1.02763 D29 1.07059 -0.00001 0.00071 -0.00017 0.00054 1.07113 D30 -3.10176 -0.00001 0.00057 -0.00016 0.00041 -3.10135 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005349 0.001800 NO RMS Displacement 0.002290 0.001200 NO Predicted change in Energy=-3.000304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019066 0.008111 -0.025610 2 6 0 0.046601 -0.220641 1.489175 3 6 0 1.311489 -0.063496 2.152334 4 6 0 1.746101 -0.769135 3.326067 5 6 0 2.705058 -0.061810 4.291525 6 1 0 3.134976 -0.788453 4.978530 7 1 0 3.518990 0.434964 3.761994 8 1 0 2.162390 0.680618 4.877493 9 1 0 0.937755 -1.325126 3.807239 10 1 0 2.328945 -1.556777 2.768243 11 1 0 2.008672 0.661512 1.723682 12 1 0 -0.448792 0.655628 1.997514 13 1 0 -0.512794 -1.088083 1.847858 14 1 0 -1.057649 0.103377 -0.337254 15 1 0 0.513500 0.912800 -0.321595 16 1 0 0.416355 -0.843184 -0.549792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533367 0.000000 3 C 2.553222 1.436807 0.000000 4 C 3.866997 2.561897 1.436824 0.000000 5 C 5.105232 3.865978 2.553072 1.533628 0.000000 6 H 5.968577 4.694259 3.440647 2.158699 1.088492 7 H 5.200575 4.201548 2.777143 2.187012 1.090722 8 H 5.408460 4.095062 2.950293 2.163793 1.090434 9 H 4.169383 2.717988 2.114260 1.092738 2.225727 10 H 3.970849 2.937748 1.909044 1.127500 2.167204 11 H 2.756570 2.164003 1.093364 2.164101 2.757167 12 H 2.167250 1.127684 1.907799 2.934715 3.965346 13 H 2.226048 1.092717 2.114353 2.718351 4.168850 14 H 1.088509 2.158749 3.440743 4.694913 5.967482 15 H 1.090731 2.186680 2.776736 4.201624 5.199391 16 H 1.090441 2.163715 2.951383 4.098291 5.411751 6 7 8 9 10 6 H 0.000000 7 H 1.767534 0.000000 8 H 1.764738 1.773428 0.000000 9 H 2.547101 3.124538 2.582283 0.000000 10 H 2.474950 2.524040 3.079385 1.751739 0.000000 11 H 3.736977 2.546978 3.157613 3.071613 2.472749 12 H 4.880084 4.348031 3.887567 3.020099 3.633811 13 H 4.816338 4.715810 4.411757 2.449379 3.023617 14 H 6.828691 6.152999 6.155928 4.816542 4.885615 15 H 6.152863 5.092837 5.459236 4.715461 4.352211 16 H 6.160863 5.463652 5.901358 4.414504 3.895711 11 12 13 14 15 11 H 0.000000 12 H 2.472680 0.000000 13 H 3.071530 1.751291 0.000000 14 H 3.736482 2.475243 2.547775 0.000000 15 H 2.545946 2.523967 3.124633 1.767462 0.000000 16 H 3.157256 3.079559 2.583024 1.764608 1.773413 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 2.549262 0.281074 0.135177 2 6 0 1.250227 -0.421257 -0.277679 3 6 0 0.000044 0.229339 0.001932 4 6 0 -1.250635 -0.421766 0.278202 5 6 0 -2.548716 0.281591 -0.136878 6 1 0 -3.396280 -0.196215 0.351129 7 1 0 -2.542984 1.337009 0.138321 8 1 0 -2.687224 0.200532 -1.215438 9 1 0 -1.222778 -1.494086 0.069806 10 1 0 -1.160367 -0.356180 1.400168 11 1 0 0.000426 1.322700 0.004314 12 1 0 1.156348 -0.352909 -1.399368 13 1 0 1.222452 -1.494216 -0.072691 14 1 0 3.395643 -0.195054 -0.356549 15 1 0 2.542389 1.337202 -0.137297 16 1 0 2.691281 0.197335 1.213083 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0056060 1.9471001 1.8920612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5425925103 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= 2.83D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000789 -0.000008 -0.000041 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.908037027 A.U. after 7 cycles NFock= 7 Conv=0.50D-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 -0.000019165 -0.000011487 -0.000050325 2 6 0.000023283 0.000076855 0.000092383 3 6 -0.000061410 -0.000037291 -0.000041222 4 6 0.000007709 -0.000061186 0.000011696 5 6 -0.000004571 0.000002964 -0.000001741 6 1 0.000000166 -0.000000909 0.000000263 7 1 0.000001891 0.000001740 0.000003691 8 1 -0.000000836 0.000000322 -0.000000218 9 1 0.000005687 0.000015249 0.000006455 10 1 0.000012849 0.000025162 -0.000007622 11 1 0.000003424 0.000012389 0.000011500 12 1 0.000010766 0.000030627 -0.000014450 13 1 0.000005590 -0.000038717 -0.000035908 14 1 0.000000142 -0.000002262 0.000019908 15 1 0.000003187 -0.000007628 -0.000009430 16 1 0.000011288 -0.000005830 0.000015020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092383 RMS 0.000027141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050860 RMS 0.000014987 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -4.03D-07 DEPred=-3.00D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.61D-03 DXMaxT set to 9.23D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00217 0.00332 0.00684 0.01658 Eigenvalues --- 0.02471 0.03138 0.04954 0.05373 0.05408 Eigenvalues --- 0.05478 0.05653 0.05725 0.08323 0.09102 Eigenvalues --- 0.13902 0.14379 0.15827 0.15942 0.15999 Eigenvalues --- 0.16004 0.16032 0.16225 0.17962 0.19361 Eigenvalues --- 0.20656 0.21814 0.26366 0.27135 0.31469 Eigenvalues --- 0.32339 0.33568 0.34563 0.34730 0.34794 Eigenvalues --- 0.34816 0.34895 0.34990 0.35014 0.35124 Eigenvalues --- 0.39650 0.40193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.25137233D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.60049 -0.60049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00159107 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89764 0.00002 0.00025 0.00007 0.00032 2.89796 R2 2.05698 -0.00001 -0.00000 -0.00001 -0.00001 2.05697 R3 2.06118 -0.00000 0.00000 -0.00001 -0.00001 2.06118 R4 2.06064 0.00000 -0.00002 0.00000 -0.00001 2.06062 R5 2.71517 -0.00004 0.00010 -0.00010 -0.00000 2.71517 R6 2.13101 0.00001 -0.00012 0.00005 -0.00007 2.13094 R7 2.06494 0.00002 -0.00008 0.00002 -0.00006 2.06487 R8 2.71520 0.00003 -0.00023 0.00008 -0.00014 2.71506 R9 2.06616 0.00001 -0.00001 0.00001 0.00000 2.06616 R10 2.89814 0.00000 -0.00009 0.00011 0.00002 2.89816 R11 2.06498 -0.00001 -0.00001 -0.00004 -0.00005 2.06492 R12 2.13067 -0.00001 0.00026 -0.00009 0.00017 2.13084 R13 2.05695 0.00000 -0.00001 0.00000 -0.00001 2.05694 R14 2.06117 0.00000 -0.00001 -0.00000 -0.00001 2.06116 R15 2.06062 0.00000 0.00000 -0.00000 0.00000 2.06062 A1 1.91426 -0.00002 -0.00008 -0.00009 -0.00018 1.91408 A2 1.95078 0.00002 -0.00012 0.00014 0.00002 1.95080 A3 1.91911 -0.00003 0.00009 -0.00019 -0.00010 1.91901 A4 1.89187 0.00001 0.00002 0.00008 0.00009 1.89196 A5 1.88777 0.00002 0.00005 0.00008 0.00012 1.88789 A6 1.89876 -0.00000 0.00005 -0.00001 0.00004 1.89880 A7 2.06842 0.00003 -0.00033 0.00011 -0.00022 2.06820 A8 1.88660 0.00000 -0.00056 0.00005 -0.00051 1.88609 A9 2.00509 -0.00005 0.00007 -0.00031 -0.00024 2.00486 A10 1.66463 -0.00000 0.00043 -0.00006 0.00036 1.66499 A11 1.96708 0.00001 0.00009 0.00003 0.00012 1.96721 A12 1.81728 0.00003 0.00041 0.00028 0.00069 1.81797 A13 2.20138 0.00002 0.00009 0.00011 0.00020 2.20157 A14 2.04084 -0.00000 -0.00017 0.00002 -0.00016 2.04068 A15 2.04097 -0.00002 0.00009 -0.00013 -0.00004 2.04093 A16 2.06791 0.00000 0.00042 -0.00018 0.00024 2.06815 A17 1.96690 0.00001 0.00017 0.00004 0.00021 1.96712 A18 1.66623 -0.00001 -0.00084 0.00016 -0.00068 1.66555 A19 2.00426 -0.00001 0.00012 -0.00011 0.00001 2.00427 A20 1.88642 -0.00000 -0.00002 -0.00014 -0.00016 1.88627 A21 1.81813 0.00001 -0.00016 0.00036 0.00020 1.81832 A22 1.91389 -0.00000 0.00004 -0.00005 -0.00000 1.91389 A23 1.95093 0.00001 -0.00002 0.00004 0.00002 1.95094 A24 1.91891 -0.00000 -0.00010 -0.00002 -0.00011 1.91880 A25 1.89202 -0.00000 0.00007 -0.00000 0.00007 1.89209 A26 1.88800 0.00000 0.00000 0.00002 0.00002 1.88803 A27 1.89881 -0.00000 0.00000 0.00001 0.00001 1.89882 D1 -2.89218 -0.00001 -0.00015 -0.00003 -0.00018 -2.89236 D2 -1.02751 -0.00000 -0.00016 -0.00002 -0.00018 -1.02769 D3 0.99278 0.00000 0.00002 0.00018 0.00020 0.99298 D4 -0.79346 -0.00001 -0.00026 0.00009 -0.00016 -0.79362 D5 1.07121 0.00000 -0.00027 0.00010 -0.00016 1.07105 D6 3.09151 0.00001 -0.00009 0.00031 0.00022 3.09172 D7 1.31723 -0.00001 -0.00021 0.00005 -0.00016 1.31707 D8 -3.10128 0.00000 -0.00022 0.00005 -0.00016 -3.10145 D9 -1.08099 0.00001 -0.00004 0.00026 0.00022 -1.08078 D10 -2.60995 0.00003 0.00201 0.00063 0.00264 -2.60730 D11 0.53208 0.00003 0.00149 0.00086 0.00236 0.53444 D12 1.68422 0.00002 0.00252 0.00058 0.00310 1.68732 D13 -1.45693 0.00002 0.00200 0.00081 0.00281 -1.45412 D14 -0.19655 -0.00001 0.00185 0.00029 0.00213 -0.19442 D15 2.94548 -0.00001 0.00133 0.00052 0.00184 2.94732 D16 -2.60538 0.00001 -0.00152 0.00120 -0.00032 -2.60571 D17 -0.19426 0.00000 -0.00059 0.00085 0.00026 -0.19400 D18 1.68816 0.00002 -0.00112 0.00133 0.00021 1.68837 D19 0.53577 0.00001 -0.00100 0.00097 -0.00003 0.53574 D20 2.94690 -0.00000 -0.00007 0.00062 0.00055 2.94745 D21 -1.45386 0.00001 -0.00060 0.00110 0.00050 -1.45336 D22 -2.89392 0.00000 0.00106 -0.00023 0.00082 -2.89309 D23 -0.79516 0.00000 0.00116 -0.00024 0.00092 -0.79424 D24 1.31555 0.00000 0.00108 -0.00022 0.00087 1.31642 D25 0.99311 0.00000 0.00008 0.00007 0.00015 0.99325 D26 3.09186 0.00000 0.00018 0.00006 0.00024 3.09210 D27 -1.08061 0.00000 0.00011 0.00008 0.00019 -1.08043 D28 -1.02763 -0.00001 0.00022 -0.00022 -0.00000 -1.02763 D29 1.07113 -0.00001 0.00033 -0.00023 0.00009 1.07122 D30 -3.10135 -0.00001 0.00025 -0.00021 0.00004 -3.10131 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004177 0.001800 NO RMS Displacement 0.001591 0.001200 NO Predicted change in Energy=-1.625744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018767 0.007178 -0.025645 2 6 0 0.046050 -0.219673 1.489631 3 6 0 1.310890 -0.062545 2.152879 4 6 0 1.746140 -0.768937 3.325828 5 6 0 2.705196 -0.062344 4.291742 6 1 0 3.136097 -0.789698 4.977368 7 1 0 3.518366 0.435920 3.762449 8 1 0 2.162240 0.678735 4.879149 9 1 0 0.938454 -1.326130 3.806658 10 1 0 2.329408 -1.555317 2.766484 11 1 0 2.007684 0.663069 1.724615 12 1 0 -0.449001 0.657838 1.996072 13 1 0 -0.513913 -1.086466 1.848892 14 1 0 -1.057195 0.102615 -0.337727 15 1 0 0.514469 0.911158 -0.322574 16 1 0 0.416415 -0.845097 -0.548418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533534 0.000000 3 C 2.553198 1.436805 0.000000 4 C 3.866475 2.561956 1.436747 0.000000 5 C 5.105354 3.866217 2.553198 1.533640 0.000000 6 H 5.968109 4.694425 3.440621 2.158702 1.088487 7 H 5.200461 4.201486 2.777073 2.187031 1.090717 8 H 5.409694 4.095635 2.950736 2.163723 1.090434 9 H 4.168997 2.718317 2.114318 1.092711 2.225722 10 H 3.968791 2.937350 1.908470 1.127591 2.167164 11 H 2.756829 2.163899 1.093365 2.164008 2.757333 12 H 2.166980 1.127645 1.908077 2.936424 3.967080 13 H 2.226009 1.092683 2.114410 2.718456 4.168813 14 H 1.088502 2.158763 3.440672 4.694670 5.967812 15 H 1.090728 2.186843 2.776734 4.201258 5.199894 16 H 1.090434 2.163786 2.951182 4.096798 5.410949 6 7 8 9 10 6 H 0.000000 7 H 1.767569 0.000000 8 H 1.764749 1.773431 0.000000 9 H 2.547146 3.124535 2.582125 0.000000 10 H 2.474860 2.524004 3.079333 1.751925 0.000000 11 H 3.736877 2.546866 3.158357 3.071655 2.471889 12 H 4.882256 4.348487 3.889878 3.023142 3.634714 13 H 4.816431 4.715786 4.411370 2.449420 3.024280 14 H 6.828628 6.152910 6.157311 4.816623 4.884050 15 H 6.152660 5.092805 5.461418 4.715483 4.349688 16 H 6.159062 5.463211 5.901563 4.412551 3.892625 11 12 13 14 15 11 H 0.000000 12 H 2.471643 0.000000 13 H 3.071606 1.751705 0.000000 14 H 3.736421 2.474831 2.547621 0.000000 15 H 2.546020 2.523601 3.124633 1.767512 0.000000 16 H 3.158066 3.079316 2.582801 1.764674 1.773430 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 2.549106 0.280915 0.135986 2 6 0 1.250276 -0.421265 -0.278392 3 6 0 0.000017 0.229422 0.000655 4 6 0 -1.250389 -0.421306 0.278647 5 6 0 -2.548967 0.281071 -0.136579 6 1 0 -3.395967 -0.195695 0.353409 7 1 0 -2.542970 1.337115 0.136182 8 1 0 -2.688564 0.197517 -1.214808 9 1 0 -1.222640 -1.494031 0.072475 10 1 0 -1.159045 -0.353134 1.400463 11 1 0 0.000285 1.322787 0.001364 12 1 0 1.157840 -0.352015 -1.400107 13 1 0 1.222421 -1.494221 -0.073582 14 1 0 3.395792 -0.195179 -0.355230 15 1 0 2.542554 1.337154 -0.136051 16 1 0 2.690041 0.196672 1.213987 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0054281 1.9470008 1.8921523 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5415706781 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= 2.83D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000329 -0.000002 -0.000019 Ang= 0.04 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) = -196.908037249 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009504 -0.000013771 -0.000023102 2 6 0.000001192 0.000081740 0.000057796 3 6 -0.000049987 -0.000003753 -0.000043495 4 6 0.000033311 -0.000056391 0.000018092 5 6 -0.000018272 0.000001694 -0.000013717 6 1 0.000002737 0.000000115 0.000002059 7 1 0.000004523 0.000001361 0.000004554 8 1 0.000000962 0.000001224 0.000001123 9 1 -0.000000555 0.000009910 0.000002468 10 1 -0.000000382 0.000017175 0.000004313 11 1 0.000010161 0.000002779 0.000008690 12 1 0.000010615 0.000005044 -0.000000677 13 1 0.000004997 -0.000034077 -0.000031348 14 1 0.000001068 -0.000001456 0.000012381 15 1 0.000000343 -0.000006079 -0.000009457 16 1 0.000008790 -0.000005515 0.000010318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081740 RMS 0.000022291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040714 RMS 0.000011387 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -2.22D-07 DEPred=-1.63D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.59D-03 DXMaxT set to 9.23D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00220 0.00322 0.00568 0.01650 Eigenvalues --- 0.02395 0.03101 0.04868 0.05381 0.05387 Eigenvalues --- 0.05428 0.05654 0.05680 0.08324 0.09092 Eigenvalues --- 0.12999 0.14019 0.15791 0.15896 0.15969 Eigenvalues --- 0.16004 0.16023 0.16237 0.16559 0.19362 Eigenvalues --- 0.20709 0.21757 0.26415 0.27093 0.31428 Eigenvalues --- 0.32278 0.33439 0.34507 0.34725 0.34794 Eigenvalues --- 0.34818 0.34895 0.34990 0.35019 0.35096 Eigenvalues --- 0.39419 0.39888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.58706860D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83089 -1.05142 0.22053 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096782 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89796 0.00001 0.00017 0.00003 0.00020 2.89816 R2 2.05697 -0.00000 -0.00001 -0.00000 -0.00002 2.05695 R3 2.06118 -0.00000 -0.00001 -0.00000 -0.00001 2.06117 R4 2.06062 0.00000 -0.00001 0.00000 -0.00000 2.06062 R5 2.71517 -0.00003 -0.00004 0.00001 -0.00003 2.71514 R6 2.13094 -0.00000 -0.00002 -0.00008 -0.00010 2.13084 R7 2.06487 0.00001 -0.00002 0.00003 0.00001 2.06488 R8 2.71506 0.00003 -0.00004 0.00005 0.00002 2.71508 R9 2.06616 0.00000 0.00000 0.00001 0.00002 2.06618 R10 2.89816 -0.00001 0.00005 -0.00002 0.00003 2.89819 R11 2.06492 -0.00000 -0.00004 0.00000 -0.00004 2.06489 R12 2.13084 -0.00001 0.00005 -0.00004 0.00001 2.13085 R13 2.05694 0.00000 -0.00000 0.00001 0.00000 2.05694 R14 2.06116 0.00000 -0.00000 0.00001 0.00000 2.06116 R15 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 A1 1.91408 -0.00002 -0.00012 -0.00007 -0.00019 1.91390 A2 1.95080 0.00002 0.00006 0.00011 0.00018 1.95098 A3 1.91901 -0.00002 -0.00012 -0.00007 -0.00019 1.91883 A4 1.89196 0.00000 0.00007 0.00001 0.00009 1.89205 A5 1.88789 0.00001 0.00009 0.00003 0.00011 1.88800 A6 1.89880 -0.00000 0.00002 -0.00001 0.00000 1.89881 A7 2.06820 0.00002 -0.00006 -0.00008 -0.00015 2.06806 A8 1.88609 0.00001 -0.00022 0.00023 0.00001 1.88610 A9 2.00486 -0.00004 -0.00022 -0.00026 -0.00049 2.00437 A10 1.66499 -0.00001 0.00014 0.00030 0.00045 1.66543 A11 1.96721 0.00001 0.00007 -0.00010 -0.00003 1.96717 A12 1.81797 0.00002 0.00042 0.00011 0.00053 1.81850 A13 2.20157 0.00001 0.00013 -0.00001 0.00012 2.20170 A14 2.04068 0.00001 -0.00007 0.00008 0.00002 2.04070 A15 2.04093 -0.00002 -0.00006 -0.00008 -0.00014 2.04079 A16 2.06815 -0.00001 0.00004 -0.00008 -0.00004 2.06811 A17 1.96712 0.00001 0.00012 -0.00004 0.00007 1.96719 A18 1.66555 0.00000 -0.00026 0.00010 -0.00016 1.66539 A19 2.00427 -0.00000 -0.00004 -0.00001 -0.00005 2.00422 A20 1.88627 0.00000 -0.00012 0.00004 -0.00008 1.88618 A21 1.81832 0.00001 0.00022 0.00005 0.00027 1.81860 A22 1.91389 0.00000 -0.00002 0.00000 -0.00002 1.91387 A23 1.95094 0.00001 0.00002 0.00004 0.00006 1.95101 A24 1.91880 0.00000 -0.00006 0.00000 -0.00005 1.91875 A25 1.89209 -0.00001 0.00003 -0.00003 -0.00000 1.89209 A26 1.88803 -0.00000 0.00002 -0.00001 0.00001 1.88803 A27 1.89882 -0.00000 0.00001 -0.00001 -0.00000 1.89881 D1 -2.89236 -0.00001 -0.00009 -0.00055 -0.00064 -2.89300 D2 -1.02769 -0.00000 -0.00009 -0.00006 -0.00016 -1.02784 D3 0.99298 0.00000 0.00016 0.00007 0.00023 0.99322 D4 -0.79362 -0.00001 -0.00004 -0.00051 -0.00055 -0.79417 D5 1.07105 0.00000 -0.00004 -0.00002 -0.00006 1.07099 D6 3.09172 0.00001 0.00021 0.00011 0.00033 3.09205 D7 1.31707 -0.00001 -0.00006 -0.00050 -0.00056 1.31651 D8 -3.10145 0.00000 -0.00006 -0.00001 -0.00007 -3.10152 D9 -1.08078 0.00001 0.00020 0.00012 0.00032 -1.08046 D10 -2.60730 0.00002 0.00146 0.00044 0.00190 -2.60540 D11 0.53444 0.00002 0.00141 0.00028 0.00169 0.53613 D12 1.68732 0.00001 0.00165 0.00001 0.00166 1.68898 D13 -1.45412 0.00001 0.00160 -0.00015 0.00145 -1.45268 D14 -0.19442 -0.00001 0.00109 -0.00023 0.00086 -0.19355 D15 2.94732 -0.00001 0.00105 -0.00040 0.00065 2.94797 D16 -2.60571 0.00001 0.00029 0.00004 0.00033 -2.60537 D17 -0.19400 -0.00000 0.00043 -0.00013 0.00030 -0.19370 D18 1.68837 0.00001 0.00059 -0.00004 0.00055 1.68892 D19 0.53574 0.00001 0.00034 0.00021 0.00055 0.53629 D20 2.94745 -0.00000 0.00048 0.00003 0.00051 2.94796 D21 -1.45336 0.00001 0.00064 0.00012 0.00076 -1.45261 D22 -2.89309 -0.00000 0.00030 -0.00022 0.00007 -2.89302 D23 -0.79424 -0.00000 0.00034 -0.00023 0.00010 -0.79414 D24 1.31642 -0.00000 0.00032 -0.00021 0.00011 1.31652 D25 0.99325 0.00000 0.00009 -0.00003 0.00006 0.99331 D26 3.09210 0.00000 0.00013 -0.00004 0.00009 3.09219 D27 -1.08043 0.00000 0.00012 -0.00002 0.00009 -1.08033 D28 -1.02763 -0.00000 -0.00008 -0.00012 -0.00020 -1.02783 D29 1.07122 -0.00000 -0.00004 -0.00013 -0.00017 1.07105 D30 -3.10131 -0.00000 -0.00006 -0.00011 -0.00017 -3.10148 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002868 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-7.874100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018661 0.006687 -0.025613 2 6 0 0.045707 -0.218758 1.490000 3 6 0 1.310635 -0.061973 2.153131 4 6 0 1.746302 -0.769033 3.325535 5 6 0 2.705157 -0.062672 4.291841 6 1 0 3.136508 -0.790333 4.976862 7 1 0 3.518014 0.436431 3.762857 8 1 0 2.161864 0.677667 4.879869 9 1 0 0.938960 -1.326908 3.806105 10 1 0 2.330004 -1.554547 2.765419 11 1 0 2.007393 0.663840 1.725125 12 1 0 -0.449151 0.659356 1.995466 13 1 0 -0.514478 -1.085355 1.849405 14 1 0 -1.057039 0.101989 -0.337872 15 1 0 0.514851 0.910202 -0.323443 16 1 0 0.416467 -0.846290 -0.547282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533640 0.000000 3 C 2.553168 1.436791 0.000000 4 C 3.866139 2.562033 1.436757 0.000000 5 C 5.105331 3.866180 2.553188 1.533654 0.000000 6 H 5.967837 4.694459 3.440606 2.158704 1.088488 7 H 5.200505 4.201436 2.777075 2.187089 1.090718 8 H 5.410052 4.095474 2.950722 2.163697 1.090434 9 H 4.168642 2.718500 2.114362 1.092691 2.225687 10 H 3.967812 2.937522 1.908346 1.127595 2.167117 11 H 2.757141 2.163903 1.093373 2.163932 2.757304 12 H 2.167039 1.127592 1.908408 2.937583 3.967911 13 H 2.225777 1.092689 2.114379 2.718482 4.168623 14 H 1.088493 2.158714 3.440620 4.694460 5.967870 15 H 1.090722 2.187058 2.777015 4.201350 5.200458 16 H 1.090433 2.163742 2.950750 4.095503 5.410108 6 7 8 9 10 6 H 0.000000 7 H 1.767570 0.000000 8 H 1.764755 1.773431 0.000000 9 H 2.547116 3.124541 2.582011 0.000000 10 H 2.474864 2.523935 3.079278 1.752099 0.000000 11 H 3.736751 2.546771 3.158554 3.071661 2.471341 12 H 4.883366 4.348766 3.890696 3.024981 3.635642 13 H 4.816401 4.715731 4.410755 2.449389 3.024946 14 H 6.828504 6.152962 6.157724 4.816463 4.883297 15 H 6.152896 5.093260 5.462708 4.715686 4.348659 16 H 6.157753 5.462808 5.901087 4.410893 3.890661 11 12 13 14 15 11 H 0.000000 12 H 2.471379 0.000000 13 H 3.071638 1.752032 0.000000 14 H 3.736627 2.474804 2.547222 0.000000 15 H 2.546568 2.523799 3.124585 1.767555 0.000000 16 H 3.158382 3.079259 2.582232 1.764739 1.773428 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 2.549001 0.280730 0.136492 2 6 0 1.250247 -0.421118 -0.279078 3 6 0 -0.000002 0.229546 -0.000004 4 6 0 -1.250234 -0.421044 0.279139 5 6 0 -2.549024 0.280712 -0.136527 6 1 0 -3.395811 -0.195540 0.354331 7 1 0 -2.543083 1.337105 0.134883 8 1 0 -2.688934 0.195763 -1.214607 9 1 0 -1.222481 -1.493987 0.074206 10 1 0 -1.158502 -0.351257 1.400828 11 1 0 0.000073 1.322919 -0.000018 12 1 0 1.158589 -0.351427 -1.400776 13 1 0 1.222411 -1.494057 -0.074149 14 1 0 3.395825 -0.195546 -0.354290 15 1 0 2.543015 1.337076 -0.135119 16 1 0 2.688972 0.196000 1.214580 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0034998 1.9469791 1.8922961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5408127018 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= 2.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000006 -0.000009 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.908037349 A.U. after 7 cycles NFock= 7 Conv=0.30D-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 -0.000000818 -0.000005897 -0.000002082 2 6 -0.000012083 0.000029002 0.000018412 3 6 -0.000009903 0.000004646 -0.000019905 4 6 0.000019011 -0.000019721 0.000007911 5 6 -0.000010241 0.000000233 -0.000007630 6 1 0.000002169 0.000000657 0.000001399 7 1 0.000002441 -0.000000079 0.000001678 8 1 0.000001195 0.000000715 0.000001062 9 1 -0.000001907 0.000002075 -0.000000567 10 1 -0.000004510 0.000004824 0.000005511 11 1 0.000002958 0.000000615 0.000004267 12 1 0.000006604 -0.000005631 -0.000000658 13 1 0.000003512 -0.000008591 -0.000010916 14 1 0.000001093 0.000000305 0.000000990 15 1 -0.000001407 -0.000001381 -0.000001661 16 1 0.000001886 -0.000001771 0.000002190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029002 RMS 0.000008276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015535 RMS 0.000003775 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -9.98D-08 DEPred=-7.87D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.08D-03 DXMaxT set to 9.23D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00220 0.00321 0.00575 0.01522 Eigenvalues --- 0.02173 0.02947 0.04834 0.05288 0.05390 Eigenvalues --- 0.05434 0.05654 0.05693 0.08097 0.08947 Eigenvalues --- 0.12159 0.13970 0.15702 0.15923 0.15962 Eigenvalues --- 0.16005 0.16021 0.16105 0.16812 0.19384 Eigenvalues --- 0.20604 0.21778 0.26393 0.27081 0.31283 Eigenvalues --- 0.32214 0.33815 0.34499 0.34727 0.34793 Eigenvalues --- 0.34818 0.34895 0.34994 0.35013 0.35112 Eigenvalues --- 0.38870 0.39956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.64972467D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46360 -0.70951 0.24591 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011858 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 -0.00000 0.00002 0.00000 0.00002 2.89818 R2 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R3 2.06117 -0.00000 -0.00000 -0.00000 -0.00001 2.06116 R4 2.06062 0.00000 0.00000 -0.00000 0.00000 2.06062 R5 2.71514 -0.00000 -0.00001 0.00002 0.00001 2.71515 R6 2.13084 -0.00001 -0.00003 -0.00003 -0.00006 2.13078 R7 2.06488 0.00000 0.00002 -0.00001 0.00001 2.06489 R8 2.71508 0.00002 0.00004 0.00001 0.00005 2.71513 R9 2.06618 0.00000 0.00001 -0.00000 0.00000 2.06618 R10 2.89819 -0.00000 0.00001 -0.00000 0.00000 2.89819 R11 2.06489 0.00000 -0.00001 0.00000 -0.00000 2.06488 R12 2.13085 -0.00001 -0.00004 -0.00001 -0.00005 2.13080 R13 2.05694 0.00000 0.00000 0.00000 0.00000 2.05695 R14 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R15 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 A1 1.91390 -0.00000 -0.00004 0.00002 -0.00002 1.91388 A2 1.95098 0.00000 0.00008 -0.00002 0.00005 1.95103 A3 1.91883 -0.00001 -0.00006 0.00001 -0.00005 1.91877 A4 1.89205 -0.00000 0.00002 -0.00001 0.00000 1.89205 A5 1.88800 0.00000 0.00002 -0.00000 0.00002 1.88802 A6 1.89881 0.00000 -0.00001 0.00001 0.00000 1.89881 A7 2.06806 0.00000 -0.00001 -0.00003 -0.00005 2.06801 A8 1.88610 0.00001 0.00013 -0.00000 0.00013 1.88623 A9 2.00437 -0.00001 -0.00017 -0.00000 -0.00017 2.00420 A10 1.66543 -0.00000 0.00012 0.00003 0.00015 1.66558 A11 1.96717 0.00000 -0.00005 -0.00000 -0.00005 1.96713 A12 1.81850 0.00000 0.00008 0.00002 0.00010 1.81861 A13 2.20170 -0.00000 0.00001 -0.00001 0.00000 2.20170 A14 2.04070 0.00001 0.00005 0.00001 0.00005 2.04075 A15 2.04079 -0.00000 -0.00006 0.00000 -0.00005 2.04074 A16 2.06811 -0.00001 -0.00008 -0.00000 -0.00008 2.06803 A17 1.96719 0.00000 -0.00002 -0.00001 -0.00003 1.96716 A18 1.66539 0.00000 0.00009 0.00001 0.00010 1.66550 A19 2.00422 0.00000 -0.00002 0.00001 -0.00001 2.00421 A20 1.88618 0.00000 0.00000 0.00001 0.00001 1.88620 A21 1.81860 -0.00000 0.00008 -0.00002 0.00006 1.81866 A22 1.91387 0.00000 -0.00001 0.00001 0.00001 1.91388 A23 1.95101 0.00000 0.00003 -0.00000 0.00002 1.95103 A24 1.91875 0.00000 0.00000 0.00001 0.00001 1.91876 A25 1.89209 -0.00000 -0.00002 -0.00001 -0.00003 1.89206 A26 1.88803 -0.00000 -0.00000 -0.00001 -0.00001 1.88803 A27 1.89881 -0.00000 -0.00000 -0.00000 -0.00001 1.89881 D1 -2.89300 -0.00000 -0.00026 -0.00008 -0.00033 -2.89334 D2 -1.02784 -0.00000 -0.00003 -0.00006 -0.00009 -1.02793 D3 0.99322 0.00000 0.00006 -0.00003 0.00003 0.99324 D4 -0.79417 -0.00000 -0.00021 -0.00009 -0.00031 -0.79448 D5 1.07099 -0.00000 0.00001 -0.00007 -0.00006 1.07093 D6 3.09205 0.00000 0.00010 -0.00005 0.00005 3.09210 D7 1.31651 -0.00000 -0.00022 -0.00009 -0.00031 1.31620 D8 -3.10152 -0.00000 0.00001 -0.00007 -0.00006 -3.10158 D9 -1.08046 0.00000 0.00009 -0.00004 0.00005 -1.08041 D10 -2.60540 0.00001 0.00023 -0.00002 0.00021 -2.60519 D11 0.53613 0.00001 0.00020 0.00007 0.00027 0.53639 D12 1.68898 -0.00000 0.00001 -0.00002 -0.00001 1.68897 D13 -1.45268 0.00000 -0.00002 0.00006 0.00004 -1.45264 D14 -0.19355 -0.00001 -0.00012 -0.00006 -0.00019 -0.19374 D15 2.94797 -0.00000 -0.00015 0.00002 -0.00013 2.94784 D16 -2.60537 0.00000 0.00023 -0.00002 0.00022 -2.60515 D17 -0.19370 -0.00000 0.00008 -0.00002 0.00005 -0.19364 D18 1.68892 0.00000 0.00020 -0.00004 0.00016 1.68908 D19 0.53629 0.00000 0.00026 -0.00010 0.00016 0.53645 D20 2.94796 -0.00000 0.00010 -0.00010 0.00000 2.94796 D21 -1.45261 -0.00000 0.00023 -0.00012 0.00011 -1.45250 D22 -2.89302 -0.00000 -0.00017 -0.00005 -0.00022 -2.89323 D23 -0.79414 -0.00000 -0.00018 -0.00005 -0.00023 -0.79437 D24 1.31652 -0.00000 -0.00016 -0.00005 -0.00022 1.31631 D25 0.99331 0.00000 -0.00001 -0.00003 -0.00004 0.99327 D26 3.09219 0.00000 -0.00002 -0.00004 -0.00006 3.09213 D27 -1.08033 0.00000 -0.00000 -0.00004 -0.00004 -1.08038 D28 -1.02783 0.00000 -0.00009 -0.00002 -0.00012 -1.02795 D29 1.07105 -0.00000 -0.00010 -0.00003 -0.00013 1.07092 D30 -3.10148 0.00000 -0.00009 -0.00003 -0.00012 -3.10159 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-7.695340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4368 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1276 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4368 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0934 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5337 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1276 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0885 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.6583 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.7827 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9406 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.4065 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.1747 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.7936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.491 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.0656 -DE/DX = 0.0 ! ! A9 A(1,2,13) 114.8421 -DE/DX = 0.0 ! ! A10 A(3,2,12) 95.4224 -DE/DX = 0.0 ! ! A11 A(3,2,13) 112.7107 -DE/DX = 0.0 ! ! A12 A(12,2,13) 104.1926 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.1481 -DE/DX = 0.0 ! ! A14 A(2,3,11) 116.9233 -DE/DX = 0.0 ! ! A15 A(4,3,11) 116.9286 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4938 -DE/DX = 0.0 ! ! A17 A(3,4,9) 112.7117 -DE/DX = 0.0 ! ! A18 A(3,4,10) 95.4199 -DE/DX = 0.0 ! ! A19 A(5,4,9) 114.8333 -DE/DX = 0.0 ! ! A20 A(5,4,10) 108.0704 -DE/DX = 0.0 ! ! A21 A(9,4,10) 104.1979 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.6569 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.7845 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.936 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.4085 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.1764 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.7941 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -165.757 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -58.8912 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 56.907 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -45.5027 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 61.3631 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 177.1613 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 75.4305 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -177.7037 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -61.9056 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -149.2785 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 30.7178 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) 96.7714 -DE/DX = 0.0 ! ! D13 D(12,2,3,11) -83.2324 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -11.0899 -DE/DX = 0.0 ! ! D15 D(13,2,3,11) 168.9064 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -149.2767 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -11.0981 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 96.7681 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 30.727 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) 168.9057 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -83.2282 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -165.7577 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -45.5007 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 75.4312 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 56.9125 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 177.1695 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -61.8986 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -58.8904 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 61.3666 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -177.7015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018661 0.006687 -0.025613 2 6 0 0.045707 -0.218758 1.490000 3 6 0 1.310635 -0.061973 2.153131 4 6 0 1.746302 -0.769033 3.325535 5 6 0 2.705157 -0.062672 4.291841 6 1 0 3.136508 -0.790333 4.976862 7 1 0 3.518014 0.436431 3.762857 8 1 0 2.161864 0.677667 4.879869 9 1 0 0.938960 -1.326908 3.806105 10 1 0 2.330004 -1.554547 2.765419 11 1 0 2.007393 0.663840 1.725125 12 1 0 -0.449151 0.659356 1.995466 13 1 0 -0.514478 -1.085355 1.849405 14 1 0 -1.057039 0.101989 -0.337872 15 1 0 0.514851 0.910202 -0.323443 16 1 0 0.416467 -0.846290 -0.547282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533640 0.000000 3 C 2.553168 1.436791 0.000000 4 C 3.866139 2.562033 1.436757 0.000000 5 C 5.105331 3.866180 2.553188 1.533654 0.000000 6 H 5.967837 4.694459 3.440606 2.158704 1.088488 7 H 5.200505 4.201436 2.777075 2.187089 1.090718 8 H 5.410052 4.095474 2.950722 2.163697 1.090434 9 H 4.168642 2.718500 2.114362 1.092691 2.225687 10 H 3.967812 2.937522 1.908346 1.127595 2.167117 11 H 2.757141 2.163903 1.093373 2.163932 2.757304 12 H 2.167039 1.127592 1.908408 2.937583 3.967911 13 H 2.225777 1.092689 2.114379 2.718482 4.168623 14 H 1.088493 2.158714 3.440620 4.694460 5.967870 15 H 1.090722 2.187058 2.777015 4.201350 5.200458 16 H 1.090433 2.163742 2.950750 4.095503 5.410108 6 7 8 9 10 6 H 0.000000 7 H 1.767570 0.000000 8 H 1.764755 1.773431 0.000000 9 H 2.547116 3.124541 2.582011 0.000000 10 H 2.474864 2.523935 3.079278 1.752099 0.000000 11 H 3.736751 2.546771 3.158554 3.071661 2.471341 12 H 4.883366 4.348766 3.890696 3.024981 3.635642 13 H 4.816401 4.715731 4.410755 2.449389 3.024946 14 H 6.828504 6.152962 6.157724 4.816463 4.883297 15 H 6.152896 5.093260 5.462708 4.715686 4.348659 16 H 6.157753 5.462808 5.901087 4.410893 3.890661 11 12 13 14 15 11 H 0.000000 12 H 2.471379 0.000000 13 H 3.071638 1.752032 0.000000 14 H 3.736627 2.474804 2.547222 0.000000 15 H 2.546568 2.523799 3.124585 1.767555 0.000000 16 H 3.158382 3.079259 2.582232 1.764739 1.773428 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 2.549001 0.280730 0.136492 2 6 0 1.250247 -0.421118 -0.279078 3 6 0 -0.000002 0.229546 -0.000004 4 6 0 -1.250234 -0.421044 0.279139 5 6 0 -2.549024 0.280712 -0.136527 6 1 0 -3.395811 -0.195540 0.354331 7 1 0 -2.543083 1.337105 0.134883 8 1 0 -2.688934 0.195763 -1.214607 9 1 0 -1.222481 -1.493987 0.074206 10 1 0 -1.158502 -0.351257 1.400828 11 1 0 0.000073 1.322919 -0.000018 12 1 0 1.158589 -0.351427 -1.400776 13 1 0 1.222411 -1.494057 -0.074149 14 1 0 3.395825 -0.195546 -0.354290 15 1 0 2.543015 1.337076 -0.135119 16 1 0 2.688972 0.196000 1.214580 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0034998 1.9469791 1.8922961 ********************************************************************** 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 -- -10.48648 -10.39865 -10.39864 -10.34330 -10.34330 Alpha occ. eigenvalues -- -1.06247 -0.97571 -0.88377 -0.82718 -0.79429 Alpha occ. eigenvalues -- -0.67628 -0.66769 -0.66724 -0.62659 -0.58761 Alpha occ. eigenvalues -- -0.57617 -0.55441 -0.55351 -0.54189 -0.54140 Alpha virt. eigenvalues -- -0.32240 -0.15585 -0.13278 -0.12768 -0.11792 Alpha virt. eigenvalues -- -0.09543 -0.09334 -0.09025 -0.07498 -0.07078 Alpha virt. eigenvalues -- -0.05320 -0.04711 -0.03893 -0.03781 -0.03551 Alpha virt. eigenvalues -- -0.02893 -0.01610 -0.00743 -0.00244 0.00341 Alpha virt. eigenvalues -- 0.00357 0.02017 0.03162 0.04030 0.04835 Alpha virt. eigenvalues -- 0.05911 0.06193 0.07746 0.08462 0.08793 Alpha virt. eigenvalues -- 0.10228 0.10783 0.11681 0.12835 0.14214 Alpha virt. eigenvalues -- 0.14658 0.22823 0.22929 0.24240 0.25133 Alpha virt. eigenvalues -- 0.27350 0.27384 0.30282 0.31584 0.32671 Alpha virt. eigenvalues -- 0.34448 0.34733 0.36919 0.37821 0.37973 Alpha virt. eigenvalues -- 0.39044 0.39433 0.43715 0.44358 0.44790 Alpha virt. eigenvalues -- 0.45494 0.47000 0.49323 0.50330 0.50406 Alpha virt. eigenvalues -- 0.50868 0.52689 0.52813 0.57299 0.57997 Alpha virt. eigenvalues -- 0.60495 0.65158 0.66417 0.69456 0.70437 Alpha virt. eigenvalues -- 0.71345 0.73621 0.75329 0.80563 0.82006 Alpha virt. eigenvalues -- 0.83833 0.87799 0.90478 0.94168 0.99736 Alpha virt. eigenvalues -- 1.00825 1.01374 1.02558 1.08932 1.10796 Alpha virt. eigenvalues -- 1.11890 1.14419 1.16690 1.16904 1.20107 Alpha virt. eigenvalues -- 1.23964 1.29621 1.29717 1.35204 1.48839 Alpha virt. eigenvalues -- 1.48983 1.54758 1.56383 1.57227 1.61857 Alpha virt. eigenvalues -- 1.64758 1.66036 1.74410 1.78930 1.80939 Alpha virt. eigenvalues -- 1.87667 1.87772 1.94179 1.96322 1.99759 Alpha virt. eigenvalues -- 2.01308 2.05507 2.06954 2.09128 2.09734 Alpha virt. eigenvalues -- 2.12016 2.13993 2.18139 2.18697 2.20766 Alpha virt. eigenvalues -- 2.21829 2.26393 2.27955 2.32207 2.32577 Alpha virt. eigenvalues -- 2.38364 2.44997 2.47351 2.48952 2.52622 Alpha virt. eigenvalues -- 2.54774 2.55288 2.57844 2.63953 2.64586 Alpha virt. eigenvalues -- 2.69013 2.73286 2.81253 2.88934 2.95540 Alpha virt. eigenvalues -- 2.98236 3.01389 3.05674 3.07691 3.09616 Alpha virt. eigenvalues -- 3.12170 3.15359 3.15950 3.18504 3.23679 Alpha virt. eigenvalues -- 3.25330 3.25340 3.25709 3.27525 3.28774 Alpha virt. eigenvalues -- 3.31614 3.32561 3.35057 3.37585 3.42122 Alpha virt. eigenvalues -- 3.43794 3.51824 3.52572 3.58366 3.58625 Alpha virt. eigenvalues -- 3.71086 3.97230 3.99748 4.06281 4.07156 Alpha virt. eigenvalues -- 4.07772 4.08290 4.20544 4.20634 4.35470 Alpha virt. eigenvalues -- 4.60534 23.56900 23.70497 23.72685 23.84831 Alpha virt. eigenvalues -- 23.87817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078413 0.214453 -0.017296 -0.020907 0.008652 0.000147 2 C 0.214453 5.219935 0.237848 -0.051411 -0.020907 0.000785 3 C -0.017296 0.237848 4.919933 0.237807 -0.017294 0.010443 4 C -0.020907 -0.051411 0.237807 5.219977 0.214460 -0.024786 5 C 0.008652 -0.020907 -0.017294 0.214460 5.078399 0.396885 6 H 0.000147 0.000785 0.010443 -0.024786 0.396885 0.493951 7 H -0.000001 0.014864 -0.011848 -0.048678 0.413836 -0.020184 8 H -0.000714 -0.016025 -0.006285 -0.021372 0.417232 -0.019780 9 H 0.003717 0.016332 -0.064646 0.401471 -0.012716 -0.002254 10 H -0.007914 -0.029649 0.019962 0.382541 -0.043087 -0.005830 11 H 0.002363 -0.022006 0.366450 -0.021993 0.002360 -0.000141 12 H -0.043094 0.382557 0.019953 -0.029650 -0.007913 0.000002 13 H -0.012702 0.401454 -0.064634 0.016333 0.003717 -0.000016 14 H 0.396885 -0.024783 0.010441 0.000785 0.000147 -0.000000 15 H 0.413826 -0.048665 -0.011859 0.014868 -0.000001 0.000000 16 H 0.417242 -0.021391 -0.006274 -0.016026 -0.000714 -0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000714 0.003717 -0.007914 0.002363 -0.043094 2 C 0.014864 -0.016025 0.016332 -0.029649 -0.022006 0.382557 3 C -0.011848 -0.006285 -0.064646 0.019962 0.366450 0.019953 4 C -0.048678 -0.021372 0.401471 0.382541 -0.021993 -0.029650 5 C 0.413836 0.417232 -0.012716 -0.043087 0.002360 -0.007913 6 H -0.020184 -0.019780 -0.002254 -0.005830 -0.000141 0.000002 7 H 0.520066 -0.025229 0.004927 -0.003900 0.004707 -0.000038 8 H -0.025229 0.501937 -0.004339 0.004829 -0.000074 0.000508 9 H 0.004927 -0.004339 0.492051 -0.021422 0.005104 -0.001164 10 H -0.003900 0.004829 -0.021422 0.470445 -0.001844 0.001531 11 H 0.004707 -0.000074 0.005104 -0.001844 0.469112 -0.001843 12 H -0.000038 0.000508 -0.001164 0.001531 -0.001843 0.470449 13 H 0.000027 -0.000017 0.005823 -0.001164 0.005104 -0.021424 14 H 0.000000 -0.000000 -0.000016 0.000002 -0.000141 -0.005831 15 H 0.000002 -0.000002 0.000027 -0.000038 0.004708 -0.003903 16 H -0.000002 0.000004 -0.000017 0.000508 -0.000074 0.004829 13 14 15 16 1 C -0.012702 0.396885 0.413826 0.417242 2 C 0.401454 -0.024783 -0.048665 -0.021391 3 C -0.064634 0.010441 -0.011859 -0.006274 4 C 0.016333 0.000785 0.014868 -0.016026 5 C 0.003717 0.000147 -0.000001 -0.000714 6 H -0.000016 -0.000000 0.000000 -0.000000 7 H 0.000027 0.000000 0.000002 -0.000002 8 H -0.000017 -0.000000 -0.000002 0.000004 9 H 0.005823 -0.000016 0.000027 -0.000017 10 H -0.001164 0.000002 -0.000038 0.000508 11 H 0.005104 -0.000141 0.004708 -0.000074 12 H -0.021424 -0.005831 -0.003903 0.004829 13 H 0.492042 -0.002254 0.004926 -0.004336 14 H -0.002254 0.493950 -0.020185 -0.019781 15 H 0.004926 -0.020185 0.520072 -0.025229 16 H -0.004336 -0.019781 -0.025229 0.501934 Mulliken charges: 1 1 C -0.433068 2 C -0.253390 3 C 0.377299 4 C -0.253418 5 C -0.433054 6 H 0.170778 7 H 0.151453 8 H 0.169327 9 H 0.177123 10 H 0.235030 11 H 0.188209 12 H 0.235031 13 H 0.177123 14 H 0.170779 15 H 0.151453 16 H 0.169326 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058490 2 C 0.158765 3 C 0.565507 4 C 0.158734 5 C 0.058504 Electronic spatial extent (au): = 678.5057 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.1130 Z= -0.0000 Tot= 0.1130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8121 YY= -28.0136 ZZ= -28.3327 XY= 0.0001 XZ= -1.5165 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5740 YY= -3.6275 ZZ= -3.9465 XY= 0.0001 XZ= -1.5165 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.2106 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.8014 XXZ= -0.0001 XZZ= -0.0001 YZZ= -0.9845 YYZ= -0.0004 XYZ= 1.1660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -625.1024 YYYY= -77.3540 ZZZZ= -55.3874 XXXY= 0.0009 XXXZ= -5.3369 YYYX= -0.0006 YYYZ= -0.0004 ZZZX= -1.1184 ZZZY= 0.0010 XXYY= -132.1113 XXZZ= -125.5265 YYZZ= -27.5844 XXYZ= 0.0006 YYXZ= -2.0923 ZZXY= 0.0006 N-N= 1.765408127018D+02 E-N=-7.997710598256D+02 KE= 1.959190601598D+02 B after Tr= -0.026710 0.096705 0.023314 Rot= 0.999915 0.000798 -0.003145 0.012663 Ang= 1.50 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,3,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=1.53364031 B2=1.43679077 B3=1.43675677 B4=1.53365413 B5=1.08848817 B6=1.09071767 B7=1.0904343 B8=1.09269105 B9=1.12759496 B10=1.09337284 B11=1.12759204 B12=1.09268888 B13=1.08849339 B14=1.09072247 B15=1.09043338 A1=118.4909713 A2=126.1480527 A3=118.49375801 A4=109.65687182 A5=111.78454211 A6=109.93603429 A7=112.71170899 A8=95.41988025 A9=116.923315 A10=108.06558038 A11=114.84205977 A12=109.65828939 A13=111.7827104 A14=109.94058381 D1=-149.27849353 D2=-149.27672192 D3=-165.7577418 D4=-45.50072844 D5=75.43121533 D6=-11.09809935 D7=96.7680823 D8=30.71775229 D9=106.86580129 D10=-137.33601265 D11=-165.75695379 D12=-45.50272962 D13=75.4304619 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\21-A ug-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H11(+1) 3-pentyl carboca tion C2\\1,1\C,-0.0186608403,0.0066872086,-0.0256129928\C,0.0457069498 ,-0.2187577613,1.4900004016\C,1.3106354129,-0.0619727276,2.1531309675\ C,1.7463021145,-0.7690327096,3.3255347926\C,2.7051569087,-0.0626721328 ,4.2918407505\H,3.13650752,-0.7903325535,4.9768615288\H,3.5180142897,0 .4364311983,3.7628570321\H,2.1618635063,0.6776666156,4.8798694674\H,0. 9389601732,-1.3269078472,3.8061053358\H,2.3300037636,-1.5545469076,2.7 654185416\H,2.007393201,0.663839659,1.7251249844\H,-0.4491513862,0.659 3557351,1.9954662472\H,-0.5144778464,-1.0853546297,1.8494052519\H,-1.0 570390816,0.1019894316,-0.3378724624\H,0.5148505023,0.9102018204,-0.32 34426366\H,0.4164665081,-0.8462900501,-0.5472823783\\Version=ES64L-G16 RevC.01\State=1-A\HF=-196.9080373\RMSD=3.046e-09\RMSF=8.276e-06\Dipole =-0.02834,-0.029521,0.0174175\Quadrupole=0.5404298,-2.7150967,2.174666 9,-0.6626194,4.1473691,-1.1094856\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 29 minutes 46.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 56.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 21 21:06:55 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-1704971/273153/Gau-373575.chk" --------------------------------- C5H11(+1) 3-pentyl carbocation C2 --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0186608403,0.0066872086,-0.0256129928 C,0,0.0457069498,-0.2187577613,1.4900004016 C,0,1.3106354129,-0.0619727276,2.1531309675 C,0,1.7463021145,-0.7690327096,3.3255347926 C,0,2.7051569087,-0.0626721328,4.2918407505 H,0,3.13650752,-0.7903325535,4.9768615288 H,0,3.5180142897,0.4364311983,3.7628570321 H,0,2.1618635063,0.6776666156,4.8798694674 H,0,0.9389601732,-1.3269078472,3.8061053358 H,0,2.3300037636,-1.5545469076,2.7654185416 H,0,2.007393201,0.663839659,1.7251249844 H,0,-0.4491513862,0.6593557351,1.9954662472 H,0,-0.5144778464,-1.0853546297,1.8494052519 H,0,-1.0570390816,0.1019894316,-0.3378724624 H,0,0.5148505023,0.9102018204,-0.3234426366 H,0,0.4164665081,-0.8462900501,-0.5472823783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4368 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1276 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4368 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5337 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1276 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.0904 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 109.6583 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.7827 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.9406 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 108.4065 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 108.1747 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.7936 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.491 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 108.0656 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 114.8421 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 95.4224 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 112.7107 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 104.1926 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 126.1481 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 116.9233 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 116.9286 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.4938 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 112.7117 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 95.4199 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 114.8333 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 108.0704 calculate D2E/DX2 analytically ! ! A21 A(9,4,10) 104.1979 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 109.6569 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 111.7845 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 109.936 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 108.4085 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 108.1764 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 108.7941 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -165.757 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,12) -58.8912 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 56.907 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -45.5027 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,12) 61.3631 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 177.1613 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 75.4305 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) -177.7037 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -61.9056 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -149.2785 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 30.7178 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) 96.7714 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,11) -83.2324 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,4) -11.0899 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,11) 168.9064 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -149.2767 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -11.0981 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 96.7681 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 30.727 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,9) 168.9057 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,10) -83.2282 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -165.7577 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,7) -45.5007 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) 75.4312 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 56.9125 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,7) 177.1695 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,8) -61.8986 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -58.8904 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,7) 61.3666 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,8) -177.7015 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 -0.018661 0.006687 -0.025613 2 6 0 0.045707 -0.218758 1.490000 3 6 0 1.310635 -0.061973 2.153131 4 6 0 1.746302 -0.769033 3.325535 5 6 0 2.705157 -0.062672 4.291841 6 1 0 3.136508 -0.790333 4.976862 7 1 0 3.518014 0.436431 3.762857 8 1 0 2.161864 0.677667 4.879869 9 1 0 0.938960 -1.326908 3.806105 10 1 0 2.330004 -1.554547 2.765419 11 1 0 2.007393 0.663840 1.725125 12 1 0 -0.449151 0.659356 1.995466 13 1 0 -0.514478 -1.085355 1.849405 14 1 0 -1.057039 0.101989 -0.337872 15 1 0 0.514851 0.910202 -0.323443 16 1 0 0.416467 -0.846290 -0.547282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533640 0.000000 3 C 2.553168 1.436791 0.000000 4 C 3.866139 2.562033 1.436757 0.000000 5 C 5.105331 3.866180 2.553188 1.533654 0.000000 6 H 5.967837 4.694459 3.440606 2.158704 1.088488 7 H 5.200505 4.201436 2.777075 2.187089 1.090718 8 H 5.410052 4.095474 2.950722 2.163697 1.090434 9 H 4.168642 2.718500 2.114362 1.092691 2.225687 10 H 3.967812 2.937522 1.908346 1.127595 2.167117 11 H 2.757141 2.163903 1.093373 2.163932 2.757304 12 H 2.167039 1.127592 1.908408 2.937583 3.967911 13 H 2.225777 1.092689 2.114379 2.718482 4.168623 14 H 1.088493 2.158714 3.440620 4.694460 5.967870 15 H 1.090722 2.187058 2.777015 4.201350 5.200458 16 H 1.090433 2.163742 2.950750 4.095503 5.410108 6 7 8 9 10 6 H 0.000000 7 H 1.767570 0.000000 8 H 1.764755 1.773431 0.000000 9 H 2.547116 3.124541 2.582011 0.000000 10 H 2.474864 2.523935 3.079278 1.752099 0.000000 11 H 3.736751 2.546771 3.158554 3.071661 2.471341 12 H 4.883366 4.348766 3.890696 3.024981 3.635642 13 H 4.816401 4.715731 4.410755 2.449389 3.024946 14 H 6.828504 6.152962 6.157724 4.816463 4.883297 15 H 6.152896 5.093260 5.462708 4.715686 4.348659 16 H 6.157753 5.462808 5.901087 4.410893 3.890661 11 12 13 14 15 11 H 0.000000 12 H 2.471379 0.000000 13 H 3.071638 1.752032 0.000000 14 H 3.736627 2.474804 2.547222 0.000000 15 H 2.546568 2.523799 3.124585 1.767555 0.000000 16 H 3.158382 3.079259 2.582232 1.764739 1.773428 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 2.549001 0.280730 0.136492 2 6 0 1.250247 -0.421118 -0.279078 3 6 0 -0.000002 0.229546 -0.000004 4 6 0 -1.250234 -0.421044 0.279139 5 6 0 -2.549024 0.280712 -0.136527 6 1 0 -3.395811 -0.195540 0.354331 7 1 0 -2.543083 1.337105 0.134883 8 1 0 -2.688934 0.195763 -1.214607 9 1 0 -1.222481 -1.493987 0.074206 10 1 0 -1.158502 -0.351257 1.400828 11 1 0 0.000073 1.322919 -0.000018 12 1 0 1.158589 -0.351427 -1.400776 13 1 0 1.222411 -1.494057 -0.074149 14 1 0 3.395825 -0.195546 -0.354290 15 1 0 2.543015 1.337076 -0.135119 16 1 0 2.688972 0.196000 1.214580 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0034998 1.9469791 1.8922961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5408127018 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= 2.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273153/Gau-373575.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) = -196.908037349 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0050 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 0.65115123D+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=222660011. 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= 5.73D+01 4.44D+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= 1.96D+00 2.95D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 2.54D-02 2.69D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 4.49D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 4.16D-08 3.08D-05. 19 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 3.73D-11 9.50D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 3.68D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 59.11 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 -- -10.48648 -10.39865 -10.39864 -10.34330 -10.34330 Alpha occ. eigenvalues -- -1.06247 -0.97571 -0.88377 -0.82718 -0.79429 Alpha occ. eigenvalues -- -0.67628 -0.66769 -0.66724 -0.62659 -0.58761 Alpha occ. eigenvalues -- -0.57617 -0.55441 -0.55351 -0.54189 -0.54140 Alpha virt. eigenvalues -- -0.32240 -0.15585 -0.13278 -0.12768 -0.11792 Alpha virt. eigenvalues -- -0.09543 -0.09334 -0.09025 -0.07498 -0.07078 Alpha virt. eigenvalues -- -0.05320 -0.04711 -0.03893 -0.03781 -0.03551 Alpha virt. eigenvalues -- -0.02893 -0.01610 -0.00743 -0.00244 0.00341 Alpha virt. eigenvalues -- 0.00357 0.02017 0.03162 0.04030 0.04835 Alpha virt. eigenvalues -- 0.05911 0.06193 0.07746 0.08462 0.08793 Alpha virt. eigenvalues -- 0.10228 0.10783 0.11681 0.12835 0.14214 Alpha virt. eigenvalues -- 0.14658 0.22823 0.22929 0.24240 0.25133 Alpha virt. eigenvalues -- 0.27350 0.27384 0.30282 0.31584 0.32671 Alpha virt. eigenvalues -- 0.34448 0.34733 0.36919 0.37821 0.37973 Alpha virt. eigenvalues -- 0.39044 0.39433 0.43715 0.44358 0.44790 Alpha virt. eigenvalues -- 0.45494 0.47000 0.49323 0.50330 0.50406 Alpha virt. eigenvalues -- 0.50868 0.52689 0.52813 0.57299 0.57997 Alpha virt. eigenvalues -- 0.60495 0.65158 0.66417 0.69456 0.70437 Alpha virt. eigenvalues -- 0.71345 0.73621 0.75329 0.80563 0.82006 Alpha virt. eigenvalues -- 0.83833 0.87799 0.90478 0.94168 0.99736 Alpha virt. eigenvalues -- 1.00825 1.01374 1.02558 1.08932 1.10796 Alpha virt. eigenvalues -- 1.11890 1.14419 1.16690 1.16904 1.20107 Alpha virt. eigenvalues -- 1.23964 1.29621 1.29717 1.35204 1.48839 Alpha virt. eigenvalues -- 1.48983 1.54758 1.56383 1.57227 1.61857 Alpha virt. eigenvalues -- 1.64758 1.66036 1.74410 1.78930 1.80939 Alpha virt. eigenvalues -- 1.87667 1.87772 1.94179 1.96322 1.99759 Alpha virt. eigenvalues -- 2.01308 2.05507 2.06954 2.09128 2.09734 Alpha virt. eigenvalues -- 2.12016 2.13993 2.18139 2.18697 2.20766 Alpha virt. eigenvalues -- 2.21829 2.26393 2.27955 2.32207 2.32577 Alpha virt. eigenvalues -- 2.38364 2.44997 2.47351 2.48952 2.52622 Alpha virt. eigenvalues -- 2.54774 2.55288 2.57844 2.63953 2.64586 Alpha virt. eigenvalues -- 2.69013 2.73286 2.81253 2.88934 2.95540 Alpha virt. eigenvalues -- 2.98236 3.01389 3.05674 3.07691 3.09616 Alpha virt. eigenvalues -- 3.12170 3.15359 3.15950 3.18504 3.23679 Alpha virt. eigenvalues -- 3.25330 3.25340 3.25709 3.27525 3.28774 Alpha virt. eigenvalues -- 3.31614 3.32561 3.35057 3.37585 3.42122 Alpha virt. eigenvalues -- 3.43794 3.51824 3.52572 3.58366 3.58625 Alpha virt. eigenvalues -- 3.71086 3.97230 3.99748 4.06281 4.07156 Alpha virt. eigenvalues -- 4.07772 4.08290 4.20544 4.20634 4.35470 Alpha virt. eigenvalues -- 4.60534 23.56900 23.70497 23.72685 23.84831 Alpha virt. eigenvalues -- 23.87817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078412 0.214453 -0.017296 -0.020907 0.008652 0.000147 2 C 0.214453 5.219935 0.237848 -0.051411 -0.020907 0.000785 3 C -0.017296 0.237848 4.919933 0.237807 -0.017294 0.010443 4 C -0.020907 -0.051411 0.237807 5.219977 0.214460 -0.024786 5 C 0.008652 -0.020907 -0.017294 0.214460 5.078399 0.396885 6 H 0.000147 0.000785 0.010443 -0.024786 0.396885 0.493951 7 H -0.000001 0.014864 -0.011848 -0.048678 0.413836 -0.020184 8 H -0.000714 -0.016025 -0.006285 -0.021372 0.417232 -0.019780 9 H 0.003717 0.016332 -0.064646 0.401471 -0.012716 -0.002254 10 H -0.007914 -0.029649 0.019962 0.382541 -0.043087 -0.005830 11 H 0.002363 -0.022006 0.366450 -0.021993 0.002360 -0.000141 12 H -0.043094 0.382557 0.019953 -0.029650 -0.007913 0.000002 13 H -0.012702 0.401454 -0.064634 0.016333 0.003717 -0.000016 14 H 0.396885 -0.024783 0.010441 0.000785 0.000147 -0.000000 15 H 0.413826 -0.048665 -0.011859 0.014868 -0.000001 0.000000 16 H 0.417242 -0.021391 -0.006274 -0.016026 -0.000714 -0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000714 0.003717 -0.007914 0.002363 -0.043094 2 C 0.014864 -0.016025 0.016332 -0.029649 -0.022006 0.382557 3 C -0.011848 -0.006285 -0.064646 0.019962 0.366450 0.019953 4 C -0.048678 -0.021372 0.401471 0.382541 -0.021993 -0.029650 5 C 0.413836 0.417232 -0.012716 -0.043087 0.002360 -0.007913 6 H -0.020184 -0.019780 -0.002254 -0.005830 -0.000141 0.000002 7 H 0.520066 -0.025229 0.004927 -0.003900 0.004707 -0.000038 8 H -0.025229 0.501937 -0.004339 0.004829 -0.000074 0.000508 9 H 0.004927 -0.004339 0.492052 -0.021422 0.005104 -0.001164 10 H -0.003900 0.004829 -0.021422 0.470445 -0.001844 0.001531 11 H 0.004707 -0.000074 0.005104 -0.001844 0.469112 -0.001843 12 H -0.000038 0.000508 -0.001164 0.001531 -0.001843 0.470449 13 H 0.000027 -0.000017 0.005823 -0.001164 0.005104 -0.021424 14 H 0.000000 -0.000000 -0.000016 0.000002 -0.000141 -0.005831 15 H 0.000002 -0.000002 0.000027 -0.000038 0.004708 -0.003903 16 H -0.000002 0.000004 -0.000017 0.000508 -0.000074 0.004829 13 14 15 16 1 C -0.012702 0.396885 0.413826 0.417242 2 C 0.401454 -0.024783 -0.048665 -0.021391 3 C -0.064634 0.010441 -0.011859 -0.006274 4 C 0.016333 0.000785 0.014868 -0.016026 5 C 0.003717 0.000147 -0.000001 -0.000714 6 H -0.000016 -0.000000 0.000000 -0.000000 7 H 0.000027 0.000000 0.000002 -0.000002 8 H -0.000017 -0.000000 -0.000002 0.000004 9 H 0.005823 -0.000016 0.000027 -0.000017 10 H -0.001164 0.000002 -0.000038 0.000508 11 H 0.005104 -0.000141 0.004708 -0.000074 12 H -0.021424 -0.005831 -0.003903 0.004829 13 H 0.492042 -0.002254 0.004926 -0.004336 14 H -0.002254 0.493950 -0.020185 -0.019781 15 H 0.004926 -0.020185 0.520072 -0.025229 16 H -0.004336 -0.019781 -0.025229 0.501934 Mulliken charges: 1 1 C -0.433068 2 C -0.253390 3 C 0.377299 4 C -0.253418 5 C -0.433054 6 H 0.170778 7 H 0.151453 8 H 0.169327 9 H 0.177123 10 H 0.235030 11 H 0.188209 12 H 0.235031 13 H 0.177123 14 H 0.170779 15 H 0.151453 16 H 0.169326 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058490 2 C 0.158765 3 C 0.565507 4 C 0.158734 5 C 0.058504 APT charges: 1 1 C 0.117531 2 C -0.193161 3 C 0.610428 4 C -0.193167 5 C 0.117548 6 H 0.039561 7 H 0.028350 8 H 0.014307 9 H 0.053231 10 H 0.099000 11 H 0.071915 12 H 0.099007 13 H 0.053232 14 H 0.039560 15 H 0.028348 16 H 0.014311 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.199749 2 C -0.040921 3 C 0.682343 4 C -0.040937 5 C 0.199765 Electronic spatial extent (au): = 678.5057 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.1130 Z= -0.0000 Tot= 0.1130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8121 YY= -28.0136 ZZ= -28.3327 XY= 0.0001 XZ= -1.5165 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5740 YY= -3.6275 ZZ= -3.9465 XY= 0.0001 XZ= -1.5165 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.2106 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.8014 XXZ= -0.0001 XZZ= -0.0001 YZZ= -0.9845 YYZ= -0.0004 XYZ= 1.1660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -625.1024 YYYY= -77.3540 ZZZZ= -55.3874 XXXY= 0.0009 XXXZ= -5.3369 YYYX= -0.0006 YYYZ= -0.0004 ZZZX= -1.1184 ZZZY= 0.0010 XXYY= -132.1113 XXZZ= -125.5265 YYZZ= -27.5844 XXYZ= 0.0006 YYXZ= -2.0923 ZZXY= 0.0006 N-N= 1.765408127018D+02 E-N=-7.997710590190D+02 KE= 1.959190597990D+02 Exact polarizability: 79.246 -0.000 50.534 -2.650 0.000 47.539 Approx polarizability: 94.649 -0.000 73.478 -7.084 0.001 73.947 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 --- -12.0708 -5.0726 -4.8221 -0.0006 0.0001 0.0002 Low frequencies --- 77.0075 133.4288 185.0254 Diagonal vibrational polarizability: 15.1235818 8.4079436 4.5032647 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 -- 77.0071 133.4287 185.0254 Red. masses -- 2.2560 1.4961 1.4870 Frc consts -- 0.0079 0.0157 0.0300 IR Inten -- 0.4896 3.5705 1.4522 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.15 -0.02 0.08 -0.05 -0.05 0.09 0.00 2 6 -0.03 0.03 0.07 0.02 -0.06 0.09 0.03 -0.06 0.00 3 6 -0.00 0.00 0.22 -0.00 -0.06 -0.00 -0.00 -0.12 0.00 4 6 -0.03 -0.03 0.07 -0.02 -0.06 -0.09 -0.03 -0.06 -0.00 5 6 0.04 0.00 -0.15 0.02 0.08 0.05 0.05 0.09 -0.00 6 1 -0.06 -0.06 -0.38 -0.02 -0.04 -0.14 0.01 0.40 0.22 7 1 -0.03 -0.03 -0.04 0.02 0.00 0.36 0.31 0.16 -0.28 8 1 0.28 0.11 -0.19 0.06 0.41 0.01 -0.10 -0.15 0.04 9 1 -0.00 -0.01 -0.01 -0.06 -0.03 -0.26 -0.12 -0.06 0.01 10 1 -0.27 -0.08 0.08 -0.01 -0.27 -0.08 -0.02 -0.04 -0.00 11 1 0.01 0.00 0.38 -0.00 -0.06 -0.00 -0.00 -0.12 0.00 12 1 -0.27 0.08 0.08 0.01 -0.27 0.08 0.02 -0.04 0.00 13 1 -0.00 0.01 -0.01 0.06 -0.03 0.26 0.12 -0.06 -0.01 14 1 -0.06 0.06 -0.38 0.02 -0.04 0.14 -0.01 0.40 -0.22 15 1 -0.03 0.03 -0.04 -0.02 0.00 -0.36 -0.31 0.16 0.28 16 1 0.28 -0.11 -0.19 -0.06 0.41 -0.01 0.10 -0.15 -0.04 4 5 6 A A A Frequencies -- 213.1260 217.7690 411.7093 Red. masses -- 1.1544 1.9941 2.5832 Frc consts -- 0.0309 0.0557 0.2580 IR Inten -- 2.1254 0.6083 0.1987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.10 -0.04 -0.04 -0.19 -0.04 -0.01 2 6 0.01 -0.04 0.03 0.01 0.03 0.16 -0.14 -0.01 0.01 3 6 0.00 -0.00 -0.09 0.00 0.08 -0.00 -0.00 0.16 -0.00 4 6 0.01 0.04 0.03 -0.01 0.03 -0.16 0.14 -0.01 -0.01 5 6 -0.01 -0.00 0.01 -0.10 -0.04 0.04 0.19 -0.04 0.01 6 1 -0.02 -0.26 -0.27 0.02 0.04 0.32 0.16 0.05 0.04 7 1 -0.19 -0.09 0.33 -0.04 0.00 -0.13 0.25 -0.02 -0.06 8 1 0.17 0.30 -0.04 -0.37 -0.22 0.09 0.18 -0.09 0.02 9 1 0.00 0.02 0.13 0.04 0.05 -0.28 0.30 0.03 -0.27 10 1 0.05 0.12 0.02 0.07 -0.15 -0.15 0.12 -0.31 -0.00 11 1 0.00 -0.00 -0.29 0.00 0.08 -0.00 -0.00 0.16 -0.00 12 1 0.05 -0.12 0.02 -0.07 -0.15 0.15 -0.12 -0.31 0.00 13 1 0.00 -0.02 0.13 -0.04 0.05 0.28 -0.30 0.03 0.27 14 1 -0.02 0.26 -0.27 -0.02 0.04 -0.32 -0.16 0.05 -0.04 15 1 -0.19 0.09 0.33 0.04 0.00 0.14 -0.25 -0.02 0.06 16 1 0.17 -0.30 -0.04 0.37 -0.22 -0.09 -0.18 -0.09 -0.02 7 8 9 A A A Frequencies -- 425.4828 598.8077 599.7888 Red. masses -- 2.1008 1.4141 1.2376 Frc consts -- 0.2241 0.2988 0.2623 IR Inten -- 14.7904 0.9064 108.1812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.00 -0.06 -0.01 -0.01 0.02 -0.01 0.00 2 6 0.04 -0.14 -0.07 -0.04 -0.00 0.11 0.00 0.06 -0.06 3 6 0.13 0.00 0.11 0.00 -0.03 -0.00 -0.06 -0.00 0.03 4 6 0.04 0.14 -0.07 0.04 -0.00 -0.11 0.00 -0.06 -0.06 5 6 -0.09 -0.03 -0.00 0.06 -0.01 0.01 0.02 0.01 0.00 6 1 0.06 -0.24 0.06 0.08 -0.03 0.04 -0.00 0.03 -0.00 7 1 -0.32 -0.02 -0.01 0.11 -0.04 0.12 0.12 -0.02 0.09 8 1 -0.13 -0.09 0.01 -0.04 0.10 0.02 0.00 0.11 -0.00 9 1 0.02 0.13 -0.03 -0.00 -0.08 0.31 -0.04 -0.12 0.31 10 1 0.03 0.22 -0.06 0.27 0.48 -0.12 0.13 0.47 -0.07 11 1 0.36 0.00 0.49 0.00 -0.04 -0.00 -0.17 -0.00 0.41 12 1 0.03 -0.22 -0.06 -0.27 0.49 0.12 0.13 -0.47 -0.06 13 1 0.02 -0.13 -0.03 0.00 -0.08 -0.32 -0.04 0.12 0.31 14 1 0.06 0.24 0.06 -0.08 -0.03 -0.04 -0.00 -0.04 -0.00 15 1 -0.32 0.02 -0.01 -0.11 -0.04 -0.12 0.12 0.02 0.09 16 1 -0.13 0.09 0.01 0.04 0.10 -0.02 0.00 -0.10 -0.00 10 11 12 A A A Frequencies -- 836.4101 851.2806 930.5546 Red. masses -- 1.1841 1.2254 1.3046 Frc consts -- 0.4881 0.5232 0.6656 IR Inten -- 1.8646 14.0176 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 0.03 -0.01 0.03 0.09 -0.01 -0.01 2 6 -0.04 -0.03 0.00 -0.03 -0.06 -0.01 0.01 -0.05 -0.01 3 6 -0.07 -0.00 -0.03 -0.00 0.08 -0.00 0.00 0.08 0.00 4 6 -0.04 0.03 0.00 0.03 -0.06 0.01 -0.01 -0.05 0.01 5 6 0.04 -0.01 0.04 -0.03 -0.01 -0.03 -0.09 -0.01 0.01 6 1 -0.06 -0.04 -0.16 -0.02 0.11 0.11 -0.35 0.26 -0.19 7 1 -0.11 0.04 -0.16 0.22 -0.06 0.16 0.20 0.01 -0.06 8 1 0.31 -0.18 0.01 -0.23 0.20 -0.02 0.17 0.08 -0.03 9 1 -0.15 0.05 -0.11 0.23 -0.07 0.10 0.15 -0.06 0.06 10 1 0.45 -0.08 0.00 -0.45 0.13 0.01 0.39 -0.02 0.00 11 1 -0.04 -0.00 0.29 0.00 0.08 0.00 0.00 0.08 -0.00 12 1 0.45 0.08 0.00 0.45 0.13 -0.01 -0.39 -0.02 -0.00 13 1 -0.15 -0.05 -0.11 -0.23 -0.07 -0.10 -0.15 -0.06 -0.06 14 1 -0.06 0.04 -0.16 0.02 0.11 -0.12 0.35 0.26 0.19 15 1 -0.11 -0.04 -0.16 -0.22 -0.06 -0.16 -0.20 0.00 0.06 16 1 0.31 0.18 0.01 0.23 0.20 0.02 -0.17 0.08 0.03 13 14 15 A A A Frequencies -- 944.3689 1045.3548 1055.7324 Red. masses -- 2.2349 1.4582 2.7310 Frc consts -- 1.1743 0.9388 1.7934 IR Inten -- 2.5515 71.7250 0.2274 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 0.02 0.01 0.09 0.01 0.09 0.13 0.06 2 6 -0.10 -0.09 -0.05 -0.06 -0.03 0.03 -0.20 -0.07 -0.03 3 6 -0.09 0.00 0.03 0.04 -0.00 -0.11 0.00 -0.08 -0.00 4 6 -0.10 0.09 -0.05 -0.06 0.03 0.03 0.20 -0.07 0.03 5 6 0.17 -0.05 0.02 0.01 -0.09 0.01 -0.09 0.13 -0.06 6 1 0.37 -0.23 0.18 -0.18 0.20 -0.03 0.13 -0.15 0.05 7 1 -0.02 -0.07 0.10 0.36 -0.10 0.08 -0.39 0.13 -0.06 8 1 -0.08 -0.08 0.06 0.07 0.13 -0.01 -0.21 -0.04 -0.03 9 1 -0.22 0.08 -0.04 0.02 0.06 -0.08 0.27 -0.07 0.01 10 1 -0.35 0.08 -0.04 -0.12 0.06 0.00 0.28 -0.05 0.02 11 1 -0.11 0.00 -0.08 0.53 -0.00 0.38 0.00 -0.09 0.00 12 1 -0.35 -0.08 -0.04 -0.12 -0.06 0.00 -0.28 -0.05 -0.02 13 1 -0.22 -0.08 -0.04 0.02 -0.06 -0.08 -0.27 -0.07 -0.01 14 1 0.37 0.23 0.18 -0.18 -0.20 -0.03 -0.13 -0.15 -0.05 15 1 -0.02 0.07 0.10 0.36 0.10 0.08 0.38 0.13 0.06 16 1 -0.08 0.08 0.06 0.07 -0.13 -0.01 0.21 -0.04 0.03 16 17 18 A A A Frequencies -- 1059.2245 1148.1814 1156.4539 Red. masses -- 1.7930 1.4102 1.3391 Frc consts -- 1.1852 1.0954 1.0552 IR Inten -- 44.4744 1.9519 9.5939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 -0.04 0.09 0.01 0.01 -0.09 2 6 -0.02 -0.09 -0.08 0.04 0.05 -0.06 -0.02 -0.03 0.06 3 6 -0.06 -0.00 0.18 -0.00 -0.03 -0.00 -0.05 0.00 0.00 4 6 -0.02 0.09 -0.08 -0.04 0.05 0.06 -0.02 0.03 0.06 5 6 -0.01 -0.06 0.02 0.01 -0.04 -0.09 0.01 -0.01 -0.09 6 1 -0.17 0.16 -0.06 0.12 0.05 0.18 0.16 0.00 0.19 7 1 0.27 -0.05 0.01 0.14 -0.11 0.21 0.06 -0.08 0.19 8 1 0.13 0.09 -0.01 -0.35 0.21 -0.06 -0.35 0.17 -0.06 9 1 0.32 0.06 0.06 0.01 0.06 0.02 0.09 0.05 -0.02 10 1 0.18 -0.02 -0.04 0.37 -0.20 0.06 0.42 -0.13 0.06 11 1 -0.08 -0.00 -0.56 0.00 -0.03 0.00 -0.05 0.00 0.16 12 1 0.18 0.02 -0.04 -0.37 -0.20 -0.06 0.42 0.13 0.06 13 1 0.32 -0.06 0.06 -0.01 0.06 -0.02 0.09 -0.05 -0.02 14 1 -0.17 -0.16 -0.06 -0.12 0.05 -0.18 0.16 -0.00 0.19 15 1 0.27 0.05 0.01 -0.14 -0.11 -0.21 0.06 0.08 0.19 16 1 0.13 -0.09 -0.01 0.35 0.21 0.06 -0.35 -0.17 -0.06 19 20 21 A A A Frequencies -- 1242.6286 1247.1586 1304.3850 Red. masses -- 2.6803 1.4203 1.2932 Frc consts -- 2.4384 1.3016 1.2964 IR Inten -- 0.0748 16.8972 0.4042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.02 -0.00 -0.03 0.01 0.02 -0.05 0.00 2 6 0.10 -0.16 -0.02 0.05 -0.03 0.03 -0.07 0.06 -0.02 3 6 -0.00 0.25 -0.00 -0.15 -0.00 -0.06 -0.02 0.00 0.02 4 6 -0.10 -0.16 0.02 0.05 0.03 0.03 -0.07 -0.06 -0.02 5 6 0.06 0.06 -0.02 -0.00 0.03 0.01 0.02 0.05 0.00 6 1 0.18 -0.13 0.01 0.04 -0.05 0.00 0.11 -0.12 -0.02 7 1 -0.29 0.04 0.03 -0.03 0.04 -0.02 -0.11 0.04 0.00 8 1 -0.20 -0.13 0.02 0.07 -0.07 0.01 -0.03 -0.13 0.02 9 1 -0.33 -0.19 0.12 0.55 0.10 -0.23 0.27 -0.09 0.14 10 1 0.18 0.03 0.01 -0.18 0.14 0.02 0.11 -0.01 -0.02 11 1 -0.00 0.27 0.00 -0.13 -0.00 0.28 0.78 -0.00 -0.17 12 1 -0.18 0.02 -0.00 -0.18 -0.14 0.02 0.11 0.01 -0.02 13 1 0.33 -0.19 -0.13 0.55 -0.09 -0.23 0.27 0.09 0.14 14 1 -0.18 -0.13 -0.01 0.04 0.05 0.00 0.11 0.12 -0.02 15 1 0.29 0.04 -0.03 -0.03 -0.04 -0.02 -0.11 -0.04 0.00 16 1 0.20 -0.13 -0.02 0.07 0.07 0.01 -0.03 0.13 0.02 22 23 24 A A A Frequencies -- 1330.6809 1374.7197 1388.1077 Red. masses -- 1.0818 1.1170 1.3784 Frc consts -- 1.1286 1.2438 1.5649 IR Inten -- 24.4454 28.2840 2.9779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.03 -0.04 0.01 2 6 0.01 0.03 0.04 0.01 -0.05 -0.03 -0.12 0.01 0.00 3 6 -0.00 0.01 0.00 -0.02 -0.00 -0.05 0.00 0.04 -0.00 4 6 -0.01 0.03 -0.04 0.01 0.05 -0.03 0.12 0.01 -0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.01 -0.03 -0.04 -0.01 6 1 -0.00 -0.02 -0.04 -0.00 -0.01 -0.02 -0.07 0.09 0.04 7 1 -0.05 0.03 -0.06 -0.01 0.02 -0.05 0.05 -0.02 -0.05 8 1 -0.00 -0.00 0.01 0.01 0.02 0.01 0.00 0.17 -0.03 9 1 0.11 -0.10 0.54 0.10 -0.07 0.49 -0.64 -0.02 0.07 10 1 -0.07 -0.42 -0.01 -0.12 -0.42 -0.00 -0.05 -0.11 0.01 11 1 0.00 0.00 -0.00 -0.07 -0.00 0.29 -0.00 0.04 0.00 12 1 0.07 -0.42 0.01 -0.12 0.42 -0.00 0.05 -0.11 -0.01 13 1 -0.11 -0.10 -0.54 0.10 0.07 0.49 0.64 -0.02 -0.07 14 1 0.00 -0.02 0.04 -0.00 0.01 -0.02 0.07 0.09 -0.04 15 1 0.05 0.03 0.06 -0.01 -0.02 -0.05 -0.05 -0.02 0.05 16 1 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.00 0.17 0.03 25 26 27 A A A Frequencies -- 1425.1696 1430.0037 1485.2733 Red. masses -- 1.1938 1.1825 1.1001 Frc consts -- 1.4286 1.4247 1.4299 IR Inten -- 2.8520 7.1498 4.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.03 -0.07 -0.04 -0.03 0.02 -0.02 -0.02 2 6 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 3 6 -0.02 0.00 0.00 -0.00 -0.02 0.00 0.06 0.00 -0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 5 6 -0.08 0.03 -0.03 0.07 -0.04 0.03 0.02 0.02 -0.02 6 1 0.22 -0.25 0.20 -0.23 0.26 -0.18 -0.13 0.20 -0.08 7 1 0.39 -0.03 0.16 -0.38 0.03 -0.18 -0.07 -0.10 0.44 8 1 0.33 -0.18 -0.05 -0.32 0.22 0.05 -0.01 -0.44 0.03 9 1 -0.11 -0.00 0.02 0.07 0.02 -0.05 0.09 0.01 0.02 10 1 -0.00 -0.05 0.00 -0.03 0.05 0.00 -0.01 -0.00 -0.01 11 1 0.06 0.00 -0.03 0.00 -0.03 -0.00 -0.19 0.00 0.05 12 1 -0.00 0.05 0.00 0.03 0.05 -0.00 -0.01 0.00 -0.01 13 1 -0.11 0.00 0.02 -0.07 0.02 0.05 0.09 -0.01 0.02 14 1 0.22 0.25 0.20 0.23 0.26 0.18 -0.13 -0.20 -0.08 15 1 0.38 0.03 0.16 0.38 0.03 0.18 -0.07 0.10 0.44 16 1 0.33 0.18 -0.05 0.32 0.22 -0.05 -0.01 0.44 0.02 28 29 30 A A A Frequencies -- 1491.1569 1500.2335 1503.4342 Red. masses -- 1.0480 1.0713 1.0440 Frc consts -- 1.3730 1.4206 1.3904 IR Inten -- 2.0708 28.7294 20.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.00 0.03 -0.03 -0.01 0.02 -0.02 2 6 0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.02 0.01 -0.01 3 6 -0.00 0.01 0.00 -0.04 0.00 0.00 -0.00 -0.01 0.00 4 6 -0.02 -0.01 0.01 0.02 -0.01 -0.01 0.02 0.01 0.01 5 6 -0.02 -0.01 0.03 -0.00 -0.03 -0.03 0.01 0.02 0.02 6 1 0.15 -0.32 -0.01 0.04 0.32 0.38 -0.12 -0.20 -0.41 7 1 0.17 0.11 -0.44 -0.33 -0.04 0.09 0.28 0.00 0.05 8 1 -0.05 0.36 -0.01 0.32 0.12 -0.07 -0.36 -0.24 0.07 9 1 0.04 -0.00 -0.03 -0.04 -0.02 0.02 -0.08 0.02 -0.01 10 1 0.03 0.02 0.01 -0.03 -0.01 -0.01 -0.00 -0.01 0.01 11 1 0.00 0.01 -0.00 0.16 -0.00 -0.03 0.00 -0.00 -0.00 12 1 -0.03 0.02 -0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.01 13 1 -0.04 -0.00 0.03 -0.04 0.02 0.02 0.08 0.02 0.01 14 1 -0.15 -0.32 0.01 0.04 -0.32 0.37 0.12 -0.20 0.41 15 1 -0.17 0.11 0.44 -0.32 0.04 0.09 -0.28 0.00 -0.05 16 1 0.05 0.36 0.01 0.32 -0.12 -0.07 0.36 -0.24 -0.07 31 32 33 A A A Frequencies -- 1525.2904 2768.3180 2780.0273 Red. masses -- 1.9003 1.0666 1.0708 Frc consts -- 2.6048 4.8158 4.8760 IR Inten -- 71.8657 195.4571 6.0448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.14 0.02 0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.05 3 6 0.20 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 4 6 -0.14 -0.02 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.05 5 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.17 -0.09 0.21 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.04 0.05 -0.16 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.22 0.16 -0.03 0.00 -0.00 -0.01 -0.00 0.00 0.02 9 1 0.37 -0.01 0.01 0.00 -0.04 -0.02 -0.01 0.03 0.02 10 1 0.07 0.04 -0.03 -0.00 0.03 0.70 -0.01 -0.03 -0.70 11 1 -0.51 0.00 0.09 0.00 -0.00 0.01 0.00 0.02 0.00 12 1 0.07 -0.04 -0.03 -0.00 -0.03 0.70 0.01 -0.03 0.70 13 1 0.37 0.01 0.01 0.00 0.04 -0.02 0.01 0.03 -0.02 14 1 0.17 0.09 0.21 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.04 -0.05 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.22 -0.16 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 34 35 36 A A A Frequencies -- 3052.5654 3052.6303 3073.0398 Red. masses -- 1.0360 1.0358 1.0845 Frc consts -- 5.6879 5.6872 6.0341 IR Inten -- 2.7423 0.5846 0.1325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.02 0.02 0.01 -0.00 0.00 -0.01 2 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.01 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 4 6 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.01 5 6 0.02 -0.02 0.01 0.03 -0.02 0.01 0.00 0.00 0.01 6 1 -0.21 -0.12 0.13 -0.28 -0.16 0.17 -0.04 -0.03 0.03 7 1 0.01 0.38 0.10 0.01 0.50 0.13 -0.00 -0.02 -0.01 8 1 -0.04 -0.03 -0.36 -0.05 -0.04 -0.48 -0.01 -0.01 -0.10 9 1 0.00 -0.06 -0.01 0.00 -0.07 -0.01 -0.01 0.65 0.13 10 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.01 11 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.29 -0.00 12 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.01 13 1 -0.00 -0.08 0.02 0.00 0.05 -0.01 0.01 0.65 -0.13 14 1 0.28 -0.16 -0.17 -0.21 0.12 0.13 0.04 -0.03 -0.03 15 1 -0.01 0.50 -0.13 0.01 -0.38 0.10 0.00 -0.02 0.01 16 1 0.05 -0.04 0.47 -0.04 0.03 -0.36 0.01 -0.01 0.10 37 38 39 A A A Frequencies -- 3077.2788 3107.2907 3122.8837 Red. masses -- 1.0848 1.0892 1.1040 Frc consts -- 6.0523 6.1960 6.3435 IR Inten -- 5.8884 0.8153 2.1488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.05 -0.06 2 6 -0.00 -0.06 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.08 0.00 0.00 0.00 0.00 4 6 -0.00 0.06 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 5 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.03 -0.04 6 1 0.05 0.03 -0.03 -0.03 -0.02 0.02 -0.00 -0.01 -0.01 7 1 0.00 0.04 0.01 -0.00 -0.06 -0.02 0.01 0.39 0.09 8 1 0.01 0.01 0.10 -0.01 -0.00 -0.08 0.05 0.03 0.41 9 1 0.01 -0.68 -0.14 0.00 0.19 0.04 -0.00 0.08 0.02 10 1 0.00 0.01 -0.03 -0.00 -0.00 0.02 0.00 -0.00 0.01 11 1 -0.00 -0.00 0.01 0.00 0.95 -0.00 0.00 -0.02 -0.00 12 1 0.00 -0.01 -0.03 0.00 -0.00 -0.02 0.00 0.00 0.02 13 1 0.01 0.68 -0.14 -0.00 0.19 -0.04 -0.01 -0.12 0.02 14 1 0.05 -0.03 -0.03 0.03 -0.02 -0.02 -0.00 0.01 -0.01 15 1 0.00 -0.04 0.01 0.00 -0.06 0.02 0.01 -0.54 0.13 16 1 0.01 -0.01 0.10 0.01 -0.00 0.08 0.07 -0.04 0.57 40 41 42 A A A Frequencies -- 3122.9410 3139.0142 3139.0696 Red. masses -- 1.1036 1.1029 1.1028 Frc consts -- 6.3415 6.4026 6.4028 IR Inten -- 2.7840 1.0472 0.8675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 -0.05 0.05 0.05 0.01 -0.01 -0.01 2 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.01 -0.05 -0.06 -0.01 -0.01 0.01 -0.05 -0.05 0.05 6 1 -0.01 -0.01 -0.01 0.17 0.09 -0.10 0.67 0.38 -0.39 7 1 0.01 0.53 0.13 -0.00 0.07 0.02 -0.00 0.30 0.09 8 1 0.07 0.04 0.57 -0.01 -0.01 -0.07 -0.05 -0.04 -0.30 9 1 -0.00 0.12 0.02 -0.00 0.01 0.00 -0.00 0.05 0.01 10 1 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 11 1 0.00 0.10 -0.00 0.00 -0.02 -0.00 0.00 0.03 -0.00 12 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 13 1 0.00 0.09 -0.02 -0.00 -0.05 0.01 0.00 0.01 -0.00 14 1 0.01 -0.01 0.01 0.67 -0.38 -0.39 -0.17 0.09 0.10 15 1 -0.01 0.38 -0.09 -0.00 -0.30 0.09 0.00 0.08 -0.02 16 1 -0.05 0.03 -0.41 -0.05 0.04 -0.30 0.01 -0.01 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 94.968886 926.944311 953.730863 X 1.000000 0.000001 0.000049 Y -0.000001 1.000000 0.000011 Z -0.000049 -0.000011 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.91202 0.09344 0.09082 Rotational constants (GHZ): 19.00350 1.94698 1.89230 Zero-point vibrational energy 380251.0 (Joules/Mol) 90.88218 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.80 191.97 266.21 306.64 313.32 (Kelvin) 592.36 612.17 861.55 862.96 1203.41 1224.80 1338.86 1358.74 1504.03 1518.96 1523.99 1651.98 1663.88 1787.87 1794.38 1876.72 1914.55 1977.92 1997.18 2050.50 2057.46 2136.98 2145.44 2158.50 2163.11 2194.55 3982.99 3999.84 4391.96 4392.05 4421.42 4427.52 4470.70 4493.13 4493.22 4516.34 4516.42 Zero-point correction= 0.144830 (Hartree/Particle) Thermal correction to Energy= 0.152138 Thermal correction to Enthalpy= 0.153082 Thermal correction to Gibbs Free Energy= 0.114298 Sum of electronic and zero-point Energies= -196.763207 Sum of electronic and thermal Energies= -196.755900 Sum of electronic and thermal Enthalpies= -196.754956 Sum of electronic and thermal Free Energies= -196.793739 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.468 25.203 81.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.932 Vibrational 93.690 19.242 16.995 Vibration 1 0.599 1.964 3.966 Vibration 2 0.613 1.920 2.896 Vibration 3 0.631 1.860 2.277 Vibration 4 0.644 1.821 2.017 Vibration 5 0.646 1.814 1.978 Vibration 6 0.776 1.445 0.921 Vibration 7 0.787 1.415 0.874 Vibration 8 0.957 1.034 0.452 Vibration 9 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.267081D-52 -52.573357 -121.054629 Total V=0 0.110597D+15 14.043744 32.336915 Vib (Bot) 0.109304D-64 -64.961364 -149.579069 Vib (Bot) 1 0.267556D+01 0.427415 0.984159 Vib (Bot) 2 0.152657D+01 0.183716 0.423021 Vib (Bot) 3 0.108362D+01 0.034878 0.080310 Vib (Bot) 4 0.930743D+00 -0.031170 -0.071772 Vib (Bot) 5 0.909164D+00 -0.041358 -0.095230 Vib (Bot) 6 0.429175D+00 -0.367365 -0.845890 Vib (Bot) 7 0.410947D+00 -0.386214 -0.889292 Vib (Bot) 8 0.249667D+00 -0.602639 -1.387627 Vib (Bot) 9 0.249008D+00 -0.603788 -1.390272 Vib (V=0) 0.452623D+02 1.655737 3.812476 Vib (V=0) 1 0.322188D+01 0.508109 1.169965 Vib (V=0) 2 0.210636D+01 0.323533 0.744963 Vib (V=0) 3 0.169342D+01 0.228763 0.526747 Vib (V=0) 4 0.155654D+01 0.192161 0.442467 Vib (V=0) 5 0.153758D+01 0.186839 0.430212 Vib (V=0) 6 0.115893D+01 0.064058 0.147499 Vib (V=0) 7 0.114721D+01 0.059642 0.137330 Vib (V=0) 8 0.105887D+01 0.024842 0.057201 Vib (V=0) 9 0.105857D+01 0.024721 0.056923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235576D+08 7.372131 16.974958 Rotational 0.103723D+06 5.015876 11.549481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000811 -0.000005903 -0.000002086 2 6 -0.000012095 0.000028977 0.000018375 3 6 -0.000009863 0.000004616 -0.000019879 4 6 0.000019034 -0.000019734 0.000007899 5 6 -0.000010202 0.000000222 -0.000007635 6 1 0.000002157 0.000000672 0.000001382 7 1 0.000002421 -0.000000092 0.000001689 8 1 0.000001187 0.000000722 0.000001065 9 1 -0.000001913 0.000002071 -0.000000569 10 1 -0.000004530 0.000004851 0.000005522 11 1 0.000002961 0.000000627 0.000004265 12 1 0.000006574 -0.000005600 -0.000000648 13 1 0.000003515 -0.000008593 -0.000010913 14 1 0.000001091 0.000000306 0.000000993 15 1 -0.000001407 -0.000001379 -0.000001660 16 1 0.000001883 -0.000001763 0.000002198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028977 RMS 0.000008271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015521 RMS 0.000003773 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 --- 0.00157 0.00167 0.00280 0.00552 0.01134 Eigenvalues --- 0.01828 0.02443 0.03665 0.03763 0.04441 Eigenvalues --- 0.04444 0.04570 0.04572 0.06077 0.06729 Eigenvalues --- 0.10061 0.10216 0.11713 0.12324 0.12465 Eigenvalues --- 0.13184 0.14417 0.15237 0.16276 0.16337 Eigenvalues --- 0.17953 0.19388 0.27507 0.27677 0.28475 Eigenvalues --- 0.29075 0.33015 0.33548 0.33795 0.33798 Eigenvalues --- 0.33994 0.34046 0.34126 0.34776 0.34857 Eigenvalues --- 0.34938 0.38618 Angle between quadratic step and forces= 58.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013185 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 -0.00000 0.00000 0.00003 0.00003 2.89819 R2 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R3 2.06117 -0.00000 0.00000 -0.00001 -0.00001 2.06116 R4 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R5 2.71514 -0.00000 0.00000 0.00000 0.00000 2.71514 R6 2.13084 -0.00001 0.00000 -0.00006 -0.00006 2.13078 R7 2.06488 0.00000 0.00000 0.00001 0.00001 2.06489 R8 2.71508 0.00002 0.00000 0.00007 0.00007 2.71514 R9 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R10 2.89819 -0.00000 0.00000 0.00000 0.00000 2.89819 R11 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R12 2.13085 -0.00001 0.00000 -0.00007 -0.00007 2.13078 R13 2.05694 0.00000 0.00000 0.00001 0.00001 2.05695 R14 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R15 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 A1 1.91390 -0.00000 0.00000 -0.00002 -0.00002 1.91388 A2 1.95098 0.00000 0.00000 0.00005 0.00005 1.95103 A3 1.91883 -0.00001 0.00000 -0.00005 -0.00005 1.91877 A4 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A5 1.88800 0.00000 0.00000 0.00002 0.00002 1.88802 A6 1.89881 0.00000 0.00000 0.00000 0.00000 1.89881 A7 2.06806 0.00000 0.00000 -0.00006 -0.00006 2.06800 A8 1.88610 0.00001 0.00000 0.00011 0.00011 1.88621 A9 2.00437 -0.00001 0.00000 -0.00016 -0.00016 2.00421 A10 1.66543 -0.00000 0.00000 0.00013 0.00013 1.66557 A11 1.96717 0.00000 0.00000 -0.00004 -0.00004 1.96713 A12 1.81850 0.00000 0.00000 0.00013 0.00013 1.81864 A13 2.20170 -0.00000 0.00000 -0.00000 -0.00000 2.20170 A14 2.04070 0.00001 0.00000 0.00005 0.00005 2.04074 A15 2.04079 -0.00000 0.00000 -0.00005 -0.00005 2.04074 A16 2.06811 -0.00001 0.00000 -0.00011 -0.00011 2.06800 A17 1.96719 0.00000 0.00000 -0.00006 -0.00006 1.96713 A18 1.66539 0.00000 0.00000 0.00018 0.00018 1.66557 A19 2.00422 0.00000 0.00000 -0.00001 -0.00001 2.00421 A20 1.88618 0.00000 0.00000 0.00003 0.00003 1.88621 A21 1.81860 -0.00000 0.00000 0.00004 0.00004 1.81864 A22 1.91387 0.00000 0.00000 0.00001 0.00001 1.91388 A23 1.95101 0.00000 0.00000 0.00002 0.00002 1.95103 A24 1.91875 0.00000 0.00000 0.00003 0.00003 1.91877 A25 1.89209 -0.00000 0.00000 -0.00004 -0.00004 1.89205 A26 1.88803 -0.00000 0.00000 -0.00001 -0.00001 1.88802 A27 1.89881 -0.00000 0.00000 -0.00000 -0.00000 1.89881 D1 -2.89300 -0.00000 0.00000 -0.00032 -0.00032 -2.89333 D2 -1.02784 -0.00000 0.00000 -0.00011 -0.00011 -1.02796 D3 0.99322 0.00000 0.00000 0.00003 0.00003 0.99325 D4 -0.79417 -0.00000 0.00000 -0.00031 -0.00031 -0.79448 D5 1.07099 -0.00000 0.00000 -0.00009 -0.00009 1.07090 D6 3.09205 0.00000 0.00000 0.00005 0.00005 3.09210 D7 1.31651 -0.00000 0.00000 -0.00030 -0.00030 1.31621 D8 -3.10152 -0.00000 0.00000 -0.00009 -0.00009 -3.10160 D9 -1.08046 0.00000 0.00000 0.00006 0.00006 -1.08040 D10 -2.60540 0.00001 0.00000 0.00023 0.00023 -2.60517 D11 0.53613 0.00001 0.00000 0.00030 0.00030 0.53643 D12 1.68898 -0.00000 0.00000 0.00003 0.00003 1.68901 D13 -1.45268 0.00000 0.00000 0.00010 0.00010 -1.45258 D14 -0.19355 -0.00001 0.00000 -0.00017 -0.00017 -0.19372 D15 2.94797 -0.00000 0.00000 -0.00010 -0.00010 2.94787 D16 -2.60537 0.00000 0.00000 0.00020 0.00020 -2.60517 D17 -0.19370 -0.00000 0.00000 -0.00002 -0.00002 -0.19372 D18 1.68892 0.00000 0.00000 0.00009 0.00009 1.68901 D19 0.53629 0.00000 0.00000 0.00014 0.00014 0.53643 D20 2.94796 -0.00000 0.00000 -0.00009 -0.00009 2.94787 D21 -1.45261 -0.00000 0.00000 0.00003 0.00003 -1.45258 D22 -2.89302 -0.00000 0.00000 -0.00031 -0.00031 -2.89333 D23 -0.79414 -0.00000 0.00000 -0.00034 -0.00034 -0.79448 D24 1.31652 -0.00000 0.00000 -0.00032 -0.00032 1.31621 D25 0.99331 0.00000 0.00000 -0.00006 -0.00006 0.99325 D26 3.09219 0.00000 0.00000 -0.00009 -0.00009 3.09210 D27 -1.08033 0.00000 0.00000 -0.00007 -0.00007 -1.08040 D28 -1.02783 0.00000 0.00000 -0.00012 -0.00012 -1.02796 D29 1.07105 -0.00000 0.00000 -0.00015 -0.00015 1.07089 D30 -3.10148 0.00000 0.00000 -0.00013 -0.00013 -3.10161 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-9.016209D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4368 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1276 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4368 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0934 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5337 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1276 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0885 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.6583 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.7827 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9406 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.4065 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.1747 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.7936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.491 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.0656 -DE/DX = 0.0 ! ! A9 A(1,2,13) 114.8421 -DE/DX = 0.0 ! ! A10 A(3,2,12) 95.4224 -DE/DX = 0.0 ! ! A11 A(3,2,13) 112.7107 -DE/DX = 0.0 ! ! A12 A(12,2,13) 104.1926 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.1481 -DE/DX = 0.0 ! ! A14 A(2,3,11) 116.9233 -DE/DX = 0.0 ! ! A15 A(4,3,11) 116.9286 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4938 -DE/DX = 0.0 ! ! A17 A(3,4,9) 112.7117 -DE/DX = 0.0 ! ! A18 A(3,4,10) 95.4199 -DE/DX = 0.0 ! ! A19 A(5,4,9) 114.8333 -DE/DX = 0.0 ! ! A20 A(5,4,10) 108.0704 -DE/DX = 0.0 ! ! A21 A(9,4,10) 104.1979 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.6569 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.7845 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.936 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.4085 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.1764 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.7941 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -165.757 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -58.8912 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 56.907 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -45.5027 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 61.3631 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 177.1613 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 75.4305 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -177.7037 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -61.9056 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -149.2785 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 30.7178 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) 96.7714 -DE/DX = 0.0 ! ! D13 D(12,2,3,11) -83.2324 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -11.0899 -DE/DX = 0.0 ! ! D15 D(13,2,3,11) 168.9064 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -149.2767 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -11.0981 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 96.7681 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 30.727 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) 168.9057 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -83.2282 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -165.7577 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -45.5007 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 75.4312 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 56.9125 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 177.1695 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -61.8986 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -58.8904 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 61.3666 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -177.7015 -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 0.444747D-01 0.113043D+00 0.377072D+00 x -0.283389D-01 -0.720302D-01 -0.240267D+00 y -0.295221D-01 -0.750377D-01 -0.250299D+00 z 0.174171D-01 0.442698D-01 0.147668D+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 0.591064D+02 0.875866D+01 0.974533D+01 aniso 0.306660D+02 0.454423D+01 0.505614D+01 xx 0.603585D+02 0.894420D+01 0.995177D+01 yx -0.875022D+00 -0.129665D+00 -0.144272D+00 yy 0.491614D+02 0.728496D+01 0.810561D+01 zx 0.145122D+02 0.215048D+01 0.239273D+01 zy -0.375241D+01 -0.556051D+00 -0.618690D+00 zz 0.677993D+02 0.100468D+02 0.111786D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05965731 -0.01277493 -0.00487349 6 1.98095099 1.56028945 1.32204723 6 4.38235240 1.86806393 0.09300816 6 6.78325819 2.17539946 1.32298308 6 8.82441947 3.74898513 -0.00252530 1 10.64451530 3.42082770 0.89779949 1 8.98871796 3.26309845 -1.99884468 1 8.38011709 5.75471180 0.15815964 1 6.60180247 2.52149207 3.35055584 1 7.34119919 0.12313813 1.19096626 1 4.38264134 1.86829474 -1.97316702 1 1.42292645 3.61255164 1.19048668 1 2.16170673 1.21375697 3.34960321 1 -1.88014525 0.31500173 0.89481952 1 -0.22317283 0.47399212 -2.00105205 1 0.38447583 -2.01859515 0.15508795 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.444747D-01 0.113043D+00 0.377072D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.444747D-01 0.113043D+00 0.377072D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.591064D+02 0.875866D+01 0.974533D+01 aniso 0.306660D+02 0.454423D+01 0.505614D+01 xx 0.772736D+02 0.114508D+02 0.127407D+02 yx 0.810374D+01 0.120085D+01 0.133613D+01 yy 0.495115D+02 0.733685D+01 0.816334D+01 zx 0.642038D-02 0.951402D-03 0.105858D-02 zy 0.171396D-02 0.253983D-03 0.282594D-03 zz 0.505340D+02 0.748837D+01 0.833194D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\21-A ug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C5H11(+1) 3-pentyl carbocation C2\\1,1\C,-0.0186608403 ,0.0066872086,-0.0256129928\C,0.0457069498,-0.2187577613,1.4900004016\ C,1.3106354129,-0.0619727276,2.1531309675\C,1.7463021145,-0.7690327096 ,3.3255347926\C,2.7051569087,-0.0626721328,4.2918407505\H,3.13650752,- 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You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 15 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.9 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 21 21:07:55 2025.