Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273828/Gau-404367.inp" -scrdir="/scratch/webmo-1704971/273828/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 404368. 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 10-Sep-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; ----------------------------------------- C6H15O(+1) protonated 3-methyl-3-pentanol ----------------------------------------- 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 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 O 3 B14 2 A13 1 D12 0 H 15 B15 3 A14 2 D13 0 H 15 B16 3 A15 2 D14 0 H 2 B17 1 A16 3 D15 0 H 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.54 B11 1.09 B12 1.09 B13 1.09 B14 1.5 B15 1.05 B16 1.05 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 D1 180. D2 180. D3 -180. D4 -60. D5 60. D6 -60. D7 60. D8 -60. D9 -180. D10 -60. D11 60. D12 60. D13 -60. D14 60. D15 120. D16 -120. D17 180. D18 -60. D19 60. 20 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,20) 1.09 estimate D2E/DX2 ! ! R3 R(1,21) 1.09 estimate D2E/DX2 ! ! R4 R(1,22) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,18) 1.09 estimate D2E/DX2 ! ! R7 R(2,19) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,11) 1.54 estimate D2E/DX2 ! ! R10 R(3,15) 1.5 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.09 estimate D2E/DX2 ! ! R13 R(4,10) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.09 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! R16 R(5,8) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.09 estimate D2E/DX2 ! ! R18 R(11,13) 1.09 estimate D2E/DX2 ! ! R19 R(11,14) 1.09 estimate D2E/DX2 ! ! R20 R(15,16) 1.05 estimate D2E/DX2 ! ! R21 R(15,17) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A4 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A5 A(20,1,22) 109.4712 estimate D2E/DX2 ! ! A6 A(21,1,22) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.4712 estimate D2E/DX2 ! ! A12 A(18,2,19) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.4712 estimate D2E/DX2 ! ! A18 A(11,3,15) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4712 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.4712 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.4712 estimate D2E/DX2 ! ! A34 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A35 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A36 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A37 A(3,15,16) 109.4712 estimate D2E/DX2 ! ! A38 A(3,15,17) 109.4712 estimate D2E/DX2 ! ! A39 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,18) -60.0 estimate D2E/DX2 ! ! D3 D(20,1,2,19) 60.0 estimate D2E/DX2 ! ! D4 D(21,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(21,1,2,18) 60.0 estimate D2E/DX2 ! ! D6 D(21,1,2,19) 180.0 estimate D2E/DX2 ! ! D7 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(22,1,2,18) 180.0 estimate D2E/DX2 ! ! D9 D(22,1,2,19) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 60.0 estimate D2E/DX2 ! ! D13 D(18,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(18,2,3,11) 180.0 estimate D2E/DX2 ! ! D15 D(18,2,3,15) -60.0 estimate D2E/DX2 ! ! D16 D(19,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(19,2,3,11) 60.0 estimate D2E/DX2 ! ! D18 D(19,2,3,15) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 180.0 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -60.0 estimate D2E/DX2 ! ! D25 D(15,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(15,3,4,9) 60.0 estimate D2E/DX2 ! ! D27 D(15,3,4,10) 180.0 estimate D2E/DX2 ! ! D28 D(2,3,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,11,13) -60.0 estimate D2E/DX2 ! ! D30 D(2,3,11,14) 60.0 estimate D2E/DX2 ! ! D31 D(4,3,11,12) -60.0 estimate D2E/DX2 ! ! D32 D(4,3,11,13) 60.0 estimate D2E/DX2 ! ! D33 D(4,3,11,14) 180.0 estimate D2E/DX2 ! ! D34 D(15,3,11,12) 60.0 estimate D2E/DX2 ! ! D35 D(15,3,11,13) 180.0 estimate D2E/DX2 ! ! D36 D(15,3,11,14) -60.0 estimate D2E/DX2 ! ! D37 D(2,3,15,16) -60.0 estimate D2E/DX2 ! ! D38 D(2,3,15,17) 60.0 estimate D2E/DX2 ! ! D39 D(4,3,15,16) 180.0 estimate D2E/DX2 ! ! D40 D(4,3,15,17) -60.0 estimate D2E/DX2 ! ! D41 D(11,3,15,16) 60.0 estimate D2E/DX2 ! ! D42 D(11,3,15,17) 180.0 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D44 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D45 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D46 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D47 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D48 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D49 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D50 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D51 D(10,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 121 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 6 0 2.903852 0.000000 4.106667 6 1 0 2.903852 0.000000 5.196667 7 1 0 3.417683 -0.889981 3.743333 8 1 0 3.417683 0.889981 3.743333 9 1 0 0.938095 0.889981 3.956667 10 1 0 0.938095 -0.889981 3.956667 11 6 0 2.177889 -1.257405 1.540000 12 1 0 3.205551 -1.257405 1.903333 13 1 0 1.664058 -2.147386 1.903333 14 1 0 2.177889 -1.257405 0.450000 15 8 0 2.159033 1.224745 1.553333 16 1 0 2.159033 1.224745 0.503333 17 1 0 1.664058 2.082066 1.903333 18 1 0 -0.513831 0.889981 1.903333 19 1 0 -0.513831 -0.889981 1.903333 20 1 0 -1.027662 0.000000 -0.363333 21 1 0 0.513831 0.889981 -0.363333 22 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 5.029619 3.875582 2.514809 1.540000 0.000000 6 H 5.952957 4.669429 3.462461 2.163046 1.090000 7 H 5.146374 4.162607 2.740870 2.163046 1.090000 8 H 5.146374 4.162607 2.740870 2.163046 1.090000 9 H 4.162607 2.740870 2.163046 1.090000 2.163046 10 H 4.162607 2.740870 2.163046 1.090000 2.163046 11 C 2.948875 2.514809 1.540000 2.514809 2.948875 12 H 3.934374 3.462461 2.163046 2.740870 2.554754 13 H 3.317082 2.740870 2.163046 2.740870 3.317082 14 H 2.554754 2.740870 2.163046 3.462461 3.934374 15 O 2.928185 2.482257 1.500000 2.482257 2.928185 16 H 2.532739 2.690000 2.098214 3.398250 3.877985 17 H 3.275174 2.690000 2.098214 2.690000 3.275174 18 H 2.163046 1.090000 2.163046 2.740870 4.162607 19 H 2.163046 1.090000 2.163046 2.740870 4.162607 20 H 1.090000 2.163046 3.462461 4.669429 5.952957 21 H 1.090000 2.163046 2.740870 4.162607 5.146374 22 H 1.090000 2.163046 2.740870 4.162607 5.146374 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 C 3.934374 2.554754 3.317082 3.462461 2.740870 12 H 3.538097 1.888280 2.835819 3.737486 3.080996 13 H 4.122426 2.835819 3.960606 3.737486 2.514809 14 H 4.963762 3.538097 4.122426 4.294772 3.737486 15 O 3.915180 3.294293 2.548012 2.716389 3.426188 16 H 4.907355 4.068644 3.491972 3.678079 4.229452 17 H 4.088781 3.910737 2.807466 2.482794 3.684599 18 H 4.828941 4.691553 4.340783 2.514809 3.080996 19 H 4.828941 4.340783 4.691553 3.080996 2.514809 20 H 6.809581 6.117015 6.117015 4.828941 4.828941 21 H 6.117015 5.335291 5.029619 4.340783 4.691553 22 H 6.117015 5.029619 5.335291 4.691553 4.340783 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 O 2.482257 2.716389 3.426188 2.716389 0.000000 16 H 2.690000 3.035830 3.684599 2.482794 1.050000 17 H 3.398250 3.678079 4.229452 3.678079 1.050000 18 H 3.462461 4.294772 3.737486 3.737486 2.716389 19 H 2.740870 3.737486 2.514809 3.080996 3.426188 20 H 3.934374 4.963762 4.122426 3.538097 3.915180 21 H 3.317082 4.122426 3.960606 2.835819 2.548012 22 H 2.554754 3.538097 2.835819 1.888280 3.294293 16 17 18 19 20 16 H 0.000000 17 H 1.714643 0.000000 18 H 3.035830 2.482794 0.000000 19 H 3.684599 3.684599 1.779963 0.000000 20 H 3.522234 4.088781 2.488748 2.488748 0.000000 21 H 1.889409 2.807466 2.488748 3.059760 1.779963 22 H 2.816002 3.910737 3.059760 2.488748 1.779963 21 22 21 H 0.000000 22 H 1.779963 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.499546 0.032266 0.061591 2 6 0 1.232594 -0.071982 0.930824 3 6 0 -0.015005 0.011780 0.031892 4 6 0 -1.281956 -0.092468 0.901125 5 6 0 -2.529556 -0.008705 0.002193 6 1 0 -3.426294 -0.082491 0.617429 7 1 0 -2.531027 0.942794 -0.529546 8 1 0 -2.514387 -0.827132 -0.717562 9 1 0 -1.280485 -1.043967 1.432864 10 1 0 -1.297125 0.725959 1.620880 11 6 0 -0.017084 1.356101 -0.719373 12 1 0 -0.900125 1.415387 -1.355630 13 1 0 -0.032252 2.174528 0.000382 14 1 0 0.879655 1.429887 -1.334609 15 8 0 0.005869 -1.114495 -0.958597 16 1 0 0.869700 -1.043417 -1.551256 17 1 0 0.007286 -2.031077 -0.446371 18 1 0 1.234066 -1.023482 1.462563 19 1 0 1.217426 0.746444 1.650579 20 1 0 3.382587 -0.027021 0.697848 21 1 0 2.514714 -0.786161 -0.658164 22 1 0 2.498074 0.983765 -0.470148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1438927 1.6523132 1.6265239 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 356.3653996806 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.14D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.700944999 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.47352 -10.43905 -10.34477 -10.33963 -10.33582 Alpha occ. eigenvalues -- -10.32636 -10.30372 -1.34218 -1.01180 -0.93312 Alpha occ. eigenvalues -- -0.89275 -0.85168 -0.82059 -0.79955 -0.76825 Alpha occ. eigenvalues -- -0.69613 -0.66797 -0.64130 -0.61512 -0.59551 Alpha occ. eigenvalues -- -0.58147 -0.56952 -0.55730 -0.54488 -0.53435 Alpha occ. eigenvalues -- -0.52071 -0.50860 -0.49762 -0.48479 Alpha virt. eigenvalues -- -0.22656 -0.16618 -0.11968 -0.11345 -0.10552 Alpha virt. eigenvalues -- -0.10022 -0.08740 -0.08042 -0.07525 -0.06785 Alpha virt. eigenvalues -- -0.06381 -0.05542 -0.04660 -0.03749 -0.03514 Alpha virt. eigenvalues -- -0.03205 -0.02617 -0.02218 -0.01052 -0.00637 Alpha virt. eigenvalues -- -0.00218 0.00455 0.01394 0.02344 0.03632 Alpha virt. eigenvalues -- 0.03872 0.04847 0.05001 0.05539 0.06152 Alpha virt. eigenvalues -- 0.06405 0.07433 0.08026 0.08275 0.08965 Alpha virt. eigenvalues -- 0.09215 0.10465 0.10789 0.11555 0.12342 Alpha virt. eigenvalues -- 0.12592 0.12597 0.13712 0.14574 0.15226 Alpha virt. eigenvalues -- 0.16898 0.17214 0.19153 0.20059 0.24325 Alpha virt. eigenvalues -- 0.25175 0.25639 0.27985 0.28614 0.29841 Alpha virt. eigenvalues -- 0.30544 0.32255 0.33648 0.34932 0.37005 Alpha virt. eigenvalues -- 0.37406 0.38432 0.39161 0.39967 0.41673 Alpha virt. eigenvalues -- 0.43554 0.44098 0.44905 0.45584 0.45999 Alpha virt. eigenvalues -- 0.47286 0.48167 0.48542 0.49577 0.51153 Alpha virt. eigenvalues -- 0.52853 0.53683 0.54838 0.56007 0.56247 Alpha virt. eigenvalues -- 0.57661 0.58620 0.60159 0.62250 0.63898 Alpha virt. eigenvalues -- 0.67528 0.68902 0.69981 0.72873 0.73951 Alpha virt. eigenvalues -- 0.75140 0.78043 0.80700 0.82103 0.82888 Alpha virt. eigenvalues -- 0.84327 0.85194 0.88442 0.89504 0.90271 Alpha virt. eigenvalues -- 0.92859 0.96880 0.97657 0.98332 1.00871 Alpha virt. eigenvalues -- 1.01879 1.04674 1.06975 1.07207 1.09256 Alpha virt. eigenvalues -- 1.11193 1.12681 1.14512 1.14703 1.19406 Alpha virt. eigenvalues -- 1.20938 1.22952 1.25471 1.25916 1.28139 Alpha virt. eigenvalues -- 1.28886 1.33674 1.35068 1.36415 1.37928 Alpha virt. eigenvalues -- 1.38842 1.43280 1.46331 1.51709 1.54502 Alpha virt. eigenvalues -- 1.56307 1.59136 1.60051 1.63915 1.67610 Alpha virt. eigenvalues -- 1.70906 1.71347 1.71832 1.74155 1.78556 Alpha virt. eigenvalues -- 1.80390 1.81615 1.86525 1.91496 1.94198 Alpha virt. eigenvalues -- 1.96455 1.99056 2.01961 2.03056 2.05860 Alpha virt. eigenvalues -- 2.08232 2.08917 2.10249 2.12682 2.13346 Alpha virt. eigenvalues -- 2.14467 2.18614 2.19665 2.19863 2.20849 Alpha virt. eigenvalues -- 2.22603 2.23689 2.24352 2.27074 2.27544 Alpha virt. eigenvalues -- 2.29182 2.30453 2.33462 2.34176 2.36214 Alpha virt. eigenvalues -- 2.39516 2.41557 2.50172 2.51787 2.53949 Alpha virt. eigenvalues -- 2.55650 2.58625 2.61041 2.64336 2.65059 Alpha virt. eigenvalues -- 2.66121 2.67531 2.71315 2.73098 2.76524 Alpha virt. eigenvalues -- 2.77167 2.79521 2.85260 2.88889 3.02620 Alpha virt. eigenvalues -- 3.03911 3.07003 3.07988 3.11193 3.12663 Alpha virt. eigenvalues -- 3.15006 3.17670 3.20795 3.22003 3.25069 Alpha virt. eigenvalues -- 3.25604 3.28079 3.31579 3.31818 3.35249 Alpha virt. eigenvalues -- 3.37321 3.40311 3.42549 3.45510 3.46254 Alpha virt. eigenvalues -- 3.47205 3.48688 3.49855 3.52351 3.55063 Alpha virt. eigenvalues -- 3.57277 3.60435 3.67035 3.69857 3.73825 Alpha virt. eigenvalues -- 3.82121 3.86439 3.92618 4.04727 4.05799 Alpha virt. eigenvalues -- 4.07760 4.10962 4.11747 4.12437 4.13849 Alpha virt. eigenvalues -- 4.19961 4.26341 4.28229 4.33929 4.37285 Alpha virt. eigenvalues -- 4.96785 5.28819 5.33554 6.69793 6.81275 Alpha virt. eigenvalues -- 6.83492 6.99888 7.06457 23.58027 23.76390 Alpha virt. eigenvalues -- 23.78002 23.85735 23.87157 23.94755 49.68853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284989 0.189336 -0.016747 -0.064769 -0.039180 0.000481 2 C 0.189336 5.521041 -0.179783 0.259037 -0.074524 0.002358 3 C -0.016747 -0.179783 5.799798 -0.102075 -0.067098 0.020201 4 C -0.064769 0.259037 -0.102075 5.488508 0.151238 -0.042319 5 C -0.039180 -0.074524 -0.067098 0.151238 5.305608 0.403118 6 H 0.000481 0.002358 0.020201 -0.042319 0.403118 0.505709 7 H 0.001615 -0.008018 0.026373 -0.063435 0.417639 -0.020253 8 H -0.000261 0.006167 -0.025109 -0.009269 0.402608 -0.020567 9 H 0.005693 -0.034471 0.072916 0.314929 -0.044329 -0.003557 10 H 0.002702 -0.019035 -0.001267 0.436431 -0.037365 -0.003424 11 C -0.044073 -0.118512 0.213775 -0.208409 -0.010674 0.001966 12 H 0.004699 0.018440 -0.059947 -0.016241 -0.001842 0.000194 13 H -0.006209 -0.013277 0.014607 -0.015599 -0.002423 -0.000052 14 H 0.002388 -0.031651 0.007366 0.030614 0.002366 0.000003 15 O -0.031472 -0.042090 0.051518 -0.042227 0.027036 -0.001669 16 H -0.001793 0.030815 -0.025383 0.030438 -0.003223 0.000019 17 H 0.002403 -0.015930 0.053367 -0.022330 -0.007073 0.000127 18 H -0.043068 0.335274 0.075517 -0.038094 0.006434 -0.000007 19 H -0.055931 0.419950 0.017129 -0.012777 0.006377 -0.000013 20 H 0.427052 -0.051543 0.006291 0.003004 -0.000029 -0.000000 21 H 0.319200 0.028570 -0.014135 0.001161 0.002992 -0.000000 22 H 0.425847 -0.070691 0.050636 -0.005930 0.001632 0.000000 7 8 9 10 11 12 1 C 0.001615 -0.000261 0.005693 0.002702 -0.044073 0.004699 2 C -0.008018 0.006167 -0.034471 -0.019035 -0.118512 0.018440 3 C 0.026373 -0.025109 0.072916 -0.001267 0.213775 -0.059947 4 C -0.063435 -0.009269 0.314929 0.436431 -0.208409 -0.016241 5 C 0.417639 0.402608 -0.044329 -0.037365 -0.010674 -0.001842 6 H -0.020253 -0.020567 -0.003557 -0.003424 0.001966 0.000194 7 H 0.548204 -0.028786 0.006466 -0.005852 -0.004894 0.002781 8 H -0.028786 0.544370 -0.007030 0.005334 -0.008467 -0.000172 9 H 0.006466 -0.007030 0.562992 -0.026441 0.023878 -0.000088 10 H -0.005852 0.005334 -0.026441 0.500464 -0.021857 -0.000235 11 C -0.004894 -0.008467 0.023878 -0.021857 5.412067 0.425755 12 H 0.002781 -0.000172 -0.000088 -0.000235 0.425755 0.506015 13 H -0.000457 0.000030 -0.000154 -0.001426 0.409815 -0.018759 14 H 0.000636 -0.000151 -0.000197 -0.000081 0.358127 -0.020090 15 O -0.003968 0.013869 -0.009537 0.006653 0.003015 0.003187 16 H -0.000010 0.000033 0.000700 -0.000254 -0.020449 -0.000526 17 H 0.000364 -0.002521 0.002790 -0.000466 0.006559 0.000313 18 H 0.000035 -0.000007 0.006297 -0.000662 0.012284 -0.000150 19 H -0.000045 -0.000008 -0.000513 0.001818 -0.014221 -0.000055 20 H 0.000001 0.000001 -0.000012 -0.000015 0.003955 0.000005 21 H -0.000006 -0.000037 -0.000038 -0.000002 -0.006243 -0.000269 22 H -0.000009 0.000002 0.000037 -0.000041 -0.021148 0.000582 13 14 15 16 17 18 1 C -0.006209 0.002388 -0.031472 -0.001793 0.002403 -0.043068 2 C -0.013277 -0.031651 -0.042090 0.030815 -0.015930 0.335274 3 C 0.014607 0.007366 0.051518 -0.025383 0.053367 0.075517 4 C -0.015599 0.030614 -0.042227 0.030438 -0.022330 -0.038094 5 C -0.002423 0.002366 0.027036 -0.003223 -0.007073 0.006434 6 H -0.000052 0.000003 -0.001669 0.000019 0.000127 -0.000007 7 H -0.000457 0.000636 -0.003968 -0.000010 0.000364 0.000035 8 H 0.000030 -0.000151 0.013869 0.000033 -0.002521 -0.000007 9 H -0.000154 -0.000197 -0.009537 0.000700 0.002790 0.006297 10 H -0.001426 -0.000081 0.006653 -0.000254 -0.000466 -0.000662 11 C 0.409815 0.358127 0.003015 -0.020449 0.006559 0.012284 12 H -0.018759 -0.020090 0.003187 -0.000526 0.000313 -0.000150 13 H 0.467490 -0.019528 0.002762 -0.000146 -0.000212 -0.000085 14 H -0.019528 0.538963 -0.005360 0.002668 0.000714 -0.000169 15 O 0.002762 -0.005360 7.714454 0.305103 0.301520 -0.011290 16 H -0.000146 0.002668 0.305103 0.325152 -0.022592 -0.001554 17 H -0.000212 0.000714 0.301520 -0.022592 0.327572 0.003052 18 H -0.000085 -0.000169 -0.011290 -0.001554 0.003052 0.552507 19 H -0.001106 -0.000752 0.006556 0.000240 -0.000556 -0.026582 20 H -0.000004 0.000250 -0.000610 -0.000341 0.000137 -0.003004 21 H -0.000019 -0.001640 0.016720 0.012731 -0.005607 -0.009034 22 H 0.000058 0.001950 -0.005283 -0.000804 0.000568 0.005887 19 20 21 22 1 C -0.055931 0.427052 0.319200 0.425847 2 C 0.419950 -0.051543 0.028570 -0.070691 3 C 0.017129 0.006291 -0.014135 0.050636 4 C -0.012777 0.003004 0.001161 -0.005930 5 C 0.006377 -0.000029 0.002992 0.001632 6 H -0.000013 -0.000000 -0.000000 0.000000 7 H -0.000045 0.000001 -0.000006 -0.000009 8 H -0.000008 0.000001 -0.000037 0.000002 9 H -0.000513 -0.000012 -0.000038 0.000037 10 H 0.001818 -0.000015 -0.000002 -0.000041 11 C -0.014221 0.003955 -0.006243 -0.021148 12 H -0.000055 0.000005 -0.000269 0.000582 13 H -0.001106 -0.000004 -0.000019 0.000058 14 H -0.000752 0.000250 -0.001640 0.001950 15 O 0.006556 -0.000610 0.016720 -0.005283 16 H 0.000240 -0.000341 0.012731 -0.000804 17 H -0.000556 0.000137 -0.005607 0.000568 18 H -0.026582 -0.003004 -0.009034 0.005887 19 H 0.495731 -0.001860 0.005712 -0.006004 20 H -0.001860 0.478564 -0.015655 -0.018552 21 H 0.005712 -0.015655 0.626779 -0.033650 22 H -0.006004 -0.018552 -0.033650 0.524061 Mulliken charges: 1 1 C -0.362905 2 C -0.151463 3 C 0.082051 4 C -0.071887 5 C -0.439287 6 H 0.157686 7 H 0.131618 8 H 0.129970 9 H 0.129669 10 H 0.165019 11 C -0.392250 12 H 0.156403 13 H 0.184697 14 H 0.133573 15 O -0.298888 16 H 0.369176 17 H 0.377801 18 H 0.136418 19 H 0.166908 20 H 0.172367 21 H 0.072472 22 H 0.150852 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032785 2 C 0.151863 3 C 0.082051 4 C 0.222802 5 C -0.020013 11 C 0.082422 15 O 0.448089 Electronic spatial extent (au): = 910.1541 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5205 Y= -2.6972 Z= -1.2568 Tot= 3.3416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6020 YY= -33.6140 ZZ= -39.2369 XY= -1.4859 XZ= -2.4073 YZ= 3.0591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1177 YY= 2.8703 ZZ= -2.7526 XY= -1.4859 XZ= -2.4073 YZ= 3.0591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4727 YYY= -19.6447 ZZZ= -8.2874 XYY= 1.7867 XXY= -1.1277 XXZ= 2.9735 XZZ= 5.1246 YZZ= -4.0573 YYZ= -5.7609 XYZ= 3.1795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.6250 YYYY= -169.5912 ZZZZ= -201.0370 XXXY= 0.2871 XXXZ= 0.8719 YYYX= -2.2717 YYYZ= 15.9647 ZZZX= -8.5848 ZZZY= 15.3149 XXYY= -162.6350 XXZZ= -151.3137 YYZZ= -62.7581 XXYZ= 3.1344 YYXZ= -3.4459 ZZXY= -5.6772 N-N= 3.563653996806D+02 E-N=-1.428229957873D+03 KE= 3.111671530727D+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 -0.008946259 -0.006355415 0.011545169 2 6 0.013966364 0.010273802 -0.021152762 3 6 -0.040808472 -0.058474206 0.026030654 4 6 0.029102042 0.015263541 -0.007729535 5 6 -0.009670583 -0.000147088 0.005800687 6 1 0.003786275 0.000455846 -0.000631567 7 1 0.003166584 0.002854707 0.006845225 8 1 0.004636904 -0.000743121 0.003463366 9 1 -0.005570021 0.000192583 0.002967044 10 1 -0.004437048 0.002041739 -0.004688601 11 6 0.012161443 0.022585728 -0.006070068 12 1 -0.001305358 -0.004553007 -0.005005736 13 1 -0.000747094 0.002365024 -0.000352805 14 1 0.004393139 -0.006047942 0.001499846 15 8 -0.014471937 0.045136196 -0.030009496 16 1 -0.002160062 0.003657199 0.049469595 17 1 0.025080899 -0.039605806 -0.020486864 18 1 -0.004451929 0.000024401 0.004092766 19 1 0.001725854 0.002167607 0.004076176 20 1 0.002795842 0.002725776 -0.004811885 21 1 -0.002742369 0.003333376 -0.009280299 22 1 -0.005504214 0.002849062 -0.005570911 ------------------------------------------------------------------- Cartesian Forces: Max 0.058474206 RMS 0.016302383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050989310 RMS 0.009988743 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.03840 0.03840 0.03942 0.04739 Eigenvalues --- 0.04896 0.04896 0.05270 0.05270 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.07655 0.07655 0.11701 0.11701 0.15019 Eigenvalues --- 0.15019 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.21948 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 0.39877 RFO step: Lambda=-4.23474890D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.13536332 RMS(Int)= 0.00613880 Iteration 2 RMS(Cart)= 0.01050362 RMS(Int)= 0.00081959 Iteration 3 RMS(Cart)= 0.00006071 RMS(Int)= 0.00081901 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00081901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00812 0.00000 0.02088 0.02088 2.93106 R2 2.05980 -0.00103 0.00000 -0.00223 -0.00223 2.05757 R3 2.05980 0.00452 0.00000 0.00976 0.00976 2.06956 R4 2.05980 -0.00306 0.00000 -0.00661 -0.00661 2.05319 R5 2.91018 0.01001 0.00000 0.02576 0.02576 2.93594 R6 2.05980 0.00348 0.00000 0.00752 0.00752 2.06732 R7 2.05980 -0.00122 0.00000 -0.00264 -0.00264 2.05716 R8 2.91018 0.00603 0.00000 0.01550 0.01550 2.92568 R9 2.91018 -0.00157 0.00000 -0.00404 -0.00404 2.90614 R10 2.83459 0.01183 0.00000 0.02722 0.02722 2.86181 R11 2.91018 0.00697 0.00000 0.01793 0.01793 2.92811 R12 2.05980 0.00377 0.00000 0.00814 0.00814 2.06794 R13 2.05980 -0.00114 0.00000 -0.00246 -0.00246 2.05735 R14 2.05980 -0.00063 0.00000 -0.00136 -0.00136 2.05844 R15 2.05980 -0.00312 0.00000 -0.00673 -0.00673 2.05307 R16 2.05980 0.00042 0.00000 0.00092 0.00092 2.06072 R17 2.05980 -0.00290 0.00000 -0.00626 -0.00626 2.05354 R18 2.05980 -0.00170 0.00000 -0.00366 -0.00366 2.05614 R19 2.05980 -0.00150 0.00000 -0.00324 -0.00324 2.05657 R20 1.98421 -0.04947 0.00000 -0.09452 -0.09452 1.88970 R21 1.98421 -0.05099 0.00000 -0.09742 -0.09742 1.88679 A1 1.91063 0.00352 0.00000 0.00941 0.00936 1.91999 A2 1.91063 0.00960 0.00000 0.04117 0.04040 1.95103 A3 1.91063 0.00820 0.00000 0.03824 0.03740 1.94803 A4 1.91063 -0.00893 0.00000 -0.04531 -0.04529 1.86534 A5 1.91063 -0.00656 0.00000 -0.02969 -0.02981 1.88082 A6 1.91063 -0.00584 0.00000 -0.01380 -0.01522 1.89542 A7 1.91063 0.03661 0.00000 0.12819 0.12783 2.03846 A8 1.91063 -0.01054 0.00000 -0.02694 -0.02705 1.88358 A9 1.91063 -0.00684 0.00000 -0.00650 -0.00610 1.90453 A10 1.91063 -0.00987 0.00000 -0.02854 -0.02949 1.88114 A11 1.91063 -0.01322 0.00000 -0.04534 -0.04716 1.86347 A12 1.91063 0.00387 0.00000 -0.02087 -0.02262 1.88801 A13 1.91063 -0.00314 0.00000 0.00030 -0.00331 1.90732 A14 1.91063 0.00656 0.00000 0.05578 0.05433 1.96496 A15 1.91063 0.00030 0.00000 -0.01859 -0.01831 1.89232 A16 1.91063 0.00875 0.00000 0.05825 0.05630 1.96694 A17 1.91063 -0.00486 0.00000 -0.04922 -0.04865 1.86198 A18 1.91063 -0.00761 0.00000 -0.04651 -0.04504 1.86560 A19 1.91063 0.03569 0.00000 0.12506 0.12470 2.03533 A20 1.91063 -0.00941 0.00000 -0.02760 -0.02874 1.88190 A21 1.91063 -0.01431 0.00000 -0.05302 -0.05519 1.85545 A22 1.91063 -0.01038 0.00000 -0.02545 -0.02544 1.88520 A23 1.91063 -0.00531 0.00000 0.00182 0.00270 1.91334 A24 1.91063 0.00372 0.00000 -0.02081 -0.02262 1.88802 A25 1.91063 0.00207 0.00000 0.00506 0.00503 1.91567 A26 1.91063 0.00809 0.00000 0.03544 0.03495 1.94558 A27 1.91063 0.00651 0.00000 0.02895 0.02847 1.93910 A28 1.91063 -0.00616 0.00000 -0.02935 -0.02938 1.88125 A29 1.91063 -0.00530 0.00000 -0.02552 -0.02553 1.88510 A30 1.91063 -0.00522 0.00000 -0.01458 -0.01544 1.89519 A31 1.91063 0.00789 0.00000 0.03415 0.03373 1.94437 A32 1.91063 -0.00573 0.00000 -0.02604 -0.02572 1.88491 A33 1.91063 0.01002 0.00000 0.04260 0.04222 1.95285 A34 1.91063 -0.00159 0.00000 -0.00836 -0.00810 1.90254 A35 1.91063 -0.00770 0.00000 -0.02775 -0.02874 1.88189 A36 1.91063 -0.00289 0.00000 -0.01460 -0.01427 1.89636 A37 1.91063 0.00194 0.00000 0.00588 0.00587 1.91651 A38 1.91063 0.00476 0.00000 0.01764 0.01764 1.92827 A39 1.91063 -0.00441 0.00000 -0.02275 -0.02276 1.88788 D1 3.14159 0.00051 0.00000 0.01133 0.01183 -3.12977 D2 -1.04720 0.00438 0.00000 0.03838 0.03847 -1.00872 D3 1.04720 -0.00153 0.00000 -0.00767 -0.00814 1.03905 D4 -1.04720 -0.00239 0.00000 -0.01320 -0.01311 -1.06031 D5 1.04720 0.00148 0.00000 0.01385 0.01353 1.06073 D6 3.14159 -0.00443 0.00000 -0.03220 -0.03308 3.10851 D7 1.04720 0.00136 0.00000 0.01852 0.01931 1.06651 D8 3.14159 0.00523 0.00000 0.04557 0.04596 -3.09563 D9 -1.04720 -0.00068 0.00000 -0.00047 -0.00066 -1.04785 D10 3.14159 -0.00843 0.00000 -0.07852 -0.07789 3.06370 D11 -1.04720 0.00438 0.00000 0.02716 0.02740 -1.01980 D12 1.04720 -0.00074 0.00000 -0.00703 -0.00667 1.04053 D13 1.04720 -0.01190 0.00000 -0.10654 -0.10582 0.94138 D14 3.14159 0.00092 0.00000 -0.00087 -0.00053 3.14106 D15 -1.04720 -0.00420 0.00000 -0.03506 -0.03459 -1.08179 D16 -1.04720 -0.00249 0.00000 -0.03574 -0.03644 -1.08364 D17 1.04720 0.01032 0.00000 0.06994 0.06885 1.11605 D18 3.14159 0.00520 0.00000 0.03575 0.03479 -3.10681 D19 3.14159 0.00707 0.00000 0.07072 0.06987 -3.07172 D20 -1.04720 0.01045 0.00000 0.09924 0.09836 -0.94883 D21 1.04720 0.00047 0.00000 0.02438 0.02533 1.07253 D22 1.04720 -0.00440 0.00000 -0.03344 -0.03429 1.01291 D23 3.14159 -0.00102 0.00000 -0.00493 -0.00580 3.13580 D24 -1.04720 -0.01100 0.00000 -0.07979 -0.07883 -1.12603 D25 -1.04720 0.00253 0.00000 0.01800 0.01792 -1.02928 D26 1.04720 0.00592 0.00000 0.04651 0.04641 1.09361 D27 3.14159 -0.00406 0.00000 -0.02835 -0.02663 3.11497 D28 3.14159 -0.00120 0.00000 -0.02273 -0.02368 3.11791 D29 -1.04720 -0.00183 0.00000 -0.02801 -0.02927 -1.07647 D30 1.04720 -0.00274 0.00000 -0.03575 -0.03738 1.00982 D31 -1.04720 0.00433 0.00000 0.04746 0.04906 -0.99814 D32 1.04720 0.00371 0.00000 0.04219 0.04347 1.09067 D33 3.14159 0.00279 0.00000 0.03444 0.03536 -3.10623 D34 1.04720 -0.00092 0.00000 -0.00564 -0.00529 1.04191 D35 3.14159 -0.00155 0.00000 -0.01091 -0.01088 3.13072 D36 -1.04720 -0.00246 0.00000 -0.01866 -0.01899 -1.06618 D37 -1.04720 -0.00229 0.00000 -0.00817 -0.00837 -1.05556 D38 1.04720 -0.00360 0.00000 -0.02164 -0.02183 1.02537 D39 3.14159 0.00435 0.00000 0.03299 0.03367 -3.10792 D40 -1.04720 0.00304 0.00000 0.01952 0.02021 -1.02699 D41 1.04720 0.00126 0.00000 0.02027 0.01978 1.06698 D42 3.14159 -0.00004 0.00000 0.00681 0.00632 -3.13528 D43 3.14159 0.00043 0.00000 -0.00546 -0.00606 3.13553 D44 -1.04720 -0.00088 0.00000 -0.01661 -0.01742 -1.06462 D45 1.04720 0.00166 0.00000 0.00497 0.00459 1.05179 D46 1.04720 -0.00354 0.00000 -0.03266 -0.03282 1.01438 D47 3.14159 -0.00485 0.00000 -0.04380 -0.04418 3.09742 D48 -1.04720 -0.00230 0.00000 -0.02223 -0.02216 -1.06936 D49 -1.04720 0.00151 0.00000 0.00730 0.00805 -1.03914 D50 1.04720 0.00020 0.00000 -0.00384 -0.00330 1.04389 D51 3.14159 0.00275 0.00000 0.01773 0.01871 -3.12288 Item Value Threshold Converged? Maximum Force 0.050989 0.000450 NO RMS Force 0.009989 0.000300 NO Maximum Displacement 0.546858 0.001800 NO RMS Displacement 0.137912 0.001200 NO Predicted change in Energy=-2.412592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163456 0.039063 -0.035853 2 6 0 0.035464 -0.013582 1.501488 3 6 0 1.500076 -0.071018 2.016644 4 6 0 1.500933 -0.004500 3.563419 5 6 0 2.886441 0.046912 4.255262 6 1 0 2.756930 0.097560 5.335627 7 1 0 3.475214 -0.838620 4.032718 8 1 0 3.449503 0.926538 3.941612 9 1 0 0.940950 0.887452 3.860654 10 1 0 0.952709 -0.879946 3.907385 11 6 0 2.269545 -1.287198 1.474572 12 1 0 3.297311 -1.295691 1.827443 13 1 0 1.767094 -2.186411 1.825051 14 1 0 2.290748 -1.301915 0.386590 15 8 0 2.228044 1.163763 1.527969 16 1 0 2.227534 1.183990 0.528190 17 1 0 1.773731 1.990021 1.856291 18 1 0 -0.435695 0.874689 1.932501 19 1 0 -0.471184 -0.892300 1.896731 20 1 0 -1.225061 0.088629 -0.272646 21 1 0 0.302228 0.927317 -0.475774 22 1 0 0.243900 -0.842798 -0.522541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551052 0.000000 3 C 2.644277 1.553632 0.000000 4 C 3.965709 2.529671 1.548204 0.000000 5 C 5.264560 3.964214 2.635777 1.549491 0.000000 6 H 6.114317 4.703121 3.552991 2.174550 1.089278 7 H 5.528428 4.349677 2.924882 2.194034 1.086437 8 H 5.446220 4.300429 2.915627 2.192439 1.090485 9 H 4.137904 2.682803 2.152129 1.094307 2.155727 10 H 4.199944 2.716664 2.128116 1.088700 2.172418 11 C 3.155922 2.571758 1.537861 2.568922 3.145257 12 H 4.150945 3.519900 2.183042 2.812073 2.804585 13 H 3.484641 2.797217 2.140770 2.802410 3.485196 14 H 2.828391 2.826500 2.190284 3.521268 4.140145 15 O 3.070792 2.488825 1.514406 2.456946 3.019763 16 H 2.710319 2.680794 2.078397 3.339621 3.951983 17 H 3.337535 2.676170 2.085302 2.639473 3.281594 18 H 2.155645 1.093978 2.156073 2.680185 4.137271 19 H 2.167260 1.088602 2.138866 2.730436 4.209326 20 H 1.088822 2.178743 3.562683 4.706921 6.116219 21 H 1.095165 2.205906 2.940010 4.315119 5.462231 22 H 1.086500 2.197212 2.936169 4.356368 5.531908 6 7 8 9 10 6 H 0.000000 7 H 1.757821 0.000000 8 H 1.763559 1.767695 0.000000 9 H 2.469263 3.071063 2.510164 0.000000 10 H 2.500121 2.525955 3.081970 1.768055 0.000000 11 C 4.130719 2.863385 3.518410 3.491082 2.796156 12 H 3.813202 2.259159 3.071021 3.801644 3.161670 13 H 4.303539 3.099679 4.123201 3.778205 2.589632 14 H 5.164186 3.861587 4.352803 4.322546 3.790040 15 O 3.989331 3.440747 2.715494 2.678503 3.385978 16 H 4.957019 4.234309 3.634685 3.584488 4.159804 17 H 4.080915 3.953870 2.878849 2.434473 3.621847 18 H 4.730544 4.758313 4.374240 2.369196 2.984388 19 H 4.819393 4.487692 4.781369 3.003104 2.463808 20 H 6.878158 6.441159 6.349299 4.734331 4.811806 21 H 6.362895 5.789031 5.423895 4.383396 4.785541 22 H 6.443425 5.584962 5.773656 4.763617 4.486428 11 12 13 14 15 11 C 0.000000 12 H 1.086689 0.000000 13 H 1.088061 1.770579 0.000000 14 H 1.088288 1.757631 1.767969 0.000000 15 O 2.451894 2.698505 3.394761 2.717765 0.000000 16 H 2.646540 2.996882 3.640530 2.490737 0.999984 17 H 3.336421 3.621882 4.176555 3.642001 0.998448 18 H 3.493104 4.319365 3.772818 3.815879 2.709745 19 H 2.801028 3.790656 2.586455 3.174362 3.413094 20 H 4.142214 5.174801 4.304548 3.837853 4.040057 21 H 3.546585 4.383731 4.139436 3.109238 2.789205 22 H 2.879096 3.879544 3.104288 2.286241 3.488224 16 17 18 19 20 16 H 0.000000 17 H 1.618479 0.000000 18 H 3.026639 2.476154 0.000000 19 H 3.669736 3.653636 1.767707 0.000000 20 H 3.709658 4.140099 2.470559 2.497348 0.000000 21 H 2.186464 2.955197 2.519343 3.088357 1.754214 22 H 3.024352 4.003010 3.072270 2.523227 1.757228 21 22 21 H 0.000000 22 H 1.771693 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.623659 -0.136675 0.103818 2 6 0 1.250031 -0.607308 0.649170 3 6 0 -0.012180 0.065245 0.042319 4 6 0 -1.279512 -0.607682 0.623675 5 6 0 -2.640701 -0.129532 0.058468 6 1 0 -3.451249 -0.677164 0.537672 7 1 0 -2.799259 0.928893 0.245398 8 1 0 -2.703542 -0.305991 -1.015810 9 1 0 -1.198629 -1.684394 0.445753 10 1 0 -1.250001 -0.437958 1.698659 11 6 0 -0.013809 1.592114 0.225861 12 1 0 -0.892360 2.044906 -0.225826 13 1 0 -0.015970 1.802385 1.293410 14 1 0 0.865225 2.055112 -0.218324 15 8 0 -0.024948 -0.198691 -1.448855 16 1 0 0.794412 0.191268 -1.869032 17 1 0 -0.030372 -1.180587 -1.629822 18 1 0 1.170370 -1.684592 0.476250 19 1 0 1.213681 -0.432159 1.722974 20 1 0 3.426676 -0.685110 0.593630 21 1 0 2.720136 -0.324032 -0.970880 22 1 0 2.785544 0.921978 0.286927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0854077 1.5395376 1.5326220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0642706032 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.26D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.943414 -0.331592 -0.003920 0.001377 Ang= -38.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.721100293 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 0.005806074 -0.001388243 0.010622663 2 6 0.008214970 0.008773651 -0.012760983 3 6 -0.025223434 -0.040839021 0.015801288 4 6 0.017016507 0.010248465 -0.004158164 5 6 -0.007920931 -0.000654978 -0.006847890 6 1 -0.000643852 0.000396545 -0.000030136 7 1 0.002050950 -0.001472806 0.000615142 8 1 0.001657583 0.000207310 0.001017764 9 1 -0.004424602 -0.001755157 0.001501485 10 1 -0.003074029 0.000483341 -0.000544018 11 6 0.001961047 0.016187257 0.000383674 12 1 0.001178804 -0.000937095 0.001501218 13 1 -0.000547164 -0.000584080 -0.000230378 14 1 -0.001287184 -0.001487422 -0.002199465 15 8 -0.000410377 0.026010684 -0.018583175 16 1 0.000647219 0.001616903 0.017979871 17 1 0.009230442 -0.013388442 -0.006286430 18 1 -0.002646522 -0.001868729 0.003542800 19 1 -0.000467507 0.000342226 0.002685686 20 1 -0.000261850 0.000936992 0.000413557 21 1 -0.000944619 0.000702915 -0.002101792 22 1 0.000088472 -0.001530318 -0.002322716 ------------------------------------------------------------------- Cartesian Forces: Max 0.040839021 RMS 0.009174277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018384434 RMS 0.003763085 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-02 DEPred=-2.41D-02 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 5.0454D-01 1.2101D+00 Trust test= 8.35D-01 RLast= 4.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.00369 0.03124 0.03142 0.03858 0.04060 Eigenvalues --- 0.04702 0.04849 0.05289 0.05344 0.05374 Eigenvalues --- 0.05525 0.05545 0.05582 0.05719 0.05993 Eigenvalues --- 0.08795 0.08877 0.12590 0.12606 0.14883 Eigenvalues --- 0.15414 0.15657 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16289 0.22021 0.23784 0.28383 Eigenvalues --- 0.28519 0.28519 0.28519 0.30644 0.32889 Eigenvalues --- 0.34707 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35099 0.39811 0.40510 RFO step: Lambda=-9.03390190D-03 EMin= 2.36797765D-03 Quartic linear search produced a step of 0.26340. Iteration 1 RMS(Cart)= 0.02988761 RMS(Int)= 0.00140477 Iteration 2 RMS(Cart)= 0.00199531 RMS(Int)= 0.00085988 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00085988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93106 -0.00720 0.00550 -0.03342 -0.02792 2.90314 R2 2.05757 0.00021 -0.00059 0.00104 0.00045 2.05802 R3 2.06956 0.00101 0.00257 0.00218 0.00475 2.07431 R4 2.05319 0.00232 -0.00174 0.00900 0.00726 2.06045 R5 2.93594 -0.00903 0.00679 -0.04190 -0.03511 2.90083 R6 2.06732 0.00102 0.00198 0.00251 0.00449 2.07181 R7 2.05716 0.00092 -0.00070 0.00356 0.00287 2.06003 R8 2.92568 -0.00811 0.00408 -0.03656 -0.03247 2.89321 R9 2.90614 -0.00958 -0.00106 -0.04001 -0.04107 2.86506 R10 2.86181 0.01838 0.00717 0.06506 0.07223 2.93405 R11 2.92811 -0.00674 0.00472 -0.03106 -0.02633 2.90178 R12 2.06794 0.00124 0.00214 0.00320 0.00535 2.07329 R13 2.05735 0.00099 -0.00065 0.00379 0.00314 2.06049 R14 2.05844 0.00007 -0.00036 0.00042 0.00006 2.05850 R15 2.05307 0.00219 -0.00177 0.00857 0.00679 2.05986 R16 2.06072 0.00073 0.00024 0.00242 0.00266 2.06338 R17 2.05354 0.00161 -0.00165 0.00649 0.00484 2.05838 R18 2.05614 0.00066 -0.00096 0.00282 0.00186 2.05799 R19 2.05657 0.00219 -0.00085 0.00811 0.00725 2.06382 R20 1.88970 -0.01794 -0.02490 -0.04175 -0.06665 1.82305 R21 1.88679 -0.01735 -0.02566 -0.03953 -0.06519 1.82161 A1 1.91999 -0.00172 0.00246 -0.01865 -0.01604 1.90395 A2 1.95103 0.00262 0.01064 0.01441 0.02456 1.97559 A3 1.94803 0.00201 0.00985 0.01326 0.02259 1.97062 A4 1.86534 -0.00124 -0.01193 -0.00988 -0.02164 1.84371 A5 1.88082 -0.00031 -0.00785 0.00040 -0.00735 1.87348 A6 1.89542 -0.00160 -0.00401 -0.00083 -0.00581 1.88960 A7 2.03846 -0.00360 0.03367 -0.03209 0.00127 2.03973 A8 1.88358 0.00247 -0.00713 0.03702 0.02959 1.91318 A9 1.90453 0.00220 -0.00161 0.01316 0.01167 1.91620 A10 1.88114 0.00127 -0.00777 0.01944 0.01100 1.89214 A11 1.86347 -0.00016 -0.01242 -0.01053 -0.02341 1.84006 A12 1.88801 -0.00226 -0.00596 -0.02880 -0.03529 1.85273 A13 1.90732 0.00173 -0.00087 0.04667 0.04162 1.94894 A14 1.96496 0.00134 0.01431 0.02801 0.03820 2.00316 A15 1.89232 -0.00080 -0.00482 -0.02712 -0.03049 1.86183 A16 1.96694 0.00178 0.01483 0.02817 0.03829 2.00523 A17 1.86198 -0.00186 -0.01281 -0.03477 -0.04614 1.81585 A18 1.86560 -0.00260 -0.01186 -0.04966 -0.05990 1.80569 A19 2.03533 -0.00121 0.03284 -0.01715 0.01517 2.05050 A20 1.88190 0.00059 -0.00757 0.01782 0.00906 1.89096 A21 1.85545 -0.00100 -0.01454 -0.01536 -0.03045 1.82500 A22 1.88520 0.00195 -0.00670 0.03697 0.02975 1.91495 A23 1.91334 0.00154 0.00071 0.00798 0.00917 1.92251 A24 1.88802 -0.00207 -0.00596 -0.03343 -0.03994 1.84808 A25 1.91567 -0.00183 0.00133 -0.01773 -0.01629 1.89938 A26 1.94558 0.00178 0.00921 0.00999 0.01886 1.96445 A27 1.93910 0.00249 0.00750 0.01591 0.02309 1.96219 A28 1.88125 -0.00029 -0.00774 -0.00097 -0.00862 1.87264 A29 1.88510 -0.00072 -0.00673 -0.00528 -0.01188 1.87322 A30 1.89519 -0.00158 -0.00407 -0.00272 -0.00745 1.88775 A31 1.94437 0.00053 0.00889 0.00303 0.01164 1.95601 A32 1.88491 -0.00055 -0.00678 -0.00630 -0.01294 1.87197 A33 1.95285 0.00085 0.01112 0.00227 0.01313 1.96599 A34 1.90254 -0.00037 -0.00213 -0.00536 -0.00738 1.89516 A35 1.88189 0.00042 -0.00757 0.01822 0.01008 1.89197 A36 1.89636 -0.00095 -0.00376 -0.01263 -0.01626 1.88010 A37 1.91651 0.00287 0.00155 0.02506 0.02628 1.94279 A38 1.92827 0.00231 0.00465 0.01918 0.02350 1.95177 A39 1.88788 -0.00189 -0.00599 -0.00133 -0.00793 1.87995 D1 -3.12977 -0.00036 0.00311 -0.00759 -0.00446 -3.13422 D2 -1.00872 0.00078 0.01013 0.02513 0.03540 -0.97333 D3 1.03905 0.00066 -0.00215 0.01865 0.01640 1.05545 D4 -1.06031 -0.00137 -0.00345 -0.02300 -0.02674 -1.08705 D5 1.06073 -0.00024 0.00356 0.00973 0.01312 1.07385 D6 3.10851 -0.00036 -0.00871 0.00324 -0.00588 3.10263 D7 1.06651 -0.00013 0.00509 -0.00427 0.00109 1.06760 D8 -3.09563 0.00101 0.01211 0.02845 0.04094 -3.05469 D9 -1.04785 0.00088 -0.00017 0.02197 0.02194 -1.02591 D10 3.06370 -0.00177 -0.02052 -0.03377 -0.05450 3.00920 D11 -1.01980 0.00288 0.00722 0.05957 0.06727 -0.95253 D12 1.04053 -0.00005 -0.00176 -0.00270 -0.00439 1.03614 D13 0.94138 -0.00354 -0.02787 -0.07573 -0.10377 0.83760 D14 3.14106 0.00110 -0.00014 0.01761 0.01799 -3.12413 D15 -1.08179 -0.00183 -0.00911 -0.04466 -0.05367 -1.13546 D16 -1.08364 -0.00146 -0.00960 -0.04658 -0.05676 -1.14040 D17 1.11605 0.00319 0.01814 0.04676 0.06501 1.18106 D18 -3.10681 0.00026 0.00916 -0.01551 -0.00665 -3.11346 D19 -3.07172 0.00116 0.01840 0.00764 0.02626 -3.04547 D20 -0.94883 0.00335 0.02591 0.05840 0.08454 -0.86429 D21 1.07253 0.00075 0.00667 0.02069 0.02824 1.10076 D22 1.01291 -0.00324 -0.00903 -0.08574 -0.09562 0.91729 D23 3.13580 -0.00105 -0.00153 -0.03498 -0.03733 3.09847 D24 -1.12603 -0.00365 -0.02076 -0.07269 -0.09364 -1.21967 D25 -1.02928 0.00010 0.00472 -0.01924 -0.01457 -1.04385 D26 1.09361 0.00229 0.01222 0.03152 0.04371 1.13732 D27 3.11497 -0.00032 -0.00701 -0.00619 -0.01259 3.10237 D28 3.11791 -0.00155 -0.00624 -0.04037 -0.04730 3.07061 D29 -1.07647 -0.00205 -0.00771 -0.04916 -0.05774 -1.13420 D30 1.00982 -0.00306 -0.00985 -0.06745 -0.07834 0.93148 D31 -0.99814 0.00322 0.01292 0.06635 0.08035 -0.91779 D32 1.09067 0.00273 0.01145 0.05756 0.06991 1.16058 D33 -3.10623 0.00172 0.00931 0.03928 0.04931 -3.05692 D34 1.04191 0.00032 -0.00139 0.00868 0.00743 1.04934 D35 3.13072 -0.00017 -0.00287 -0.00011 -0.00300 3.12771 D36 -1.06618 -0.00118 -0.00500 -0.01839 -0.02360 -1.08979 D37 -1.05556 0.00009 -0.00220 0.01693 0.01427 -1.04130 D38 1.02537 0.00100 -0.00575 0.04299 0.03710 1.06247 D39 -3.10792 -0.00054 0.00887 -0.00536 0.00407 -3.10385 D40 -1.02699 0.00037 0.00532 0.02070 0.02690 -1.00009 D41 1.06698 -0.00026 0.00521 0.00644 0.01107 1.07805 D42 -3.13528 0.00065 0.00166 0.03250 0.03390 -3.10137 D43 3.13553 0.00067 -0.00160 0.01166 0.01008 -3.13757 D44 -1.06462 0.00023 -0.00459 0.00519 0.00043 -1.06419 D45 1.05179 0.00117 0.00121 0.01966 0.02109 1.07288 D46 1.01438 -0.00081 -0.00864 -0.02904 -0.03796 0.97642 D47 3.09742 -0.00124 -0.01164 -0.03552 -0.04761 3.04980 D48 -1.06936 -0.00030 -0.00584 -0.02105 -0.02695 -1.09631 D49 -1.03914 -0.00030 0.00212 -0.01461 -0.01226 -1.05140 D50 1.04389 -0.00073 -0.00087 -0.02109 -0.02191 1.02198 D51 -3.12288 0.00021 0.00493 -0.00662 -0.00125 -3.12413 Item Value Threshold Converged? Maximum Force 0.018384 0.000450 NO RMS Force 0.003763 0.000300 NO Maximum Displacement 0.098664 0.001800 NO RMS Displacement 0.029894 0.001200 NO Predicted change in Energy=-5.124986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142295 0.043782 -0.025092 2 6 0 0.025067 -0.022582 1.500597 3 6 0 1.459672 -0.123229 2.037404 4 6 0 1.502916 0.005660 3.562376 5 6 0 2.884605 0.053883 4.230615 6 1 0 2.751075 0.141788 5.308129 7 1 0 3.468586 -0.848422 4.049006 8 1 0 3.475057 0.912687 3.904955 9 1 0 0.921172 0.890024 3.850789 10 1 0 0.939449 -0.853966 3.926295 11 6 0 2.270848 -1.271980 1.470834 12 1 0 3.300417 -1.260442 1.826250 13 1 0 1.799159 -2.195488 1.803487 14 1 0 2.283164 -1.279599 0.378804 15 8 0 2.214056 1.135955 1.531417 16 1 0 2.219961 1.177491 0.567613 17 1 0 1.812697 1.949425 1.857579 18 1 0 -0.457052 0.847303 1.961953 19 1 0 -0.492771 -0.898847 1.890937 20 1 0 -1.202065 0.119852 -0.264156 21 1 0 0.326419 0.929405 -0.473282 22 1 0 0.242820 -0.840743 -0.533176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536275 0.000000 3 C 2.616884 1.535052 0.000000 4 C 3.946911 2.536882 1.531020 0.000000 5 C 5.222381 3.954213 2.621445 1.535556 0.000000 6 H 6.068315 4.685663 3.526414 2.150368 1.089309 7 H 5.516590 4.362823 2.933970 2.197754 1.090032 8 H 5.411608 4.307911 2.936434 2.197589 1.091894 9 H 4.107255 2.675679 2.145933 1.097136 2.167595 10 H 4.193993 2.722371 2.091056 1.090362 2.168048 11 C 3.129262 2.570099 1.516126 2.568391 3.122659 12 H 4.120769 3.516570 2.173979 2.801456 2.771519 13 H 3.482424 2.821465 2.112872 2.833109 3.482645 14 H 2.792368 2.817359 2.183183 3.520769 4.120237 15 O 3.027863 2.476859 1.552630 2.430654 2.984323 16 H 2.686420 2.669868 2.104803 3.294837 3.888680 17 H 3.316311 2.685493 2.110180 2.603944 3.220772 18 H 2.166349 1.096353 2.149758 2.666682 4.116190 19 H 2.163920 1.090120 2.105960 2.755832 4.217636 20 H 1.089059 2.154180 3.527196 4.687463 6.075211 21 H 1.097677 2.212078 2.948872 4.303950 5.425633 22 H 1.090343 2.202961 2.933163 4.367813 5.520244 6 7 8 9 10 6 H 0.000000 7 H 1.755201 0.000000 8 H 1.757080 1.767003 0.000000 9 H 2.456062 3.090438 2.554559 0.000000 10 H 2.486560 2.532119 3.090441 1.745719 0.000000 11 C 4.117547 2.874187 3.485375 3.487130 2.824296 12 H 3.793614 2.266867 3.012309 3.792634 3.185841 13 H 4.318741 3.105468 4.109204 3.805613 2.654260 14 H 5.151459 3.880918 4.319777 4.314738 3.817254 15 O 3.942120 3.442361 2.696971 2.666743 3.364498 16 H 4.881317 4.217047 3.575366 3.542420 4.128834 17 H 4.006795 3.920749 2.833728 2.426940 3.591818 18 H 4.689000 4.758352 4.386458 2.338596 2.950114 19 H 4.825210 4.511336 4.804329 3.006711 2.489166 20 H 6.832141 6.430855 6.315500 4.694046 4.805651 21 H 6.318545 5.786620 5.392880 4.364960 4.786700 22 H 6.432539 5.603751 5.763583 4.761814 4.513574 11 12 13 14 15 11 C 0.000000 12 H 1.089250 0.000000 13 H 1.089044 1.768787 0.000000 14 H 1.092126 1.769258 1.761487 0.000000 15 O 2.409366 2.647608 3.368186 2.677348 0.000000 16 H 2.611188 2.948740 3.616828 2.465144 0.964717 17 H 3.276725 3.538014 4.145289 3.582557 0.963953 18 H 3.489126 4.310404 3.791329 3.812986 2.720938 19 H 2.820160 3.810933 2.634742 3.183918 3.405375 20 H 4.124137 5.152412 4.317787 3.810338 3.990793 21 H 3.522284 4.350625 4.137342 3.071579 2.761278 22 H 2.883560 3.884835 3.117294 2.277566 3.472125 16 17 18 19 20 16 H 0.000000 17 H 1.557485 0.000000 18 H 3.036381 2.525338 0.000000 19 H 3.663506 3.664553 1.747958 0.000000 20 H 3.677051 4.115566 2.457598 2.487020 0.000000 21 H 2.174974 2.946587 2.559480 3.098888 1.742232 22 H 3.032176 3.995656 3.092732 2.533929 1.755792 21 22 21 H 0.000000 22 H 1.773133 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.600975 -0.145644 0.057821 2 6 0 1.256174 -0.699904 0.552236 3 6 0 -0.007755 0.052983 0.114026 4 6 0 -1.280397 -0.699077 0.512535 5 6 0 -2.621288 -0.130525 0.026022 6 1 0 -3.426209 -0.767568 0.390540 7 1 0 -2.809399 0.875653 0.400708 8 1 0 -2.693097 -0.106991 -1.063254 9 1 0 -1.180995 -1.742316 0.187760 10 1 0 -1.255406 -0.722079 1.602368 11 6 0 -0.011712 1.533012 0.442868 12 1 0 -0.894277 2.036992 0.051015 13 1 0 -0.013961 1.622790 1.528203 14 1 0 0.874852 2.049283 0.068425 15 8 0 -0.025726 0.027662 -1.438294 16 1 0 0.759650 0.451194 -1.805014 17 1 0 -0.060975 -0.872358 -1.781698 18 1 0 1.156774 -1.748950 0.249558 19 1 0 1.233298 -0.695235 1.642106 20 1 0 3.405788 -0.775478 0.434166 21 1 0 2.699436 -0.161428 -1.035318 22 1 0 2.794348 0.870129 0.403739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1427216 1.5613226 1.5459990 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7959732463 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.25D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997131 -0.075692 -0.000903 0.000141 Ang= -8.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.726277183 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0044 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 0.000634711 -0.000261016 0.001861380 2 6 0.004165321 0.002775430 -0.002884535 3 6 -0.010326530 -0.015318829 0.006901266 4 6 0.004249099 0.002149365 -0.002614266 5 6 -0.001988173 -0.000602994 -0.001198774 6 1 0.000212489 0.000157149 0.000573327 7 1 -0.000438475 -0.000106774 0.000030976 8 1 -0.000151041 -0.000184304 -0.000147452 9 1 -0.000514114 -0.001136315 0.000182261 10 1 -0.001156833 -0.000816481 0.001988086 11 6 0.000822772 0.002265213 -0.000052961 12 1 -0.000809467 -0.000052446 0.000619996 13 1 0.000396645 -0.002071005 -0.000357722 14 1 -0.000989004 -0.000102913 0.000687262 15 8 0.011913174 0.006146923 -0.000356021 16 1 0.000975267 -0.000283796 -0.011813950 17 1 -0.004142630 0.010158516 0.005556247 18 1 -0.000261685 -0.001325596 0.000272855 19 1 -0.001630489 -0.001015951 0.000237284 20 1 -0.000607993 0.000030715 -0.000471377 21 1 -0.000105196 -0.000478042 0.000550765 22 1 -0.000247850 0.000073151 0.000435353 ------------------------------------------------------------------- Cartesian Forces: Max 0.015318829 RMS 0.003816478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019398359 RMS 0.002539731 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.18D-03 DEPred=-5.12D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1319D+00 Trust test= 1.01D+00 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00369 0.02975 0.03020 0.03202 0.03637 Eigenvalues --- 0.04533 0.04643 0.05015 0.05145 0.05183 Eigenvalues --- 0.05573 0.05615 0.05785 0.06071 0.06421 Eigenvalues --- 0.08939 0.09063 0.12681 0.12792 0.14919 Eigenvalues --- 0.15234 0.15610 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16152 0.16266 0.21331 0.22110 0.28185 Eigenvalues --- 0.28519 0.28519 0.28531 0.29109 0.33655 Eigenvalues --- 0.34789 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34859 0.37249 0.39892 0.49669 RFO step: Lambda=-2.34133708D-03 EMin= 2.36050562D-03 Quartic linear search produced a step of 0.03296. Iteration 1 RMS(Cart)= 0.02534652 RMS(Int)= 0.00050514 Iteration 2 RMS(Cart)= 0.00055100 RMS(Int)= 0.00009091 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90314 -0.00235 -0.00092 -0.01100 -0.01192 2.89122 R2 2.05802 0.00070 0.00001 0.00202 0.00204 2.06006 R3 2.07431 -0.00066 0.00016 -0.00107 -0.00091 2.07340 R4 2.06045 -0.00035 0.00024 -0.00035 -0.00011 2.06034 R5 2.90083 -0.00183 -0.00116 -0.00985 -0.01101 2.88982 R6 2.07181 -0.00082 0.00015 -0.00165 -0.00150 2.07030 R7 2.06003 0.00168 0.00009 0.00516 0.00525 2.06528 R8 2.89321 -0.00122 -0.00107 -0.00768 -0.00875 2.88446 R9 2.86506 -0.00067 -0.00135 -0.00736 -0.00872 2.85635 R10 2.93405 0.01940 0.00238 0.07023 0.07261 3.00666 R11 2.90178 -0.00247 -0.00087 -0.01135 -0.01221 2.88957 R12 2.07329 -0.00060 0.00018 -0.00087 -0.00069 2.07259 R13 2.06049 0.00190 0.00010 0.00586 0.00597 2.06645 R14 2.05850 0.00055 0.00000 0.00159 0.00159 2.06008 R15 2.05986 -0.00015 0.00022 0.00017 0.00039 2.06025 R16 2.06338 -0.00018 0.00009 -0.00019 -0.00010 2.06328 R17 2.05838 -0.00056 0.00016 -0.00125 -0.00109 2.05729 R18 2.05799 0.00148 0.00006 0.00442 0.00448 2.06248 R19 2.06382 -0.00070 0.00024 -0.00127 -0.00103 2.06279 R20 1.82305 0.01180 -0.00220 0.01960 0.01740 1.84045 R21 1.82161 0.01218 -0.00215 0.02067 0.01852 1.84012 A1 1.90395 0.00061 -0.00053 0.00245 0.00193 1.90588 A2 1.97559 -0.00044 0.00081 0.00184 0.00263 1.97822 A3 1.97062 -0.00042 0.00074 0.00129 0.00202 1.97264 A4 1.84371 0.00000 -0.00071 -0.00401 -0.00472 1.83899 A5 1.87348 -0.00012 -0.00024 -0.00307 -0.00330 1.87017 A6 1.88960 0.00040 -0.00019 0.00086 0.00064 1.89024 A7 2.03973 -0.00017 0.00004 0.00647 0.00645 2.04618 A8 1.91318 0.00047 0.00098 0.00753 0.00843 1.92160 A9 1.91620 -0.00062 0.00038 -0.00517 -0.00478 1.91142 A10 1.89214 -0.00003 0.00036 0.00328 0.00353 1.89566 A11 1.84006 0.00074 -0.00077 0.00165 0.00090 1.84096 A12 1.85273 -0.00044 -0.00116 -0.01643 -0.01758 1.83515 A13 1.94894 0.00068 0.00137 0.01254 0.01356 1.96250 A14 2.00316 -0.00008 0.00126 0.00892 0.00977 2.01293 A15 1.86183 -0.00036 -0.00100 -0.01037 -0.01121 1.85062 A16 2.00523 -0.00040 0.00126 0.00661 0.00740 2.01263 A17 1.81585 -0.00011 -0.00152 -0.01233 -0.01372 1.80213 A18 1.80569 0.00021 -0.00197 -0.01219 -0.01406 1.79164 A19 2.05050 -0.00070 0.00050 0.00584 0.00627 2.05677 A20 1.89096 -0.00008 0.00030 0.00136 0.00154 1.89249 A21 1.82500 0.00133 -0.00100 0.00594 0.00495 1.82995 A22 1.91495 0.00083 0.00098 0.00858 0.00949 1.92443 A23 1.92251 -0.00074 0.00030 -0.00556 -0.00526 1.91725 A24 1.84808 -0.00066 -0.00132 -0.01931 -0.02061 1.82747 A25 1.89938 0.00053 -0.00054 0.00188 0.00134 1.90072 A26 1.96445 -0.00056 0.00062 -0.00029 0.00032 1.96477 A27 1.96219 -0.00017 0.00076 0.00296 0.00371 1.96591 A28 1.87264 -0.00002 -0.00028 -0.00272 -0.00300 1.86964 A29 1.87322 -0.00008 -0.00039 -0.00218 -0.00257 1.87066 A30 1.88775 0.00031 -0.00025 -0.00002 -0.00029 1.88746 A31 1.95601 -0.00075 0.00038 -0.00159 -0.00122 1.95479 A32 1.87197 0.00230 -0.00043 0.01153 0.01111 1.88308 A33 1.96599 -0.00085 0.00043 -0.00210 -0.00167 1.96431 A34 1.89516 -0.00081 -0.00024 -0.00625 -0.00649 1.88867 A35 1.89197 0.00096 0.00033 0.00660 0.00692 1.89889 A36 1.88010 -0.00088 -0.00054 -0.00884 -0.00936 1.87074 A37 1.94279 0.00006 0.00087 0.00980 0.01048 1.95327 A38 1.95177 0.00021 0.00077 0.01091 0.01150 1.96327 A39 1.87995 0.00080 -0.00026 0.01464 0.01406 1.89401 D1 -3.13422 0.00006 -0.00015 0.01544 0.01526 -3.11896 D2 -0.97333 0.00030 0.00117 0.03125 0.03245 -0.94088 D3 1.05545 -0.00031 0.00054 0.01277 0.01331 1.06876 D4 -1.08705 0.00020 -0.00088 0.01318 0.01226 -1.07479 D5 1.07385 0.00044 0.00043 0.02899 0.02944 1.10329 D6 3.10263 -0.00017 -0.00019 0.01051 0.01031 3.11294 D7 1.06760 0.00006 0.00004 0.01681 0.01682 1.08442 D8 -3.05469 0.00030 0.00135 0.03262 0.03401 -3.02068 D9 -1.02591 -0.00032 0.00072 0.01414 0.01487 -1.01104 D10 3.00920 0.00026 -0.00180 -0.02249 -0.02435 2.98485 D11 -0.95253 0.00027 0.00222 0.00849 0.01078 -0.94175 D12 1.03614 0.00026 -0.00014 -0.00829 -0.00842 1.02772 D13 0.83760 -0.00023 -0.00342 -0.04027 -0.04377 0.79383 D14 -3.12413 -0.00022 0.00059 -0.00930 -0.00864 -3.13277 D15 -1.13546 -0.00023 -0.00177 -0.02607 -0.02784 -1.16330 D16 -1.14040 -0.00007 -0.00187 -0.02373 -0.02567 -1.16606 D17 1.18106 -0.00006 0.00214 0.00725 0.00946 1.19052 D18 -3.11346 -0.00007 -0.00022 -0.00952 -0.00974 -3.12319 D19 -3.04547 -0.00034 0.00087 -0.01327 -0.01234 -3.05781 D20 -0.86429 0.00018 0.00279 0.00411 0.00696 -0.85733 D21 1.10076 0.00002 0.00093 -0.01444 -0.01346 1.08731 D22 0.91729 -0.00052 -0.00315 -0.04544 -0.04864 0.86865 D23 3.09847 0.00001 -0.00123 -0.02806 -0.02934 3.06913 D24 -1.21967 -0.00015 -0.00309 -0.04661 -0.04975 -1.26942 D25 -1.04385 -0.00052 -0.00048 -0.02647 -0.02696 -1.07081 D26 1.13732 0.00001 0.00144 -0.00909 -0.00766 1.12966 D27 3.10237 -0.00015 -0.00042 -0.02764 -0.02807 3.07430 D28 3.07061 -0.00029 -0.00156 -0.01732 -0.01891 3.05170 D29 -1.13420 -0.00026 -0.00190 -0.01856 -0.02049 -1.15470 D30 0.93148 -0.00035 -0.00258 -0.02323 -0.02585 0.90563 D31 -0.91779 0.00024 0.00265 0.01752 0.02020 -0.89759 D32 1.16058 0.00027 0.00230 0.01628 0.01861 1.17920 D33 -3.05692 0.00017 0.00163 0.01161 0.01326 -3.04366 D34 1.04934 0.00004 0.00024 -0.00153 -0.00128 1.04806 D35 3.12771 0.00008 -0.00010 -0.00277 -0.00287 3.12485 D36 -1.08979 -0.00002 -0.00078 -0.00744 -0.00822 -1.09801 D37 -1.04130 -0.00023 0.00047 0.01435 0.01473 -1.02657 D38 1.06247 0.00099 0.00122 0.04740 0.04870 1.11116 D39 -3.10385 -0.00078 0.00013 0.01057 0.01065 -3.09320 D40 -1.00009 0.00043 0.00089 0.04363 0.04462 -0.95547 D41 1.07805 -0.00037 0.00036 0.01367 0.01394 1.09199 D42 -3.10137 0.00084 0.00112 0.04673 0.04791 -3.05346 D43 -3.13757 -0.00026 0.00033 -0.02820 -0.02783 3.11778 D44 -1.06419 -0.00027 0.00001 -0.03053 -0.03049 -1.09467 D45 1.07288 -0.00040 0.00070 -0.02855 -0.02781 1.04507 D46 0.97642 -0.00032 -0.00125 -0.04218 -0.04347 0.93295 D47 3.04980 -0.00034 -0.00157 -0.04451 -0.04612 3.00369 D48 -1.09631 -0.00047 -0.00089 -0.04253 -0.04345 -1.13975 D49 -1.05140 0.00042 -0.00040 -0.02056 -0.02096 -1.07236 D50 1.02198 0.00040 -0.00072 -0.02289 -0.02362 0.99837 D51 -3.12413 0.00027 -0.00004 -0.02091 -0.02094 3.13811 Item Value Threshold Converged? Maximum Force 0.019398 0.000450 NO RMS Force 0.002540 0.000300 NO Maximum Displacement 0.090109 0.001800 NO RMS Displacement 0.025370 0.001200 NO Predicted change in Energy=-1.230817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142118 0.040764 -0.021198 2 6 0 0.022874 -0.035882 1.497913 3 6 0 1.448017 -0.138619 2.042839 4 6 0 1.503700 0.011586 3.560798 5 6 0 2.880424 0.041039 4.225545 6 1 0 2.751233 0.176528 5.299499 7 1 0 3.433724 -0.887553 4.083430 8 1 0 3.501746 0.865004 3.868958 9 1 0 0.926709 0.900700 3.842684 10 1 0 0.922719 -0.830394 3.947214 11 6 0 2.278140 -1.266490 1.474090 12 1 0 3.306520 -1.235656 1.830024 13 1 0 1.832530 -2.208062 1.799767 14 1 0 2.283756 -1.272849 0.382543 15 8 0 2.212716 1.154940 1.519971 16 1 0 2.213664 1.208386 0.547512 17 1 0 1.835287 1.979519 1.874666 18 1 0 -0.472879 0.817248 1.973983 19 1 0 -0.498950 -0.917814 1.877816 20 1 0 -1.201174 0.133188 -0.262566 21 1 0 0.335587 0.922451 -0.466461 22 1 0 0.228735 -0.846074 -0.535695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529966 0.000000 3 C 2.611696 1.529225 0.000000 4 C 3.942114 2.539802 1.526389 0.000000 5 C 5.212541 3.951137 2.616920 1.529093 0.000000 6 H 6.058030 4.684134 3.521864 2.146305 1.090149 7 H 5.522353 4.363958 2.944137 2.192393 1.090239 8 H 5.393554 4.305345 2.925709 2.194418 1.091839 9 H 4.100179 2.681801 2.142753 1.096769 2.168548 10 H 4.200129 2.727645 2.093116 1.093520 2.160896 11 C 3.130885 2.569277 1.511513 2.566629 3.105299 12 H 4.116962 3.511707 2.168598 2.793090 2.747732 13 H 3.503194 2.843297 2.118851 2.852402 3.470005 14 H 2.788091 2.808153 2.177503 3.515617 4.104994 15 O 3.026852 2.492780 1.591053 2.444369 3.001123 16 H 2.690071 2.692773 2.153286 3.319077 3.916017 17 H 3.356070 2.736536 2.159808 2.612614 3.221280 18 H 2.166352 1.095557 2.146687 2.659688 4.112988 19 H 2.156954 1.092899 2.103581 2.776116 4.225092 20 H 1.090138 2.150852 3.522355 4.685002 6.067213 21 H 1.097194 2.207931 2.942780 4.291035 5.409990 22 H 1.090284 2.198715 2.938703 4.375200 5.521578 6 7 8 9 10 6 H 0.000000 7 H 1.754106 0.000000 8 H 1.756052 1.766941 0.000000 9 H 2.444508 3.088839 2.575418 0.000000 10 H 2.487173 2.515346 3.087374 1.734252 0.000000 11 C 4.115807 2.878823 3.431599 3.483291 2.853714 12 H 3.786801 2.283680 2.933963 3.778666 3.213913 13 H 4.333406 3.085884 4.063443 3.828632 2.708737 14 H 5.147395 3.894539 4.267200 4.305632 3.841232 15 O 3.941082 3.497708 2.695070 2.667105 3.390745 16 H 4.892350 4.287682 3.578976 3.550927 4.169069 17 H 3.977338 3.956481 2.827796 2.421252 3.608857 18 H 4.675946 4.755802 4.403505 2.336205 2.925074 19 H 4.844501 4.509054 4.811305 3.033184 2.512209 20 H 6.823486 6.435205 6.302579 4.687221 4.812656 21 H 6.295874 5.794486 5.368772 4.349555 4.785156 22 H 6.438804 5.622276 5.748161 4.765353 4.536334 11 12 13 14 15 11 C 0.000000 12 H 1.088672 0.000000 13 H 1.091417 1.766108 0.000000 14 H 1.091580 1.772746 1.756915 0.000000 15 O 2.422748 2.647166 3.395970 2.681967 0.000000 16 H 2.643429 2.968588 3.658623 2.487701 0.973926 17 H 3.300478 3.536081 4.188252 3.606307 0.973752 18 H 3.487114 4.303371 3.807593 3.807916 2.744556 19 H 2.827860 3.819019 2.665827 3.178890 3.431835 20 H 4.132880 5.154801 4.351785 3.812853 3.984478 21 H 3.511511 4.331017 4.144483 3.055407 2.742913 22 H 2.901042 3.901431 3.143494 2.290941 3.487979 16 17 18 19 20 16 H 0.000000 17 H 1.580870 0.000000 18 H 3.066810 2.586189 0.000000 19 H 3.694415 3.720646 1.737920 0.000000 20 H 3.670613 4.146902 2.449592 2.485751 0.000000 21 H 2.153386 2.974452 2.573024 3.094941 1.739582 22 H 3.055173 4.046582 3.091502 2.521845 1.754478 21 22 21 H 0.000000 22 H 1.773102 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.596374 -0.142641 0.062051 2 6 0 1.258586 -0.696408 0.556481 3 6 0 -0.007183 0.050446 0.133907 4 6 0 -1.280504 -0.708660 0.497604 5 6 0 -2.616059 -0.127524 0.032096 6 1 0 -3.419880 -0.793037 0.347357 7 1 0 -2.820725 0.851256 0.466519 8 1 0 -2.679362 -0.037341 -1.054169 9 1 0 -1.176661 -1.744915 0.153664 10 1 0 -1.264857 -0.775504 1.588967 11 6 0 -0.022649 1.528137 0.451494 12 1 0 -0.905225 2.022542 0.049213 13 1 0 -0.035465 1.637623 1.537330 14 1 0 0.867012 2.044182 0.085781 15 8 0 -0.015581 0.035793 -1.457057 16 1 0 0.779521 0.458006 -1.828650 17 1 0 -0.086267 -0.864681 -1.820846 18 1 0 1.156752 -1.748330 0.267800 19 1 0 1.245420 -0.697634 1.649300 20 1 0 3.403231 -0.783344 0.418258 21 1 0 2.688381 -0.139923 -1.031275 22 1 0 2.801385 0.864662 0.425409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1059383 1.5589604 1.5483325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1610560553 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.25D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004226 0.000807 -0.000804 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.727912433 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0045 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 -0.000671292 0.000240076 -0.001183727 2 6 0.001074374 0.000874905 0.001050936 3 6 -0.006545099 -0.009017645 0.004309241 4 6 -0.000733474 0.000441890 -0.001227738 5 6 0.000706748 -0.000126093 0.000682039 6 1 0.000130350 0.000007008 0.000137107 7 1 -0.000449524 0.000022122 -0.000215286 8 1 -0.000166315 -0.000155085 -0.000332839 9 1 0.000298332 0.000040374 -0.000178615 10 1 -0.000143806 -0.000572913 0.000300529 11 6 0.000890649 0.000045765 -0.000743256 12 1 -0.000388846 0.000084169 0.000179947 13 1 -0.000044528 -0.000346947 0.000159820 14 1 -0.000384402 0.000127849 0.000425671 15 8 0.007045942 0.008802695 -0.002893525 16 1 -0.000365957 -0.000059285 -0.001601030 17 1 -0.000714173 0.001053617 0.000763133 18 1 0.000390763 -0.000073869 -0.000376820 19 1 -0.000116849 -0.000832076 -0.000177640 20 1 -0.000136244 -0.000235960 -0.000067587 21 1 0.000186413 -0.000408376 0.000513574 22 1 0.000136937 0.000087778 0.000476068 ------------------------------------------------------------------- Cartesian Forces: Max 0.009017645 RMS 0.002118335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012058889 RMS 0.001195378 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.64D-03 DEPred=-1.23D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.4270D+00 6.3682D-01 Trust test= 1.33D+00 RLast= 2.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00237 0.00237 0.00250 Eigenvalues --- 0.00366 0.02737 0.02928 0.03135 0.03483 Eigenvalues --- 0.04550 0.04647 0.05004 0.05136 0.05183 Eigenvalues --- 0.05568 0.05605 0.05740 0.06217 0.06560 Eigenvalues --- 0.09001 0.09158 0.12753 0.12766 0.13486 Eigenvalues --- 0.15029 0.15619 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16137 0.16286 0.17459 0.21961 0.26330 Eigenvalues --- 0.28519 0.28519 0.28546 0.28725 0.33735 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34835 0.37663 0.39908 0.47638 RFO step: Lambda=-1.02092398D-03 EMin= 2.27332921D-03 Quartic linear search produced a step of 0.80201. Iteration 1 RMS(Cart)= 0.07479773 RMS(Int)= 0.00315030 Iteration 2 RMS(Cart)= 0.00369001 RMS(Int)= 0.00012334 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00012320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89122 0.00030 -0.00956 0.00326 -0.00630 2.88492 R2 2.06006 0.00013 0.00164 -0.00016 0.00147 2.06153 R3 2.07340 -0.00046 -0.00073 -0.00069 -0.00142 2.07197 R4 2.06034 -0.00025 -0.00009 -0.00052 -0.00061 2.05973 R5 2.88982 -0.00091 -0.00883 -0.00568 -0.01451 2.87531 R6 2.07030 -0.00040 -0.00121 -0.00035 -0.00155 2.06875 R7 2.06528 0.00067 0.00421 0.00182 0.00603 2.07131 R8 2.88446 -0.00088 -0.00702 -0.00652 -0.01354 2.87092 R9 2.85635 0.00010 -0.00699 -0.00288 -0.00987 2.84648 R10 3.00666 0.01206 0.05823 0.05417 0.11240 3.11906 R11 2.88957 0.00031 -0.00980 0.00354 -0.00626 2.88331 R12 2.07259 -0.00017 -0.00056 0.00072 0.00017 2.07276 R13 2.06645 0.00062 0.00479 0.00139 0.00617 2.07263 R14 2.06008 0.00012 0.00127 -0.00004 0.00124 2.06132 R15 2.06025 -0.00022 0.00031 -0.00063 -0.00032 2.05993 R16 2.06328 -0.00010 -0.00008 -0.00002 -0.00010 2.06317 R17 2.05729 -0.00031 -0.00088 -0.00082 -0.00169 2.05560 R18 2.06248 0.00037 0.00360 0.00031 0.00390 2.06638 R19 2.06279 -0.00043 -0.00083 -0.00091 -0.00174 2.06105 R20 1.84045 0.00160 0.01396 -0.01567 -0.00171 1.83875 R21 1.84012 0.00145 0.01485 -0.01671 -0.00186 1.83826 A1 1.90588 0.00031 0.00155 0.00337 0.00492 1.91080 A2 1.97822 -0.00046 0.00211 -0.00010 0.00200 1.98022 A3 1.97264 -0.00057 0.00162 -0.00354 -0.00192 1.97072 A4 1.83899 0.00032 -0.00378 0.00306 -0.00074 1.83825 A5 1.87017 0.00014 -0.00265 -0.00001 -0.00266 1.86751 A6 1.89024 0.00037 0.00051 -0.00229 -0.00178 1.88846 A7 2.04618 0.00007 0.00517 0.00547 0.01050 2.05668 A8 1.92160 0.00004 0.00676 0.00288 0.00945 1.93105 A9 1.91142 -0.00033 -0.00383 -0.00565 -0.00942 1.90201 A10 1.89566 -0.00002 0.00283 0.00142 0.00399 1.89965 A11 1.84096 0.00002 0.00072 -0.01033 -0.00956 1.83140 A12 1.83515 0.00025 -0.01410 0.00587 -0.00817 1.82698 A13 1.96250 0.00015 0.01087 0.00235 0.01272 1.97522 A14 2.01293 -0.00020 0.00783 0.00232 0.00958 2.02250 A15 1.85062 0.00013 -0.00899 0.00137 -0.00740 1.84322 A16 2.01263 -0.00001 0.00593 0.00466 0.00989 2.02251 A17 1.80213 -0.00009 -0.01100 -0.00626 -0.01707 1.78506 A18 1.79164 0.00004 -0.01127 -0.00713 -0.01826 1.77338 A19 2.05677 -0.00060 0.00503 0.00216 0.00709 2.06386 A20 1.89249 0.00006 0.00123 -0.00096 0.00008 1.89257 A21 1.82995 0.00039 0.00397 -0.00701 -0.00301 1.82694 A22 1.92443 0.00033 0.00761 0.00313 0.01064 1.93507 A23 1.91725 -0.00015 -0.00422 -0.00086 -0.00505 1.91220 A24 1.82747 0.00004 -0.01653 0.00330 -0.01319 1.81428 A25 1.90072 0.00043 0.00108 0.00436 0.00543 1.90615 A26 1.96477 -0.00066 0.00026 -0.00407 -0.00381 1.96095 A27 1.96591 -0.00032 0.00298 0.00003 0.00299 1.96890 A28 1.86964 0.00014 -0.00240 -0.00006 -0.00246 1.86718 A29 1.87066 0.00012 -0.00206 0.00191 -0.00017 1.87048 A30 1.88746 0.00035 -0.00023 -0.00189 -0.00212 1.88533 A31 1.95479 -0.00026 -0.00097 0.00170 0.00072 1.95551 A32 1.88308 0.00017 0.00891 -0.00653 0.00238 1.88546 A33 1.96431 -0.00039 -0.00134 0.00145 0.00011 1.96442 A34 1.88867 -0.00001 -0.00520 -0.00018 -0.00538 1.88329 A35 1.89889 0.00043 0.00555 0.00285 0.00838 1.90727 A36 1.87074 0.00008 -0.00751 0.00050 -0.00700 1.86374 A37 1.95327 -0.00041 0.00841 -0.00710 0.00116 1.95443 A38 1.96327 -0.00041 0.00922 -0.00704 0.00204 1.96531 A39 1.89401 0.00029 0.01127 -0.00941 0.00161 1.89562 D1 -3.11896 -0.00020 0.01224 -0.00812 0.00405 -3.11491 D2 -0.94088 -0.00014 0.02602 0.00078 0.02686 -0.91402 D3 1.06876 -0.00000 0.01067 0.00625 0.01692 1.08568 D4 -1.07479 0.00012 0.00983 -0.00213 0.00764 -1.06715 D5 1.10329 0.00018 0.02361 0.00677 0.03045 1.13375 D6 3.11294 0.00031 0.00827 0.01225 0.02051 3.13345 D7 1.08442 -0.00022 0.01349 -0.00815 0.00528 1.08970 D8 -3.02068 -0.00016 0.02727 0.00075 0.02809 -2.99259 D9 -1.01104 -0.00002 0.01193 0.00623 0.01815 -0.99289 D10 2.98485 0.00027 -0.01953 0.03338 0.01379 2.99864 D11 -0.94175 0.00020 0.00864 0.04552 0.05426 -0.88749 D12 1.02772 0.00023 -0.00675 0.03889 0.03216 1.05988 D13 0.79383 0.00018 -0.03510 0.02391 -0.01129 0.78254 D14 -3.13277 0.00011 -0.00693 0.03605 0.02918 -3.10359 D15 -1.16330 0.00014 -0.02233 0.02942 0.00708 -1.15622 D16 -1.16606 -0.00010 -0.02058 0.02152 0.00085 -1.16522 D17 1.19052 -0.00018 0.00759 0.03365 0.04132 1.23184 D18 -3.12319 -0.00014 -0.00781 0.02702 0.01922 -3.10398 D19 -3.05781 -0.00038 -0.00990 -0.08287 -0.09267 3.13271 D20 -0.85733 -0.00035 0.00558 -0.07768 -0.07201 -0.92935 D21 1.08731 -0.00010 -0.01079 -0.07758 -0.08828 0.99903 D22 0.86865 -0.00021 -0.03901 -0.09391 -0.13299 0.73566 D23 3.06913 -0.00018 -0.02353 -0.08871 -0.11234 2.95679 D24 -1.26942 0.00007 -0.03990 -0.08861 -0.12860 -1.39802 D25 -1.07081 -0.00021 -0.02162 -0.08372 -0.10534 -1.17615 D26 1.12966 -0.00017 -0.00614 -0.07853 -0.08468 1.04498 D27 3.07430 0.00008 -0.02251 -0.07842 -0.10095 2.97336 D28 3.05170 0.00004 -0.01517 -0.01879 -0.03399 3.01771 D29 -1.15470 -0.00001 -0.01644 -0.02219 -0.03866 -1.19336 D30 0.90563 -0.00003 -0.02073 -0.02492 -0.04569 0.85993 D31 -0.89759 0.00004 0.01620 -0.00738 0.00887 -0.88872 D32 1.17920 -0.00002 0.01493 -0.01078 0.00420 1.18339 D33 -3.04366 -0.00004 0.01063 -0.01351 -0.00283 -3.04650 D34 1.04806 -0.00005 -0.00103 -0.01706 -0.01809 1.02997 D35 3.12485 -0.00010 -0.00230 -0.02046 -0.02276 3.10209 D36 -1.09801 -0.00012 -0.00659 -0.02319 -0.02979 -1.12780 D37 -1.02657 0.00032 0.01181 0.05402 0.06576 -0.96081 D38 1.11116 0.00009 0.03905 0.03116 0.07027 1.18143 D39 -3.09320 0.00014 0.00854 0.05364 0.06219 -3.03102 D40 -0.95547 -0.00009 0.03578 0.03078 0.06670 -0.88877 D41 1.09199 0.00017 0.01118 0.05387 0.06492 1.15691 D42 -3.05346 -0.00006 0.03842 0.03101 0.06943 -2.98403 D43 3.11778 -0.00002 -0.02232 -0.03769 -0.05995 3.05783 D44 -1.09467 0.00003 -0.02445 -0.03739 -0.06179 -1.15646 D45 1.04507 -0.00025 -0.02231 -0.04298 -0.06523 0.97984 D46 0.93295 0.00009 -0.03486 -0.04096 -0.07587 0.85708 D47 3.00369 0.00014 -0.03699 -0.04067 -0.07772 2.92597 D48 -1.13975 -0.00014 -0.03484 -0.04625 -0.08116 -1.22091 D49 -1.07236 -0.00005 -0.01681 -0.04624 -0.06304 -1.13540 D50 0.99837 -0.00001 -0.01894 -0.04594 -0.06488 0.93349 D51 3.13811 -0.00029 -0.01680 -0.05153 -0.06832 3.06979 Item Value Threshold Converged? Maximum Force 0.012059 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.345154 0.001800 NO RMS Displacement 0.074930 0.001200 NO Predicted change in Energy=-7.440587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150896 -0.008937 -0.020318 2 6 0 0.023397 -0.043311 1.495944 3 6 0 1.439236 -0.128189 2.046677 4 6 0 1.505267 0.042653 3.554819 5 6 0 2.870757 -0.034170 4.231241 6 1 0 2.758843 0.191586 5.292542 7 1 0 3.312345 -1.028387 4.162068 8 1 0 3.586240 0.682356 3.822994 9 1 0 0.988851 0.972866 3.821487 10 1 0 0.853656 -0.744885 3.952473 11 6 0 2.304894 -1.217597 1.469843 12 1 0 3.334559 -1.145659 1.813168 13 1 0 1.905704 -2.179387 1.803477 14 1 0 2.289023 -1.231203 0.379385 15 8 0 2.208221 1.228417 1.505803 16 1 0 2.160197 1.312741 0.537632 17 1 0 1.856566 2.042261 1.906137 18 1 0 -0.487132 0.805341 1.962415 19 1 0 -0.487782 -0.927640 1.893531 20 1 0 -1.210864 0.079281 -0.262776 21 1 0 0.327911 0.855586 -0.495212 22 1 0 0.213964 -0.911767 -0.509997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526633 0.000000 3 C 2.610595 1.521550 0.000000 4 C 3.940449 2.538168 1.519223 0.000000 5 C 5.216011 3.948340 2.613505 1.525782 0.000000 6 H 6.060798 4.685296 3.518417 2.147863 1.090803 7 H 5.525004 4.346927 2.965429 2.186643 1.090070 8 H 5.405101 4.316898 2.902053 2.193533 1.091783 9 H 4.125824 2.715302 2.136614 1.096857 2.173382 10 H 4.163389 2.686275 2.086930 1.096786 2.156738 11 C 3.116464 2.566098 1.506290 2.564128 3.057125 12 H 4.099049 3.504226 2.163797 2.791369 2.701407 13 H 3.502383 2.863648 2.117581 2.857447 3.380432 14 H 2.758061 2.791210 2.172243 3.510037 4.075303 15 O 3.070101 2.528013 1.650534 2.469544 3.075888 16 H 2.720163 2.706133 2.207550 3.338484 3.995223 17 H 3.456667 2.806845 2.214672 2.615339 3.278149 18 H 2.169639 1.094735 2.142306 2.662160 4.138570 19 H 2.149494 1.096092 2.091883 2.770124 4.188431 20 H 1.090917 2.152097 3.521313 4.685375 6.071959 21 H 1.096440 2.205776 2.943477 4.295320 5.440320 22 H 1.089960 2.194159 2.941406 4.370482 5.505276 6 7 8 9 10 6 H 0.000000 7 H 1.752903 0.000000 8 H 1.756420 1.765398 0.000000 9 H 2.430489 3.085390 2.613585 0.000000 10 H 2.510478 2.483838 3.085578 1.728034 0.000000 11 C 4.099377 2.880769 3.284659 3.472798 2.914275 12 H 3.771700 2.351931 2.728440 3.744842 3.300322 13 H 4.303828 2.977648 3.884871 3.853529 2.789764 14 H 5.136552 3.923902 4.147641 4.289106 3.881203 15 O 3.964542 3.656226 2.750726 2.629555 3.422712 16 H 4.921843 4.465967 3.636563 3.503037 4.195475 17 H 3.963186 4.078897 2.918125 2.359047 3.600209 18 H 4.690714 4.757841 4.479870 2.379651 2.856789 19 H 4.831823 4.426892 4.786707 3.083728 2.464162 20 H 6.828817 6.423830 6.330041 4.724239 4.765482 21 H 6.312561 5.843497 5.412358 4.368579 4.756029 22 H 6.431428 5.607295 5.717367 4.786862 4.511175 11 12 13 14 15 11 C 0.000000 12 H 1.087776 0.000000 13 H 1.093483 1.763608 0.000000 14 H 1.090659 1.776568 1.753289 0.000000 15 O 2.448187 2.645627 3.434130 2.706488 0.000000 16 H 2.700474 3.008296 3.723182 2.552115 0.973022 17 H 3.319341 3.515102 4.223182 3.637796 0.972765 18 H 3.482860 4.293483 3.828776 3.789529 2.766300 19 H 2.839476 3.829396 2.702546 3.177331 3.473809 20 H 4.128489 5.144987 4.368522 3.791959 4.017279 21 H 3.473901 4.286435 4.121221 2.994256 2.771034 22 H 2.895736 3.897424 3.133849 2.280112 3.552591 16 17 18 19 20 16 H 0.000000 17 H 1.580252 0.000000 18 H 3.048903 2.650672 0.000000 19 H 3.724186 3.783707 1.734350 0.000000 20 H 3.677788 4.238702 2.449985 2.487247 0.000000 21 H 2.152447 3.084066 2.589740 3.090525 1.739110 22 H 3.135887 4.154772 3.090764 2.503927 1.753121 21 22 21 H 0.000000 22 H 1.771084 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.598725 -0.118457 0.112055 2 6 0 1.257995 -0.722431 0.522259 3 6 0 -0.007528 0.029813 0.137950 4 6 0 -1.277899 -0.754290 0.419688 5 6 0 -2.617209 -0.102626 0.088641 6 1 0 -3.419340 -0.819938 0.267250 7 1 0 -2.821627 0.765997 0.714708 8 1 0 -2.689834 0.208800 -0.955260 9 1 0 -1.192428 -1.737121 -0.059721 10 1 0 -1.233851 -0.978605 1.492387 11 6 0 -0.041316 1.490338 0.504876 12 1 0 -0.913943 1.994143 0.095048 13 1 0 -0.091328 1.564417 1.594700 14 1 0 0.859660 2.020658 0.194168 15 8 0 0.002045 0.101799 -1.510986 16 1 0 0.822179 0.497835 -1.853487 17 1 0 -0.117410 -0.770784 -1.924025 18 1 0 1.176078 -1.755558 0.169577 19 1 0 1.220636 -0.798227 1.615088 20 1 0 3.407404 -0.777958 0.430169 21 1 0 2.717800 -0.016571 -0.973127 22 1 0 2.783040 0.854437 0.567596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0378325 1.5525140 1.5420057 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9976788287 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.20D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999570 -0.029222 0.001892 -0.001390 Ang= -3.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.728815526 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0046 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 -0.000897844 0.000837696 -0.002999715 2 6 -0.001697128 -0.000341172 0.002875269 3 6 -0.001826902 -0.004990353 0.001487313 4 6 -0.003923946 -0.000554218 0.000797285 5 6 0.002425096 0.000481296 0.001367997 6 1 -0.000231689 -0.000110825 -0.000301991 7 1 -0.000378176 -0.000134563 -0.000531549 8 1 -0.000355954 0.000243707 -0.000442277 9 1 0.000662284 0.000330696 -0.000104299 10 1 0.000762116 0.000173920 -0.000419934 11 6 0.000667439 -0.001342839 -0.001311011 12 1 0.000053860 0.000200086 0.000011172 13 1 -0.000364064 0.000577954 0.000580356 14 1 0.000218636 0.000438157 0.000238863 15 8 0.004113319 0.003075897 -0.000931464 16 1 -0.000482569 0.000022085 -0.001307075 17 1 -0.001065150 0.000809850 0.000470462 18 1 0.000447273 0.000596071 -0.000649963 19 1 0.000802065 0.000024742 -0.000354525 20 1 0.000199203 -0.000278189 0.000635968 21 1 0.000486130 -0.000118344 0.000480204 22 1 0.000386002 0.000058346 0.000408914 ------------------------------------------------------------------- Cartesian Forces: Max 0.004990353 RMS 0.001338578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986742 RMS 0.000657595 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -9.03D-04 DEPred=-7.44D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 1.4270D+00 1.3392D+00 Trust test= 1.21D+00 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00237 0.00239 0.00303 Eigenvalues --- 0.00355 0.02206 0.02863 0.02984 0.03471 Eigenvalues --- 0.04566 0.04717 0.05014 0.05120 0.05178 Eigenvalues --- 0.05536 0.05570 0.05751 0.06361 0.06767 Eigenvalues --- 0.09039 0.09266 0.11546 0.12881 0.13023 Eigenvalues --- 0.15002 0.15706 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16018 Eigenvalues --- 0.16086 0.16377 0.16447 0.21944 0.25396 Eigenvalues --- 0.28500 0.28519 0.28532 0.28709 0.33736 Eigenvalues --- 0.34792 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.35017 0.37633 0.39905 0.47224 RFO step: Lambda=-4.53771223D-04 EMin= 2.28582635D-03 Quartic linear search produced a step of 0.19582. Iteration 1 RMS(Cart)= 0.02616831 RMS(Int)= 0.00025850 Iteration 2 RMS(Cart)= 0.00047708 RMS(Int)= 0.00005087 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88492 0.00145 -0.00123 0.00369 0.00246 2.88738 R2 2.06153 -0.00036 0.00029 -0.00084 -0.00055 2.06098 R3 2.07197 -0.00009 -0.00028 -0.00059 -0.00087 2.07110 R4 2.05973 -0.00010 -0.00012 -0.00028 -0.00040 2.05933 R5 2.87531 0.00016 -0.00284 -0.00331 -0.00615 2.86917 R6 2.06875 -0.00002 -0.00030 -0.00041 -0.00071 2.06804 R7 2.07131 -0.00052 0.00118 -0.00041 0.00077 2.07209 R8 2.87092 0.00036 -0.00265 -0.00200 -0.00465 2.86627 R9 2.84648 0.00061 -0.00193 -0.00037 -0.00230 2.84417 R10 3.11906 0.00499 0.02201 0.04304 0.06505 3.18411 R11 2.88331 0.00132 -0.00123 0.00318 0.00195 2.88526 R12 2.07276 -0.00006 0.00003 -0.00018 -0.00015 2.07261 R13 2.07263 -0.00073 0.00121 -0.00106 0.00015 2.07278 R14 2.06132 -0.00029 0.00024 -0.00070 -0.00046 2.06086 R15 2.05993 0.00000 -0.00006 0.00017 0.00011 2.06004 R16 2.06317 0.00009 -0.00002 0.00034 0.00032 2.06349 R17 2.05560 0.00007 -0.00033 0.00003 -0.00030 2.05529 R18 2.06638 -0.00020 0.00076 0.00030 0.00107 2.06745 R19 2.06105 -0.00025 -0.00034 -0.00105 -0.00139 2.05966 R20 1.83875 0.00133 -0.00033 0.00434 0.00400 1.84275 R21 1.83826 0.00126 -0.00036 0.00422 0.00386 1.84212 A1 1.91080 -0.00050 0.00096 -0.00168 -0.00071 1.91009 A2 1.98022 -0.00055 0.00039 -0.00373 -0.00335 1.97687 A3 1.97072 -0.00043 -0.00038 -0.00439 -0.00478 1.96594 A4 1.83825 0.00075 -0.00014 0.00728 0.00714 1.84539 A5 1.86751 0.00053 -0.00052 0.00392 0.00340 1.87091 A6 1.88846 0.00035 -0.00035 -0.00015 -0.00052 1.88793 A7 2.05668 -0.00069 0.00206 -0.00490 -0.00287 2.05381 A8 1.93105 -0.00023 0.00185 -0.00286 -0.00104 1.93001 A9 1.90201 0.00042 -0.00184 0.00333 0.00148 1.90349 A10 1.89965 0.00038 0.00078 0.00067 0.00142 1.90107 A11 1.83140 -0.00009 -0.00187 -0.00213 -0.00399 1.82741 A12 1.82698 0.00033 -0.00160 0.00757 0.00598 1.83296 A13 1.97522 -0.00021 0.00249 0.00375 0.00597 1.98119 A14 2.02250 0.00030 0.00188 0.00744 0.00906 2.03157 A15 1.84322 -0.00025 -0.00145 -0.00913 -0.01050 1.83273 A16 2.02251 0.00006 0.00194 0.00629 0.00794 2.03045 A17 1.78506 0.00011 -0.00334 -0.00703 -0.01030 1.77476 A18 1.77338 -0.00007 -0.00357 -0.00764 -0.01112 1.76226 A19 2.06386 -0.00156 0.00139 -0.00983 -0.00846 2.05541 A20 1.89257 0.00075 0.00002 0.00194 0.00192 1.89449 A21 1.82694 0.00036 -0.00059 0.00293 0.00234 1.82928 A22 1.93507 0.00000 0.00208 -0.00210 -0.00004 1.93503 A23 1.91220 0.00056 -0.00099 0.00453 0.00355 1.91575 A24 1.81428 0.00011 -0.00258 0.00467 0.00209 1.81637 A25 1.90615 -0.00003 0.00106 0.00155 0.00261 1.90876 A26 1.96095 -0.00069 -0.00075 -0.00616 -0.00692 1.95403 A27 1.96890 -0.00069 0.00059 -0.00475 -0.00418 1.96472 A28 1.86718 0.00047 -0.00048 0.00405 0.00357 1.87076 A29 1.87048 0.00045 -0.00003 0.00410 0.00407 1.87455 A30 1.88533 0.00060 -0.00042 0.00215 0.00170 1.88703 A31 1.95551 -0.00007 0.00014 -0.00121 -0.00108 1.95443 A32 1.88546 -0.00108 0.00047 -0.00704 -0.00658 1.87888 A33 1.96442 -0.00005 0.00002 0.00025 0.00027 1.96469 A34 1.88329 0.00047 -0.00105 0.00079 -0.00028 1.88301 A35 1.90727 0.00003 0.00164 0.00216 0.00380 1.91107 A36 1.86374 0.00074 -0.00137 0.00527 0.00390 1.86764 A37 1.95443 -0.00040 0.00023 -0.00586 -0.00568 1.94875 A38 1.96531 -0.00078 0.00040 -0.00866 -0.00831 1.95700 A39 1.89562 0.00026 0.00032 -0.00420 -0.00397 1.89165 D1 -3.11491 -0.00010 0.00079 -0.00738 -0.00660 -3.12151 D2 -0.91402 -0.00036 0.00526 -0.01326 -0.00799 -0.92201 D3 1.08568 0.00015 0.00331 -0.00383 -0.00052 1.08516 D4 -1.06715 0.00016 0.00150 -0.00169 -0.00021 -1.06736 D5 1.13375 -0.00010 0.00596 -0.00756 -0.00160 1.13215 D6 3.13345 0.00041 0.00402 0.00186 0.00587 3.13932 D7 1.08970 -0.00016 0.00103 -0.00837 -0.00734 1.08236 D8 -2.99259 -0.00042 0.00550 -0.01425 -0.00873 -3.00132 D9 -0.99289 0.00010 0.00355 -0.00483 -0.00126 -0.99415 D10 2.99864 -0.00035 0.00270 -0.04148 -0.03881 2.95984 D11 -0.88749 -0.00015 0.01063 -0.01834 -0.00768 -0.89518 D12 1.05988 -0.00024 0.00630 -0.02974 -0.02344 1.03644 D13 0.78254 0.00019 -0.00221 -0.03405 -0.03629 0.74625 D14 -3.10359 0.00039 0.00571 -0.01091 -0.00517 -3.10876 D15 -1.15622 0.00029 0.00139 -0.02231 -0.02093 -1.17715 D16 -1.16522 -0.00031 0.00017 -0.04194 -0.04180 -1.20701 D17 1.23184 -0.00011 0.00809 -0.01880 -0.01068 1.22116 D18 -3.10398 -0.00020 0.00376 -0.03020 -0.02644 -3.13041 D19 3.13271 0.00055 -0.01815 0.06222 0.04409 -3.10639 D20 -0.92935 -0.00004 -0.01410 0.05294 0.03886 -0.89049 D21 0.99903 0.00054 -0.01729 0.06032 0.04306 1.04209 D22 0.73566 0.00024 -0.02604 0.03855 0.01249 0.74814 D23 2.95679 -0.00035 -0.02200 0.02928 0.00725 2.96404 D24 -1.39802 0.00024 -0.02518 0.03666 0.01146 -1.38656 D25 -1.17615 0.00024 -0.02063 0.04922 0.02859 -1.14756 D26 1.04498 -0.00036 -0.01658 0.03994 0.02336 1.06834 D27 2.97336 0.00023 -0.01977 0.04732 0.02756 3.00092 D28 3.01771 -0.00006 -0.00666 -0.00993 -0.01663 3.00108 D29 -1.19336 -0.00021 -0.00757 -0.01418 -0.02179 -1.21515 D30 0.85993 -0.00001 -0.00895 -0.01205 -0.02104 0.83890 D31 -0.88872 0.00003 0.00174 0.01279 0.01457 -0.87416 D32 1.18339 -0.00012 0.00082 0.00854 0.00941 1.19280 D33 -3.04650 0.00008 -0.00055 0.01067 0.01016 -3.03634 D34 1.02997 0.00015 -0.00354 0.00246 -0.00108 1.02889 D35 3.10209 -0.00000 -0.00446 -0.00179 -0.00624 3.09585 D36 -1.12780 0.00020 -0.00583 0.00035 -0.00549 -1.13329 D37 -0.96081 0.00008 0.01288 0.01471 0.02755 -0.93326 D38 1.18143 -0.00047 0.01376 -0.00171 0.01206 1.19349 D39 -3.03102 0.00036 0.01218 0.01726 0.02943 -3.00159 D40 -0.88877 -0.00018 0.01306 0.00084 0.01394 -0.87483 D41 1.15691 0.00028 0.01271 0.01581 0.02850 1.18541 D42 -2.98403 -0.00026 0.01360 -0.00061 0.01301 -2.97102 D43 3.05783 0.00003 -0.01174 0.00663 -0.00510 3.05273 D44 -1.15646 0.00016 -0.01210 0.00886 -0.00323 -1.15970 D45 0.97984 -0.00008 -0.01277 0.00344 -0.00932 0.97052 D46 0.85708 0.00030 -0.01486 0.01432 -0.00054 0.85654 D47 2.92597 0.00044 -0.01522 0.01656 0.00132 2.92729 D48 -1.22091 0.00019 -0.01589 0.01113 -0.00476 -1.22567 D49 -1.13540 -0.00015 -0.01234 0.00724 -0.00510 -1.14051 D50 0.93349 -0.00002 -0.01270 0.00948 -0.00324 0.93025 D51 3.06979 -0.00026 -0.01338 0.00405 -0.00932 3.06047 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.073977 0.001800 NO RMS Displacement 0.026220 0.001200 NO Predicted change in Energy=-2.625647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140142 0.015447 -0.020078 2 6 0 0.017723 -0.054139 1.498084 3 6 0 1.425677 -0.158849 2.056589 4 6 0 1.495873 0.029320 3.559996 5 6 0 2.872946 -0.010082 4.218238 6 1 0 2.774201 0.228378 5.277815 7 1 0 3.328497 -0.998213 4.151540 8 1 0 3.565963 0.713374 3.783847 9 1 0 0.964209 0.952363 3.821244 10 1 0 0.864853 -0.767625 3.972077 11 6 0 2.296414 -1.241465 1.477799 12 1 0 3.324907 -1.164803 1.823096 13 1 0 1.899137 -2.203058 1.816107 14 1 0 2.278584 -1.254761 0.388101 15 8 0 2.218559 1.220815 1.502561 16 1 0 2.148039 1.311980 0.534257 17 1 0 1.871842 2.033708 1.913945 18 1 0 -0.492341 0.787411 1.976884 19 1 0 -0.496785 -0.947726 1.871041 20 1 0 -1.197408 0.108094 -0.271209 21 1 0 0.349001 0.888667 -0.466617 22 1 0 0.233212 -0.876881 -0.521986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527933 0.000000 3 C 2.606667 1.518297 0.000000 4 C 3.936200 2.538381 1.516762 0.000000 5 C 5.200257 3.943789 2.605656 1.526814 0.000000 6 H 6.050323 4.686614 3.513511 2.150499 1.090559 7 H 5.519181 4.346646 2.951962 2.182718 1.090127 8 H 5.356506 4.289964 2.885310 2.191645 1.091951 9 H 4.105259 2.702952 2.135825 1.096780 2.174208 10 H 4.190527 2.710596 2.086678 1.096867 2.160301 11 C 3.124143 2.569550 1.505071 2.567354 3.059199 12 H 4.098395 3.503809 2.161837 2.790719 2.697100 13 H 3.528739 2.873797 2.112057 2.861343 3.395243 14 H 2.762294 2.790170 2.170789 3.510330 4.070926 15 O 3.055292 2.543464 1.684957 2.484949 3.052578 16 H 2.687760 2.708042 2.236658 3.350468 3.980585 17 H 3.444112 2.823084 2.242034 2.620765 3.238681 18 H 2.169753 1.094358 2.140223 2.652158 4.121264 19 H 2.152029 1.096501 2.086292 2.788885 4.212315 20 H 1.090624 2.152501 3.517169 4.683813 6.061095 21 H 1.095980 2.204242 2.936510 4.274039 5.396843 22 H 1.089749 2.191808 2.930288 4.367847 5.494475 6 7 8 9 10 6 H 0.000000 7 H 1.755068 0.000000 8 H 1.758991 1.766669 0.000000 9 H 2.433481 3.082808 2.612975 0.000000 10 H 2.518449 2.480911 3.086224 1.729445 0.000000 11 C 4.102297 2.876328 3.278873 3.475541 2.914672 12 H 3.765543 2.334399 2.725839 3.748050 3.290552 13 H 4.319842 2.991483 3.893056 3.853744 2.788981 14 H 5.133677 3.915560 4.130616 4.287825 3.883403 15 O 3.942869 3.629482 2.697640 2.649858 3.447451 16 H 4.905876 4.451428 3.595647 3.512130 4.217810 17 H 3.922894 4.039954 2.847782 2.372950 3.619033 18 H 4.677496 4.745144 4.443020 2.355931 2.870698 19 H 4.867102 4.453764 4.787901 3.090006 2.510148 20 H 6.824940 6.424052 6.284866 4.704630 4.798466 21 H 6.270253 5.810774 5.333480 4.332238 4.765649 22 H 6.427745 5.606903 5.672418 4.769081 4.539549 11 12 13 14 15 11 C 0.000000 12 H 1.087615 0.000000 13 H 1.094048 1.763758 0.000000 14 H 1.089925 1.778228 1.755690 0.000000 15 O 2.463635 2.649136 3.453005 2.715529 0.000000 16 H 2.726237 3.029947 3.749744 2.574211 0.975139 17 H 3.331253 3.514275 4.237983 3.647968 0.974806 18 H 3.484620 4.290242 3.832482 3.791137 2.786001 19 H 2.835998 3.828152 2.705424 3.161654 3.494487 20 H 4.133658 5.143706 4.391685 3.791382 4.006649 21 H 3.480033 4.279666 4.143973 3.008008 2.735549 22 H 2.896353 3.891129 3.162393 2.270373 3.527140 16 17 18 19 20 16 H 0.000000 17 H 1.581365 0.000000 18 H 3.054170 2.673309 0.000000 19 H 3.726709 3.808043 1.738368 0.000000 20 H 3.645563 4.231215 2.452042 2.488948 0.000000 21 H 2.101780 3.049137 2.586273 3.090686 1.743233 22 H 3.094078 4.134053 3.088793 2.502897 1.754918 21 22 21 H 0.000000 22 H 1.770207 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.592645 -0.118627 0.091363 2 6 0 1.259718 -0.685473 0.577752 3 6 0 -0.007962 0.042148 0.166922 4 6 0 -1.276528 -0.727135 0.482379 5 6 0 -2.607537 -0.105035 0.066965 6 1 0 -3.415555 -0.807138 0.275474 7 1 0 -2.822208 0.807559 0.623264 8 1 0 -2.645877 0.129918 -0.998719 9 1 0 -1.177634 -1.742831 0.080498 10 1 0 -1.256143 -0.867552 1.570030 11 6 0 -0.043417 1.524032 0.427695 12 1 0 -0.917080 1.994875 -0.017192 13 1 0 -0.098381 1.669076 1.510692 14 1 0 0.857928 2.031016 0.083485 15 8 0 -0.001221 0.013112 -1.517772 16 1 0 0.831913 0.367024 -1.880443 17 1 0 -0.132326 -0.886312 -1.870040 18 1 0 1.167679 -1.741011 0.303910 19 1 0 1.244362 -0.673927 1.674084 20 1 0 3.407066 -0.752151 0.444671 21 1 0 2.682627 -0.100412 -1.000765 22 1 0 2.781884 0.887508 0.464770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0067640 1.5572351 1.5454937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6636995929 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999501 0.031590 -0.000183 -0.000211 Ang= 3.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.729123489 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0046 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 -0.000576915 -0.000242970 -0.001736500 2 6 -0.001257586 -0.000172134 0.001670510 3 6 -0.000384046 -0.001931929 0.000465256 4 6 -0.002387763 0.000258201 0.000606450 5 6 0.001628678 -0.000265080 0.001021153 6 1 -0.000136782 -0.000170393 -0.000261136 7 1 0.000105510 0.000116801 -0.000027362 8 1 -0.000359398 -0.000024239 0.000010721 9 1 0.000536842 0.000063394 -0.000268516 10 1 0.000623301 -0.000042901 -0.000495258 11 6 -0.000215370 -0.000888360 -0.000167733 12 1 0.000065167 0.000091672 -0.000197900 13 1 -0.000182794 0.000391465 0.000247039 14 1 0.000256847 0.000211639 0.000075853 15 8 0.001762666 0.003187214 -0.001027183 16 1 -0.000332810 -0.000077560 0.001208445 17 1 -0.000023158 -0.000941843 -0.000792956 18 1 0.000302178 0.000249652 -0.000404790 19 1 0.000384290 0.000204282 -0.000297072 20 1 0.000293365 -0.000089200 0.000228976 21 1 -0.000168608 0.000096130 0.000182634 22 1 0.000066386 -0.000023840 -0.000040630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187214 RMS 0.000803317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002637963 RMS 0.000420428 Search for a local minimum. Step number 6 out of a maximum of 121 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 4 5 6 DE= -3.08D-04 DEPred=-2.63D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.2522D+00 4.7252D-01 Trust test= 1.17D+00 RLast= 1.58D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00237 0.00249 0.00317 Eigenvalues --- 0.00361 0.01802 0.02907 0.03185 0.03566 Eigenvalues --- 0.04588 0.04724 0.05069 0.05113 0.05241 Eigenvalues --- 0.05556 0.05580 0.05781 0.06448 0.06909 Eigenvalues --- 0.07971 0.09199 0.09384 0.12832 0.12995 Eigenvalues --- 0.14999 0.15660 0.15787 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.16196 0.16242 0.16473 0.21961 0.24777 Eigenvalues --- 0.28517 0.28532 0.28593 0.28721 0.34000 Eigenvalues --- 0.34747 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34865 0.34945 0.38171 0.39902 0.50120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.70414485D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07717 -0.07717 Iteration 1 RMS(Cart)= 0.02182067 RMS(Int)= 0.00021129 Iteration 2 RMS(Cart)= 0.00039470 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88738 0.00138 0.00019 0.00501 0.00520 2.89257 R2 2.06098 -0.00034 -0.00004 -0.00122 -0.00126 2.05972 R3 2.07110 -0.00007 -0.00007 -0.00058 -0.00064 2.07046 R4 2.05933 0.00006 -0.00003 0.00009 0.00006 2.05939 R5 2.86917 0.00103 -0.00047 -0.00073 -0.00120 2.86796 R6 2.06804 -0.00013 -0.00005 -0.00086 -0.00091 2.06713 R7 2.07209 -0.00045 0.00006 -0.00028 -0.00022 2.07186 R8 2.86627 0.00057 -0.00036 -0.00189 -0.00225 2.86402 R9 2.84417 0.00011 -0.00018 -0.00344 -0.00361 2.84056 R10 3.18411 0.00264 0.00502 0.05837 0.06339 3.24750 R11 2.88526 0.00145 0.00015 0.00501 0.00516 2.89042 R12 2.07261 -0.00027 -0.00001 -0.00094 -0.00095 2.07166 R13 2.07278 -0.00051 0.00001 -0.00068 -0.00067 2.07211 R14 2.06086 -0.00028 -0.00004 -0.00100 -0.00104 2.05982 R15 2.06004 -0.00006 0.00001 -0.00006 -0.00005 2.05999 R16 2.06349 -0.00025 0.00002 -0.00074 -0.00071 2.06277 R17 2.05529 0.00001 -0.00002 -0.00033 -0.00035 2.05494 R18 2.06745 -0.00020 0.00008 0.00057 0.00065 2.06810 R19 2.05966 -0.00008 -0.00011 -0.00104 -0.00115 2.05851 R20 1.84275 -0.00118 0.00031 -0.00260 -0.00229 1.84046 R21 1.84212 -0.00111 0.00030 -0.00225 -0.00196 1.84016 A1 1.91009 -0.00022 -0.00006 -0.00252 -0.00258 1.90751 A2 1.97687 -0.00017 -0.00026 -0.00133 -0.00159 1.97527 A3 1.96594 0.00012 -0.00037 0.00077 0.00040 1.96633 A4 1.84539 0.00012 0.00055 0.00108 0.00163 1.84702 A5 1.87091 0.00007 0.00026 0.00102 0.00128 1.87220 A6 1.88793 0.00011 -0.00004 0.00115 0.00110 1.88904 A7 2.05381 0.00068 -0.00022 0.00534 0.00511 2.05892 A8 1.93001 -0.00032 -0.00008 0.00007 -0.00003 1.92998 A9 1.90349 -0.00026 0.00011 -0.00428 -0.00416 1.89933 A10 1.90107 -0.00013 0.00011 0.00202 0.00212 1.90319 A11 1.82741 -0.00030 -0.00031 -0.00722 -0.00752 1.81989 A12 1.83296 0.00031 0.00046 0.00354 0.00400 1.83696 A13 1.98119 -0.00007 0.00046 0.00260 0.00298 1.98417 A14 2.03157 -0.00006 0.00070 0.00447 0.00510 2.03667 A15 1.83273 0.00008 -0.00081 -0.00394 -0.00473 1.82800 A16 2.03045 -0.00004 0.00061 0.00358 0.00411 2.03456 A17 1.77476 0.00006 -0.00079 -0.00559 -0.00637 1.76839 A18 1.76226 0.00011 -0.00086 -0.00558 -0.00641 1.75585 A19 2.05541 0.00039 -0.00065 0.00057 -0.00010 2.05531 A20 1.89449 -0.00004 0.00015 0.00209 0.00223 1.89672 A21 1.82928 -0.00037 0.00018 -0.00581 -0.00564 1.82364 A22 1.93503 -0.00024 -0.00000 0.00169 0.00168 1.93672 A23 1.91575 -0.00011 0.00027 -0.00223 -0.00196 1.91379 A24 1.81637 0.00036 0.00016 0.00373 0.00390 1.82027 A25 1.90876 -0.00019 0.00020 -0.00044 -0.00024 1.90852 A26 1.95403 0.00027 -0.00053 0.00039 -0.00015 1.95388 A27 1.96472 -0.00035 -0.00032 -0.00342 -0.00374 1.96097 A28 1.87076 0.00000 0.00028 0.00100 0.00127 1.87203 A29 1.87455 0.00022 0.00031 0.00181 0.00212 1.87667 A30 1.88703 0.00007 0.00013 0.00095 0.00107 1.88810 A31 1.95443 0.00011 -0.00008 0.00049 0.00040 1.95483 A32 1.87888 -0.00060 -0.00051 -0.00617 -0.00668 1.87219 A33 1.96469 0.00007 0.00002 0.00132 0.00134 1.96603 A34 1.88301 0.00025 -0.00002 0.00033 0.00030 1.88331 A35 1.91107 -0.00018 0.00029 0.00055 0.00084 1.91191 A36 1.86764 0.00036 0.00030 0.00348 0.00378 1.87141 A37 1.94875 -0.00038 -0.00044 -0.00684 -0.00734 1.94141 A38 1.95700 -0.00023 -0.00064 -0.00643 -0.00713 1.94987 A39 1.89165 -0.00004 -0.00031 -0.00680 -0.00723 1.88442 D1 -3.12151 -0.00010 -0.00051 -0.03434 -0.03485 3.12682 D2 -0.92201 -0.00001 -0.00062 -0.02691 -0.02753 -0.94954 D3 1.08516 0.00004 -0.00004 -0.02508 -0.02512 1.06004 D4 -1.06736 -0.00022 -0.00002 -0.03551 -0.03553 -1.10288 D5 1.13215 -0.00012 -0.00012 -0.02808 -0.02820 1.10394 D6 3.13932 -0.00008 0.00045 -0.02625 -0.02579 3.11352 D7 1.08236 -0.00012 -0.00057 -0.03441 -0.03498 1.04739 D8 -3.00132 -0.00002 -0.00067 -0.02698 -0.02765 -3.02897 D9 -0.99415 0.00002 -0.00010 -0.02515 -0.02524 -1.01939 D10 2.95984 0.00025 -0.00299 0.03223 0.02923 2.98907 D11 -0.89518 0.00001 -0.00059 0.04701 0.04643 -0.84874 D12 1.03644 0.00016 -0.00181 0.03987 0.03807 1.07450 D13 0.74625 0.00026 -0.00280 0.02591 0.02310 0.76935 D14 -3.10876 0.00002 -0.00040 0.04069 0.04029 -3.06847 D15 -1.17715 0.00017 -0.00162 0.03355 0.03193 -1.14522 D16 -1.20701 0.00010 -0.00323 0.02446 0.02123 -1.18578 D17 1.22116 -0.00014 -0.00082 0.03925 0.03843 1.25959 D18 -3.13041 0.00001 -0.00204 0.03211 0.03007 -3.10035 D19 -3.10639 -0.00015 0.00340 0.00133 0.00474 -3.10165 D20 -0.89049 -0.00020 0.00300 0.00605 0.00905 -0.88144 D21 1.04209 0.00002 0.00332 0.00846 0.01178 1.05387 D22 0.74814 0.00009 0.00096 -0.01382 -0.01286 0.73528 D23 2.96404 0.00004 0.00056 -0.00911 -0.00855 2.95549 D24 -1.38656 0.00027 0.00088 -0.00669 -0.00582 -1.39238 D25 -1.14756 -0.00005 0.00221 -0.00530 -0.00309 -1.15065 D26 1.06834 -0.00010 0.00180 -0.00059 0.00122 1.06956 D27 3.00092 0.00012 0.00213 0.00182 0.00395 3.00487 D28 3.00108 0.00010 -0.00128 -0.00833 -0.00963 2.99145 D29 -1.21515 0.00009 -0.00168 -0.01154 -0.01323 -1.22838 D30 0.83890 0.00020 -0.00162 -0.01044 -0.01208 0.82682 D31 -0.87416 -0.00015 0.00112 0.00649 0.00763 -0.86653 D32 1.19280 -0.00016 0.00073 0.00328 0.00403 1.19683 D33 -3.03634 -0.00006 0.00078 0.00438 0.00518 -3.03116 D34 1.02889 -0.00004 -0.00008 -0.00204 -0.00213 1.02677 D35 3.09585 -0.00005 -0.00048 -0.00525 -0.00573 3.09012 D36 -1.13329 0.00006 -0.00042 -0.00416 -0.00458 -1.13787 D37 -0.93326 0.00019 0.00213 0.01332 0.01541 -0.91785 D38 1.19349 -0.00029 0.00093 -0.00509 -0.00413 1.18936 D39 -3.00159 0.00021 0.00227 0.01429 0.01653 -2.98506 D40 -0.87483 -0.00027 0.00108 -0.00413 -0.00301 -0.87785 D41 1.18541 0.00020 0.00220 0.01431 0.01648 1.20189 D42 -2.97102 -0.00029 0.00100 -0.00410 -0.00307 -2.97409 D43 3.05273 0.00014 -0.00039 0.02702 0.02662 3.07936 D44 -1.15970 0.00020 -0.00025 0.02821 0.02796 -1.13174 D45 0.97052 0.00022 -0.00072 0.02722 0.02650 0.99702 D46 0.85654 0.00009 -0.00004 0.02202 0.02198 0.87852 D47 2.92729 0.00014 0.00010 0.02322 0.02332 2.95061 D48 -1.22567 0.00016 -0.00037 0.02223 0.02186 -1.20381 D49 -1.14051 -0.00015 -0.00039 0.01784 0.01745 -1.12306 D50 0.93025 -0.00010 -0.00025 0.01903 0.01878 0.94903 D51 3.06047 -0.00007 -0.00072 0.01804 0.01733 3.07779 Item Value Threshold Converged? Maximum Force 0.002638 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.080702 0.001800 NO RMS Displacement 0.021824 0.001200 NO Predicted change in Energy=-1.389284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145234 -0.008204 -0.024574 2 6 0 0.017767 -0.039660 1.497082 3 6 0 1.421950 -0.160274 2.060126 4 6 0 1.493751 0.027477 3.562310 5 6 0 2.873142 -0.022036 4.221348 6 1 0 2.772733 0.190594 5.285692 7 1 0 3.333228 -1.006066 4.130105 8 1 0 3.560236 0.715370 3.802221 9 1 0 0.965870 0.951339 3.826215 10 1 0 0.861850 -0.771016 3.969063 11 6 0 2.294267 -1.235202 1.474396 12 1 0 3.322204 -1.159611 1.820995 13 1 0 1.895365 -2.196923 1.811541 14 1 0 2.276542 -1.242610 0.385247 15 8 0 2.237892 1.246580 1.504921 16 1 0 2.153920 1.345231 0.539648 17 1 0 1.887480 2.054216 1.921053 18 1 0 -0.477549 0.821605 1.954737 19 1 0 -0.507749 -0.917526 1.891086 20 1 0 -1.204217 0.065389 -0.271854 21 1 0 0.331711 0.860696 -0.491437 22 1 0 0.237802 -0.907412 -0.506585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530684 0.000000 3 C 2.612501 1.517661 0.000000 4 C 3.943764 2.539331 1.515573 0.000000 5 C 5.209476 3.946531 2.606904 1.529544 0.000000 6 H 6.062424 4.690035 3.514542 2.152313 1.090011 7 H 5.509699 4.342699 2.941626 2.185012 1.090100 8 H 5.375725 4.293346 2.893771 2.191145 1.091573 9 H 4.121146 2.702931 2.136062 1.096278 2.177448 10 H 4.188703 2.712573 2.081048 1.096512 2.160999 11 C 3.115061 2.571437 1.503159 2.567989 3.058204 12 H 4.093286 3.504071 2.160283 2.790089 2.693961 13 H 3.510820 2.877159 2.105673 2.859098 3.390185 14 H 2.748948 2.790220 2.169562 3.509930 4.069570 15 O 3.097278 2.565820 1.718503 2.504558 3.064622 16 H 2.726947 2.719881 2.261454 3.362854 3.992695 17 H 3.488691 2.838996 2.267162 2.637502 3.251724 18 H 2.171794 1.093876 2.140862 2.664761 4.132359 19 H 2.151287 1.096383 2.079842 2.773449 4.202672 20 H 1.089958 2.152537 3.519348 4.688420 6.068061 21 H 1.095639 2.205314 2.956598 4.298541 5.426641 22 H 1.089783 2.194558 2.923769 4.359739 5.484729 6 7 8 9 10 6 H 0.000000 7 H 1.755429 0.000000 8 H 1.759613 1.767026 0.000000 9 H 2.444088 3.086773 2.605186 0.000000 10 H 2.511909 2.487749 3.085201 1.731396 0.000000 11 C 4.097293 2.860897 3.290316 3.475148 2.913872 12 H 3.758870 2.314236 2.738151 3.745574 3.289156 13 H 4.305780 2.976799 3.900776 3.851548 2.785007 14 H 5.129780 3.898268 4.142133 4.286202 3.881686 15 O 3.961742 3.628466 2.703398 2.663384 3.469321 16 H 4.923521 4.450926 3.608162 3.516836 4.231883 17 H 3.946841 4.041710 2.851212 2.386492 3.637059 18 H 4.696571 4.753381 4.441643 2.367006 2.896194 19 H 4.849005 4.446813 4.781975 3.067398 2.493041 20 H 6.835067 6.411994 6.302426 4.721054 4.790990 21 H 6.307365 5.818295 5.374011 4.364916 4.779079 22 H 6.417318 5.575866 5.677833 4.770554 4.521002 11 12 13 14 15 11 C 0.000000 12 H 1.087428 0.000000 13 H 1.094394 1.764080 0.000000 14 H 1.089318 1.778108 1.757931 0.000000 15 O 2.482610 2.658080 3.474055 2.729695 0.000000 16 H 2.748106 3.046468 3.772455 2.595341 0.973928 17 H 3.344435 3.520955 4.252557 3.657749 0.973771 18 H 3.484846 4.287334 3.842231 3.782764 2.785060 19 H 2.850586 3.838236 2.723626 3.182060 3.517247 20 H 4.120718 5.135088 4.366463 3.776020 4.049724 21 H 3.479787 4.286261 4.134943 2.995804 2.787092 22 H 2.874157 3.872308 3.127948 2.250374 3.561769 16 17 18 19 20 16 H 0.000000 17 H 1.575415 0.000000 18 H 3.033363 2.667176 0.000000 19 H 3.745789 3.816972 1.740558 0.000000 20 H 3.684239 4.280522 2.461223 2.475783 0.000000 21 H 2.149036 3.108861 2.576858 3.089204 1.743504 22 H 3.136959 4.169665 3.091817 2.510930 1.755238 21 22 21 H 0.000000 22 H 1.770665 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.600128 -0.106848 0.109058 2 6 0 1.262039 -0.685020 0.576209 3 6 0 -0.007365 0.042036 0.172107 4 6 0 -1.276003 -0.718443 0.502551 5 6 0 -2.609286 -0.094684 0.086876 6 1 0 -3.420680 -0.779952 0.332173 7 1 0 -2.804174 0.839285 0.614170 8 1 0 -2.658799 0.102917 -0.985521 9 1 0 -1.183527 -1.740173 0.116105 10 1 0 -1.248436 -0.837616 1.592219 11 6 0 -0.035744 1.527777 0.398507 12 1 0 -0.910637 1.991719 -0.050736 13 1 0 -0.086182 1.690769 1.479519 14 1 0 0.864903 2.024072 0.039148 15 8 0 -0.016698 -0.016341 -1.545379 16 1 0 0.821308 0.315731 -1.914174 17 1 0 -0.151405 -0.922889 -1.874401 18 1 0 1.177066 -1.737420 0.290208 19 1 0 1.238406 -0.681240 1.672330 20 1 0 3.412389 -0.726681 0.488594 21 1 0 2.711255 -0.103198 -0.980925 22 1 0 2.769487 0.906498 0.472477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9621151 1.5534360 1.5355992 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7432008149 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.22D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999961 0.008699 -0.001438 0.000524 Ang= 1.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.729268139 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197663 0.000189180 -0.000342029 2 6 -0.000089431 -0.000242263 -0.000051837 3 6 -0.000219305 -0.000572192 0.000075752 4 6 -0.000537424 0.000170268 0.000245876 5 6 0.000296056 -0.000103657 -0.000008872 6 1 -0.000165594 -0.000022199 -0.000001642 7 1 0.000017791 0.000142841 0.000115279 8 1 -0.000125244 -0.000000500 0.000055165 9 1 0.000383887 -0.000067335 -0.000068672 10 1 0.000231585 -0.000172134 -0.000115360 11 6 -0.000233324 -0.000035811 0.000215115 12 1 0.000063683 -0.000014246 -0.000114212 13 1 -0.000041125 0.000096736 -0.000026686 14 1 0.000142246 -0.000004116 -0.000025787 15 8 0.000191460 0.000979973 -0.000507012 16 1 0.000000545 -0.000080868 0.000414631 17 1 -0.000002549 -0.000381650 -0.000365166 18 1 0.000029666 0.000009032 -0.000030415 19 1 -0.000024230 0.000116740 0.000064391 20 1 -0.000106195 -0.000043778 0.000111348 21 1 0.000110880 0.000014113 0.000283779 22 1 -0.000121040 0.000021869 0.000076355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979973 RMS 0.000229505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661169 RMS 0.000157496 Search for a local minimum. Step number 7 out of a maximum of 121 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 4 5 6 7 DE= -1.45D-04 DEPred=-1.39D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.2522D+00 5.1707D-01 Trust test= 1.04D+00 RLast= 1.72D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.00250 0.00358 Eigenvalues --- 0.00379 0.01453 0.02907 0.03154 0.03623 Eigenvalues --- 0.04568 0.04719 0.05067 0.05107 0.05287 Eigenvalues --- 0.05570 0.05592 0.05814 0.06545 0.06892 Eigenvalues --- 0.07112 0.09221 0.09262 0.12843 0.13004 Eigenvalues --- 0.15011 0.15538 0.15801 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16015 0.16107 Eigenvalues --- 0.16204 0.16287 0.16437 0.22264 0.25104 Eigenvalues --- 0.28515 0.28531 0.28667 0.28756 0.33981 Eigenvalues --- 0.34671 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34819 0.34828 Eigenvalues --- 0.34857 0.34981 0.38020 0.39901 0.49946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-4.83904386D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95002 0.26666 -0.21668 Iteration 1 RMS(Cart)= 0.00972994 RMS(Int)= 0.00004512 Iteration 2 RMS(Cart)= 0.00005054 RMS(Int)= 0.00001886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89257 -0.00013 0.00027 -0.00028 -0.00001 2.89256 R2 2.05972 0.00008 -0.00006 0.00011 0.00005 2.05977 R3 2.07046 -0.00006 -0.00016 -0.00020 -0.00036 2.07010 R4 2.05939 -0.00009 -0.00009 -0.00011 -0.00020 2.05919 R5 2.86796 -0.00003 -0.00127 0.00011 -0.00116 2.86681 R6 2.06713 -0.00002 -0.00011 -0.00017 -0.00028 2.06685 R7 2.07186 -0.00006 0.00018 -0.00013 0.00005 2.07192 R8 2.86402 0.00022 -0.00090 0.00049 -0.00041 2.86361 R9 2.84056 -0.00009 -0.00032 -0.00113 -0.00145 2.83911 R10 3.24750 0.00066 0.01093 0.00623 0.01715 3.26466 R11 2.89042 0.00009 0.00017 0.00058 0.00074 2.89116 R12 2.07166 -0.00026 0.00002 -0.00088 -0.00087 2.07080 R13 2.07211 -0.00005 0.00007 -0.00007 -0.00000 2.07211 R14 2.05982 0.00001 -0.00005 -0.00005 -0.00010 2.05972 R15 2.05999 -0.00013 0.00003 -0.00034 -0.00031 2.05968 R16 2.06277 -0.00010 0.00010 -0.00049 -0.00039 2.06239 R17 2.05494 0.00002 -0.00005 0.00004 -0.00001 2.05494 R18 2.06810 -0.00008 0.00020 -0.00013 0.00007 2.06817 R19 2.05851 0.00002 -0.00024 0.00010 -0.00015 2.05837 R20 1.84046 -0.00042 0.00098 -0.00230 -0.00132 1.83913 R21 1.84016 -0.00047 0.00093 -0.00231 -0.00137 1.83879 A1 1.90751 -0.00013 -0.00003 -0.00110 -0.00113 1.90638 A2 1.97527 -0.00038 -0.00065 -0.00187 -0.00252 1.97276 A3 1.96633 0.00007 -0.00106 0.00134 0.00028 1.96661 A4 1.84702 0.00025 0.00146 0.00041 0.00187 1.84889 A5 1.87220 0.00003 0.00067 -0.00023 0.00044 1.87264 A6 1.88904 0.00019 -0.00017 0.00147 0.00130 1.89034 A7 2.05892 -0.00010 -0.00088 0.00091 0.00003 2.05895 A8 1.92998 -0.00005 -0.00022 -0.00130 -0.00153 1.92846 A9 1.89933 0.00015 0.00053 0.00133 0.00185 1.90118 A10 1.90319 -0.00000 0.00020 -0.00137 -0.00117 1.90203 A11 1.81989 0.00007 -0.00049 0.00116 0.00066 1.82055 A12 1.83696 -0.00004 0.00109 -0.00069 0.00040 1.83737 A13 1.98417 -0.00012 0.00115 -0.00100 0.00005 1.98422 A14 2.03667 0.00018 0.00171 -0.00008 0.00155 2.03821 A15 1.82800 -0.00023 -0.00204 -0.00124 -0.00325 1.82475 A16 2.03456 -0.00007 0.00151 -0.00054 0.00089 2.03545 A17 1.76839 0.00024 -0.00191 0.00276 0.00087 1.76926 A18 1.75585 -0.00001 -0.00209 0.00085 -0.00120 1.75465 A19 2.05531 0.00057 -0.00183 0.00351 0.00168 2.05699 A20 1.89672 -0.00009 0.00030 0.00012 0.00043 1.89715 A21 1.82364 -0.00024 0.00079 -0.00281 -0.00202 1.82162 A22 1.93672 -0.00035 -0.00009 -0.00131 -0.00140 1.93531 A23 1.91379 -0.00015 0.00087 -0.00217 -0.00131 1.91248 A24 1.82027 0.00024 0.00026 0.00253 0.00279 1.82306 A25 1.90852 -0.00027 0.00058 -0.00256 -0.00198 1.90654 A26 1.95388 0.00024 -0.00149 0.00292 0.00143 1.95531 A27 1.96097 -0.00006 -0.00072 -0.00011 -0.00083 1.96014 A28 1.87203 -0.00000 0.00071 -0.00068 0.00003 1.87206 A29 1.87667 0.00011 0.00078 -0.00026 0.00052 1.87719 A30 1.88810 -0.00001 0.00031 0.00056 0.00086 1.88897 A31 1.95483 0.00011 -0.00025 0.00080 0.00054 1.95537 A32 1.87219 -0.00011 -0.00109 -0.00035 -0.00145 1.87074 A33 1.96603 0.00011 -0.00001 0.00057 0.00056 1.96659 A34 1.88331 0.00003 -0.00007 0.00040 0.00032 1.88363 A35 1.91191 -0.00015 0.00078 -0.00131 -0.00053 1.91138 A36 1.87141 0.00001 0.00066 -0.00012 0.00054 1.87196 A37 1.94141 -0.00010 -0.00086 -0.00160 -0.00250 1.93891 A38 1.94987 -0.00005 -0.00144 -0.00073 -0.00221 1.94766 A39 1.88442 -0.00002 -0.00050 -0.00201 -0.00258 1.88184 D1 3.12682 0.00012 0.00031 0.00535 0.00566 3.13248 D2 -0.94954 -0.00003 -0.00035 0.00296 0.00260 -0.94693 D3 1.06004 -0.00002 0.00114 0.00216 0.00331 1.06335 D4 -1.10288 0.00011 0.00173 0.00396 0.00569 -1.09719 D5 1.10394 -0.00003 0.00106 0.00158 0.00264 1.10658 D6 3.11352 -0.00003 0.00256 0.00078 0.00334 3.11686 D7 1.04739 0.00012 0.00016 0.00553 0.00569 1.05307 D8 -3.02897 -0.00002 -0.00051 0.00314 0.00263 -3.02634 D9 -1.01939 -0.00001 0.00099 0.00235 0.00333 -1.01606 D10 2.98907 -0.00012 -0.00987 -0.00248 -0.01236 2.97671 D11 -0.84874 -0.00015 -0.00399 -0.00481 -0.00878 -0.85753 D12 1.07450 -0.00022 -0.00698 -0.00460 -0.01158 1.06292 D13 0.76935 0.00005 -0.00902 -0.00014 -0.00916 0.76018 D14 -3.06847 0.00002 -0.00313 -0.00246 -0.00558 -3.07405 D15 -1.14522 -0.00005 -0.00613 -0.00225 -0.00838 -1.15360 D16 -1.18578 0.00006 -0.01012 0.00067 -0.00945 -1.19523 D17 1.25959 0.00003 -0.00423 -0.00165 -0.00588 1.25372 D18 -3.10035 -0.00004 -0.00723 -0.00144 -0.00867 -3.10902 D19 -3.10165 0.00015 0.00932 0.00008 0.00941 -3.09224 D20 -0.88144 0.00005 0.00797 0.00125 0.00922 -0.87222 D21 1.05387 0.00017 0.00874 0.00287 0.01162 1.06549 D22 0.73528 0.00007 0.00335 0.00221 0.00556 0.74084 D23 2.95549 -0.00003 0.00200 0.00338 0.00537 2.96087 D24 -1.39238 0.00009 0.00277 0.00500 0.00777 -1.38461 D25 -1.15065 -0.00003 0.00635 -0.00022 0.00613 -1.14452 D26 1.06956 -0.00013 0.00500 0.00095 0.00595 1.07551 D27 3.00487 -0.00001 0.00578 0.00257 0.00834 3.01321 D28 2.99145 -0.00007 -0.00312 0.00392 0.00078 2.99223 D29 -1.22838 -0.00003 -0.00406 0.00464 0.00057 -1.22781 D30 0.82682 -0.00003 -0.00395 0.00460 0.00063 0.82745 D31 -0.86653 -0.00011 0.00277 0.00135 0.00414 -0.86239 D32 1.19683 -0.00008 0.00184 0.00207 0.00393 1.20075 D33 -3.03116 -0.00007 0.00194 0.00203 0.00399 -3.02717 D34 1.02677 0.00014 -0.00013 0.00490 0.00477 1.03154 D35 3.09012 0.00017 -0.00107 0.00562 0.00456 3.09468 D36 -1.13787 0.00018 -0.00096 0.00558 0.00462 -1.13324 D37 -0.91785 -0.00007 0.00520 -0.01503 -0.00986 -0.92771 D38 1.18936 -0.00020 0.00282 -0.01922 -0.01639 1.17297 D39 -2.98506 0.00004 0.00555 -0.01460 -0.00906 -2.99412 D40 -0.87785 -0.00009 0.00317 -0.01878 -0.01559 -0.89344 D41 1.20189 0.00004 0.00535 -0.01523 -0.00989 1.19199 D42 -2.97409 -0.00010 0.00297 -0.01941 -0.01642 -2.99051 D43 3.07936 0.00002 -0.00244 0.01057 0.00813 3.08749 D44 -1.13174 -0.00001 -0.00210 0.00987 0.00776 -1.12398 D45 0.99702 0.00010 -0.00334 0.01267 0.00933 1.00635 D46 0.87852 -0.00002 -0.00122 0.00861 0.00739 0.88591 D47 2.95061 -0.00005 -0.00088 0.00790 0.00702 2.95763 D48 -1.20381 0.00007 -0.00212 0.01071 0.00859 -1.19523 D49 -1.12306 -0.00001 -0.00198 0.00755 0.00558 -1.11748 D50 0.94903 -0.00005 -0.00164 0.00685 0.00520 0.95423 D51 3.07779 0.00007 -0.00289 0.00965 0.00677 3.08456 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.035285 0.001800 NO RMS Displacement 0.009733 0.001200 NO Predicted change in Energy=-2.339764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144308 0.000949 -0.022866 2 6 0 0.017594 -0.043903 1.498565 3 6 0 1.420955 -0.167327 2.061395 4 6 0 1.493699 0.023875 3.562882 5 6 0 2.873579 -0.015245 4.222507 6 1 0 2.768446 0.191056 5.287587 7 1 0 3.344545 -0.993575 4.127527 8 1 0 3.552286 0.732096 3.807871 9 1 0 0.960878 0.944574 3.826010 10 1 0 0.868849 -0.779873 3.970178 11 6 0 2.292779 -1.242069 1.476555 12 1 0 3.320358 -1.168185 1.824571 13 1 0 1.891397 -2.202945 1.813282 14 1 0 2.277105 -1.249179 0.387450 15 8 0 2.240321 1.245403 1.498039 16 1 0 2.160900 1.334575 0.532164 17 1 0 1.879734 2.053672 1.902381 18 1 0 -0.477171 0.814533 1.961745 19 1 0 -0.508335 -0.924288 1.886424 20 1 0 -1.203132 0.080911 -0.268971 21 1 0 0.337241 0.872457 -0.479589 22 1 0 0.235238 -0.895557 -0.512374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530678 0.000000 3 C 2.611994 1.517048 0.000000 4 C 3.942231 2.538678 1.515359 0.000000 5 C 5.208752 3.946813 2.608380 1.529936 0.000000 6 H 6.059801 4.688185 3.514609 2.151171 1.089958 7 H 5.512435 4.345333 2.941391 2.186243 1.089936 8 H 5.373448 4.292915 2.898571 2.190749 1.091369 9 H 4.114087 2.698865 2.135851 1.095820 2.176439 10 H 4.192919 2.715724 2.079299 1.096511 2.160386 11 C 3.119736 2.571489 1.502394 2.567860 3.063116 12 H 4.096805 3.504075 2.159985 2.789161 2.697959 13 H 3.517483 2.876047 2.103953 2.859719 3.399276 14 H 2.755798 2.791532 2.169214 3.509666 4.072596 15 O 3.090028 2.569596 1.727581 2.512599 3.068058 16 H 2.720405 2.725416 2.267548 3.368731 3.993565 17 H 3.466554 2.833805 2.273455 2.650729 3.263607 18 H 2.170575 1.093728 2.139360 2.659532 4.126391 19 H 2.152666 1.096410 2.079848 2.778069 4.209630 20 H 1.089986 2.151728 3.518248 4.686070 6.066481 21 H 1.095451 2.203402 2.951642 4.289413 5.415786 22 H 1.089678 2.194666 2.925839 4.363117 5.491347 6 7 8 9 10 6 H 0.000000 7 H 1.755273 0.000000 8 H 1.759741 1.767280 0.000000 9 H 2.443623 3.086941 2.600168 0.000000 10 H 2.507337 2.489880 3.084353 1.732908 0.000000 11 C 4.099277 2.862798 3.304350 3.474954 2.908498 12 H 3.760934 2.309692 2.756509 3.746553 3.280901 13 H 4.309437 2.988301 3.918087 3.850171 2.779018 14 H 5.130987 3.897811 4.153411 4.285872 3.878062 15 O 3.968783 3.625816 2.705562 2.673373 3.477664 16 H 4.928569 4.443865 3.609598 3.527262 4.237950 17 H 3.964690 4.047550 2.859176 2.403070 3.650568 18 H 4.688707 4.750303 4.433002 2.358046 2.896153 19 H 4.852751 4.457805 4.787924 3.068098 2.501903 20 H 6.830879 6.416002 6.297515 4.711447 4.796294 21 H 6.295663 5.809601 5.360833 4.351127 4.776319 22 H 6.421636 5.586240 5.684768 4.768041 4.528588 11 12 13 14 15 11 C 0.000000 12 H 1.087425 0.000000 13 H 1.094429 1.764309 0.000000 14 H 1.089240 1.777710 1.758248 0.000000 15 O 2.488118 2.664304 3.480263 2.730879 0.000000 16 H 2.747428 3.046058 3.771995 2.590411 0.973228 17 H 3.348707 3.530130 4.257565 3.655371 0.973043 18 H 3.483912 4.286166 3.838923 3.784619 2.790239 19 H 2.848722 3.836952 2.720115 3.179804 3.523282 20 H 4.125352 5.138592 4.373544 3.783130 4.041749 21 H 3.481644 4.286299 4.138932 3.002693 2.769804 22 H 2.882600 3.879897 3.140191 2.259192 3.556097 16 17 18 19 20 16 H 0.000000 17 H 1.572783 0.000000 18 H 3.045253 2.663455 0.000000 19 H 3.749840 3.817247 1.740731 0.000000 20 H 3.678343 4.255658 2.457909 2.477680 0.000000 21 H 2.136101 3.073814 2.574244 3.088902 1.744608 22 H 3.126136 4.151308 3.090825 2.511565 1.755461 21 22 21 H 0.000000 22 H 1.771258 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.598169 -0.116698 0.099615 2 6 0 1.260450 -0.708819 0.550035 3 6 0 -0.008091 0.036423 0.180099 4 6 0 -1.276806 -0.739561 0.470828 5 6 0 -2.610502 -0.103973 0.073352 6 1 0 -3.419863 -0.799810 0.294156 7 1 0 -2.809581 0.811122 0.630963 8 1 0 -2.657528 0.128309 -0.991974 9 1 0 -1.179993 -1.743986 0.043534 10 1 0 -1.255099 -0.900226 1.555288 11 6 0 -0.037765 1.509589 0.473507 12 1 0 -0.913231 1.993057 0.046528 13 1 0 -0.087855 1.621767 1.561019 14 1 0 0.861931 2.023048 0.136829 15 8 0 -0.010504 0.058328 -1.547342 16 1 0 0.825656 0.415651 -1.894227 17 1 0 -0.128949 -0.834099 -1.916608 18 1 0 1.171387 -1.747967 0.220671 19 1 0 1.240681 -0.750338 1.645480 20 1 0 3.409172 -0.756785 0.446937 21 1 0 2.699741 -0.067143 -0.989990 22 1 0 2.774837 0.879012 0.505506 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9501813 1.5536789 1.5345517 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5790290433 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999735 -0.023027 0.000715 -0.000129 Ang= -2.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.729291285 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080055 -0.000050647 -0.000035045 2 6 0.000024533 0.000103616 -0.000159297 3 6 -0.000202158 -0.000408809 0.000222040 4 6 0.000124257 0.000239634 -0.000078195 5 6 -0.000001330 -0.000041691 -0.000105118 6 1 -0.000058892 0.000003496 0.000050076 7 1 0.000019716 0.000048202 0.000066063 8 1 -0.000033448 0.000011570 0.000021515 9 1 0.000170302 -0.000041608 0.000007218 10 1 0.000001503 -0.000117921 -0.000083940 11 6 -0.000060001 0.000161455 0.000126012 12 1 0.000059450 -0.000024841 -0.000057606 13 1 -0.000000022 0.000034644 -0.000045443 14 1 0.000024614 -0.000063773 -0.000099545 15 8 0.000138080 0.000056805 0.000223273 16 1 0.000031543 -0.000099653 -0.000122185 17 1 -0.000086505 0.000128510 0.000002293 18 1 -0.000090516 0.000010651 0.000039986 19 1 -0.000010121 0.000071964 0.000028610 20 1 -0.000025883 -0.000005817 -0.000041511 21 1 -0.000065550 -0.000008423 0.000044702 22 1 -0.000039628 -0.000007366 -0.000003905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408809 RMS 0.000101638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265161 RMS 0.000060898 Search for a local minimum. Step number 8 out of a maximum of 121 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 4 5 6 7 8 DE= -2.31D-05 DEPred=-2.34D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 2.2522D+00 1.7815D-01 Trust test= 9.89D-01 RLast= 5.94D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00237 0.00240 0.00247 0.00334 Eigenvalues --- 0.00392 0.01264 0.02951 0.03294 0.03674 Eigenvalues --- 0.04523 0.04724 0.05063 0.05115 0.05265 Eigenvalues --- 0.05582 0.05601 0.05843 0.06560 0.07090 Eigenvalues --- 0.07627 0.09236 0.09286 0.12830 0.12995 Eigenvalues --- 0.15160 0.15398 0.15858 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16018 0.16153 Eigenvalues --- 0.16197 0.16426 0.16514 0.22039 0.25255 Eigenvalues --- 0.28524 0.28634 0.28653 0.29053 0.34001 Eigenvalues --- 0.34588 0.34806 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34854 Eigenvalues --- 0.34883 0.34992 0.37904 0.39903 0.50488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.09663124D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45396 -0.27780 -0.19482 0.01866 Iteration 1 RMS(Cart)= 0.00494907 RMS(Int)= 0.00002278 Iteration 2 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89256 0.00004 0.00086 -0.00065 0.00022 2.89278 R2 2.05977 0.00003 -0.00019 0.00026 0.00008 2.05985 R3 2.07010 -0.00005 -0.00026 -0.00003 -0.00029 2.06982 R4 2.05919 -0.00001 -0.00007 0.00001 -0.00006 2.05913 R5 2.86681 0.00017 -0.00062 0.00058 -0.00004 2.86676 R6 2.06685 0.00007 -0.00027 0.00035 0.00008 2.06692 R7 2.07192 -0.00004 -0.00003 -0.00001 -0.00004 2.07187 R8 2.86361 -0.00010 -0.00049 -0.00032 -0.00081 2.86280 R9 2.83911 -0.00003 -0.00125 0.00047 -0.00078 2.83833 R10 3.26466 0.00008 0.01774 -0.00884 0.00890 3.27356 R11 2.89116 -0.00005 0.00121 -0.00116 0.00005 2.89121 R12 2.07080 -0.00012 -0.00056 -0.00000 -0.00056 2.07024 R13 2.07211 0.00005 -0.00012 0.00032 0.00020 2.07231 R14 2.05972 0.00005 -0.00022 0.00033 0.00011 2.05983 R15 2.05968 -0.00004 -0.00015 -0.00002 -0.00017 2.05951 R16 2.06239 -0.00002 -0.00031 0.00015 -0.00015 2.06223 R17 2.05494 0.00004 -0.00006 0.00014 0.00008 2.05502 R18 2.06817 -0.00004 0.00013 -0.00015 -0.00002 2.06815 R19 2.05837 0.00010 -0.00024 0.00043 0.00019 2.05855 R20 1.83913 0.00011 -0.00108 0.00107 -0.00001 1.83913 R21 1.83879 0.00014 -0.00104 0.00111 0.00007 1.83886 A1 1.90638 0.00004 -0.00095 0.00072 -0.00024 1.90614 A2 1.97276 -0.00003 -0.00136 0.00054 -0.00083 1.97193 A3 1.96661 0.00002 0.00028 -0.00012 0.00017 1.96678 A4 1.84889 -0.00002 0.00100 -0.00065 0.00035 1.84924 A5 1.87264 -0.00004 0.00036 -0.00046 -0.00010 1.87254 A6 1.89034 0.00003 0.00079 -0.00011 0.00068 1.89102 A7 2.05895 0.00006 0.00097 -0.00040 0.00056 2.05951 A8 1.92846 -0.00001 -0.00068 0.00078 0.00010 1.92855 A9 1.90118 -0.00001 0.00008 -0.00018 -0.00010 1.90109 A10 1.90203 0.00001 -0.00018 0.00070 0.00052 1.90255 A11 1.82055 -0.00003 -0.00095 0.00020 -0.00075 1.81980 A12 1.83737 -0.00003 0.00078 -0.00130 -0.00052 1.83684 A13 1.98422 0.00005 0.00044 0.00059 0.00102 1.98524 A14 2.03821 -0.00004 0.00143 -0.00051 0.00091 2.03912 A15 1.82475 0.00003 -0.00211 0.00087 -0.00124 1.82351 A16 2.03545 0.00003 0.00098 -0.00003 0.00094 2.03639 A17 1.76926 -0.00007 -0.00054 -0.00089 -0.00143 1.76783 A18 1.75465 -0.00001 -0.00147 -0.00006 -0.00153 1.75312 A19 2.05699 0.00027 0.00090 0.00036 0.00126 2.05825 A20 1.89715 -0.00001 0.00055 -0.00008 0.00047 1.89763 A21 1.82162 -0.00017 -0.00196 0.00023 -0.00173 1.81990 A22 1.93531 -0.00018 -0.00034 -0.00097 -0.00131 1.93400 A23 1.91248 -0.00001 -0.00101 0.00079 -0.00022 1.91226 A24 1.82306 0.00009 0.00191 -0.00033 0.00159 1.82465 A25 1.90654 -0.00010 -0.00099 -0.00025 -0.00124 1.90530 A26 1.95531 0.00012 0.00075 0.00028 0.00103 1.95633 A27 1.96014 -0.00002 -0.00096 0.00053 -0.00043 1.95971 A28 1.87206 -0.00002 0.00017 -0.00028 -0.00011 1.87195 A29 1.87719 0.00003 0.00053 -0.00035 0.00018 1.87738 A30 1.88897 -0.00001 0.00055 0.00001 0.00056 1.88953 A31 1.95537 0.00008 0.00034 0.00042 0.00076 1.95613 A32 1.87074 -0.00002 -0.00171 0.00089 -0.00082 1.86992 A33 1.96659 0.00007 0.00049 0.00003 0.00051 1.96711 A34 1.88363 -0.00001 0.00020 -0.00009 0.00011 1.88374 A35 1.91138 -0.00008 -0.00016 -0.00018 -0.00034 1.91104 A36 1.87196 -0.00005 0.00084 -0.00113 -0.00029 1.87166 A37 1.93891 -0.00011 -0.00232 0.00075 -0.00159 1.93732 A38 1.94766 0.00004 -0.00210 0.00150 -0.00062 1.94704 A39 1.88184 0.00004 -0.00237 0.00173 -0.00067 1.88117 D1 3.13248 -0.00003 -0.00345 0.00025 -0.00320 3.12928 D2 -0.94693 0.00003 -0.00352 0.00163 -0.00189 -0.94882 D3 1.06335 -0.00001 -0.00291 0.00039 -0.00252 1.06083 D4 -1.09719 -0.00005 -0.00367 0.00024 -0.00343 -1.10062 D5 1.10658 0.00001 -0.00374 0.00162 -0.00212 1.10446 D6 3.11686 -0.00003 -0.00314 0.00039 -0.00275 3.11411 D7 1.05307 -0.00002 -0.00344 0.00042 -0.00303 1.05005 D8 -3.02634 0.00004 -0.00351 0.00180 -0.00171 -3.02806 D9 -1.01606 -0.00000 -0.00291 0.00056 -0.00235 -1.01840 D10 2.97671 0.00000 0.00026 0.00406 0.00432 2.98103 D11 -0.85753 0.00005 0.00434 0.00412 0.00846 -0.84907 D12 1.06292 0.00005 0.00189 0.00436 0.00625 1.06917 D13 0.76018 -0.00004 0.00059 0.00265 0.00323 0.76342 D14 -3.07405 0.00001 0.00466 0.00271 0.00737 -3.06668 D15 -1.15360 0.00000 0.00221 0.00295 0.00516 -1.14844 D16 -1.19523 -0.00000 0.00023 0.00374 0.00397 -1.19127 D17 1.25372 0.00005 0.00430 0.00380 0.00811 1.26182 D18 -3.10902 0.00004 0.00185 0.00404 0.00589 -3.10313 D19 -3.09224 0.00003 0.00428 0.00229 0.00657 -3.08567 D20 -0.87222 -0.00001 0.00506 0.00116 0.00621 -0.86600 D21 1.06549 0.00001 0.00655 0.00086 0.00741 1.07290 D22 0.74084 0.00001 0.00002 0.00242 0.00245 0.74329 D23 2.96087 -0.00004 0.00080 0.00129 0.00209 2.96296 D24 -1.38461 -0.00001 0.00229 0.00100 0.00328 -1.38133 D25 -1.14452 0.00005 0.00170 0.00304 0.00474 -1.13978 D26 1.07551 0.00000 0.00248 0.00191 0.00439 1.07989 D27 3.01321 0.00003 0.00397 0.00161 0.00558 3.01879 D28 2.99223 -0.00002 -0.00103 -0.00290 -0.00394 2.98830 D29 -1.22781 -0.00000 -0.00167 -0.00221 -0.00388 -1.23170 D30 0.82745 -0.00003 -0.00145 -0.00302 -0.00447 0.82298 D31 -0.86239 0.00004 0.00295 -0.00260 0.00036 -0.86203 D32 1.20075 0.00006 0.00232 -0.00191 0.00041 1.20117 D33 -3.02717 0.00003 0.00253 -0.00271 -0.00018 -3.02735 D34 1.03154 -0.00004 0.00181 -0.00370 -0.00188 1.02966 D35 3.09468 -0.00002 0.00118 -0.00301 -0.00183 3.09285 D36 -1.13324 -0.00005 0.00139 -0.00381 -0.00242 -1.13566 D37 -0.92771 -0.00002 -0.00228 -0.01111 -0.01340 -0.94111 D38 1.17297 -0.00002 -0.00839 -0.00738 -0.01576 1.15721 D39 -2.99412 -0.00005 -0.00175 -0.01172 -0.01348 -3.00760 D40 -0.89344 -0.00006 -0.00787 -0.00799 -0.01585 -0.90928 D41 1.19199 -0.00006 -0.00212 -0.01137 -0.01350 1.17850 D42 -2.99051 -0.00006 -0.00824 -0.00763 -0.01586 -3.00637 D43 3.08749 0.00002 0.00848 -0.00479 0.00368 3.09118 D44 -1.12398 0.00001 0.00851 -0.00513 0.00338 -1.12060 D45 1.00635 0.00006 0.00908 -0.00452 0.00455 1.01091 D46 0.88591 -0.00002 0.00724 -0.00409 0.00315 0.88906 D47 2.95763 -0.00003 0.00727 -0.00442 0.00285 2.96047 D48 -1.19523 0.00002 0.00784 -0.00382 0.00402 -1.19121 D49 -1.11748 -0.00002 0.00570 -0.00360 0.00210 -1.11539 D50 0.95423 -0.00004 0.00573 -0.00394 0.00179 0.95602 D51 3.08456 0.00002 0.00630 -0.00334 0.00296 3.08753 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.024165 0.001800 NO RMS Displacement 0.004952 0.001200 NO Predicted change in Energy=-5.393686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144877 -0.000607 -0.022728 2 6 0 0.017270 -0.041048 1.498916 3 6 0 1.419869 -0.169051 2.062565 4 6 0 1.493736 0.020817 3.563733 5 6 0 2.873731 -0.014077 4.223417 6 1 0 2.766061 0.187314 5.289240 7 1 0 3.350400 -0.989221 4.125213 8 1 0 3.548022 0.739115 3.812391 9 1 0 0.958733 0.939333 3.828817 10 1 0 0.872333 -0.786632 3.969265 11 6 0 2.291428 -1.241872 1.474874 12 1 0 3.319632 -1.168590 1.821306 13 1 0 1.890417 -2.203177 1.810779 14 1 0 2.274343 -1.247811 0.385686 15 8 0 2.243431 1.247570 1.500639 16 1 0 2.173688 1.330981 0.533507 17 1 0 1.874117 2.056345 1.896087 18 1 0 -0.474505 0.820533 1.959532 19 1 0 -0.512053 -0.918058 1.889729 20 1 0 -1.203728 0.080144 -0.268632 21 1 0 0.337860 0.869081 -0.481302 22 1 0 0.233053 -0.899135 -0.509702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530794 0.000000 3 C 2.612518 1.517026 0.000000 4 C 3.943122 2.539143 1.514930 0.000000 5 C 5.209791 3.947531 2.609026 1.529963 0.000000 6 H 6.060188 4.687702 3.514351 2.150327 1.090014 7 H 5.513595 4.348128 2.941793 2.186924 1.089846 8 H 5.375206 4.292672 2.900982 2.190406 1.091288 9 H 4.115318 2.697394 2.135605 1.095523 2.175297 10 H 4.193872 2.718392 2.077669 1.096618 2.160330 11 C 3.117552 2.571838 1.501979 2.567883 3.066112 12 H 4.094810 3.504409 2.160182 2.790097 2.702197 13 H 3.515037 2.877628 2.102969 2.859432 3.402923 14 H 2.752262 2.791046 2.169279 3.509807 4.075481 15 O 3.095579 2.572223 1.732291 2.514622 3.066358 16 H 2.730982 2.732144 2.270761 3.370628 3.989320 17 H 3.462548 2.829254 2.277377 2.658780 3.271443 18 H 2.170779 1.093769 2.139754 2.662138 4.127037 19 H 2.152679 1.096388 2.079232 2.776142 4.210323 20 H 1.090026 2.151685 3.518499 4.686881 6.067376 21 H 1.095300 2.202811 2.952917 4.291609 5.417101 22 H 1.089645 2.194863 2.925425 4.362167 5.491714 6 7 8 9 10 6 H 0.000000 7 H 1.755177 0.000000 8 H 1.759838 1.767500 0.000000 9 H 2.442294 3.086623 2.597071 0.000000 10 H 2.505416 2.491220 3.084125 1.733824 0.000000 11 C 4.100882 2.865231 3.311695 3.474878 2.905695 12 H 3.764504 2.311084 2.766934 3.747972 3.278551 13 H 4.310556 2.993634 3.925708 3.849141 2.775276 14 H 5.132857 3.899850 4.160822 4.285975 3.875611 15 O 3.968725 3.621740 2.702717 2.676915 3.480230 16 H 4.927056 4.434900 3.604190 3.533918 4.240547 17 H 3.975214 4.052639 2.865183 2.412694 3.658436 18 H 4.689263 4.753449 4.429497 2.358498 2.904476 19 H 4.850212 4.463294 4.788222 3.061565 2.501654 20 H 6.830860 6.417904 6.298264 4.712062 4.798031 21 H 6.297628 5.809359 5.362633 4.355174 4.778556 22 H 6.420610 5.586448 5.688003 4.767528 4.525758 11 12 13 14 15 11 C 0.000000 12 H 1.087469 0.000000 13 H 1.094417 1.764408 0.000000 14 H 1.089339 1.777613 1.758128 0.000000 15 O 2.490038 2.664370 3.482594 2.733314 0.000000 16 H 2.742190 3.036358 3.768546 2.584985 0.973225 17 H 3.351090 3.534871 4.260407 3.654988 0.973082 18 H 3.484077 4.286163 3.841589 3.783015 2.789287 19 H 2.852449 3.840477 2.725734 3.183534 3.526193 20 H 4.123549 5.136922 4.371640 3.780023 4.046741 21 H 3.478386 4.283114 4.135557 2.997142 2.775346 22 H 2.879743 3.877264 3.135605 2.256139 3.562504 16 17 18 19 20 16 H 0.000000 17 H 1.572425 0.000000 18 H 3.050742 2.654672 0.000000 19 H 3.756424 3.813257 1.740398 0.000000 20 H 3.689845 4.250237 2.458588 2.476558 0.000000 21 H 2.147894 3.069472 2.572929 3.088366 1.744748 22 H 3.134926 4.149190 3.091118 2.512531 1.755404 21 22 21 H 0.000000 22 H 1.771547 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.598820 -0.144961 0.051197 2 6 0 1.260852 -0.860258 0.254970 3 6 0 -0.007901 -0.031714 0.183226 4 6 0 -1.277098 -0.858826 0.177184 5 6 0 -2.610890 -0.123595 0.031508 6 1 0 -3.419525 -0.853503 -0.006897 7 1 0 -2.810053 0.535361 0.876419 8 1 0 -2.658747 0.469397 -0.883357 9 1 0 -1.181149 -1.644713 -0.580012 10 1 0 -1.255472 -1.394174 1.134004 11 6 0 -0.034499 1.238312 0.984641 12 1 0 -0.909096 1.844605 0.760860 13 1 0 -0.083568 0.952733 2.040002 14 1 0 0.866072 1.837062 0.853764 15 8 0 -0.014715 0.611617 -1.425162 16 1 0 0.816811 1.079428 -1.617210 17 1 0 -0.121308 -0.090351 -2.090570 18 1 0 1.171712 -1.708326 -0.429987 19 1 0 1.241162 -1.298096 1.259946 20 1 0 3.409656 -0.867533 0.143886 21 1 0 2.700696 0.295534 -0.946434 22 1 0 2.774831 0.635894 0.790528 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9450156 1.5532011 1.5334154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4693246718 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.983136 -0.182874 -0.000386 0.000131 Ang= -21.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.729295658 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021746 0.000028694 0.000093367 2 6 0.000115078 0.000019791 -0.000168849 3 6 -0.000069370 -0.000009545 0.000038053 4 6 0.000187576 0.000067336 -0.000125176 5 6 -0.000091397 -0.000017811 -0.000081749 6 1 0.000005578 0.000003064 0.000030042 7 1 0.000032430 -0.000008819 0.000028346 8 1 0.000001281 -0.000005627 0.000018659 9 1 -0.000016627 -0.000012309 0.000015017 10 1 -0.000044890 -0.000029309 0.000022423 11 6 -0.000025003 0.000122629 0.000057333 12 1 0.000007087 -0.000025860 0.000029320 13 1 0.000027926 -0.000038598 -0.000036647 14 1 -0.000020141 -0.000060518 -0.000033417 15 8 -0.000076890 -0.000027356 0.000114238 16 1 0.000087740 -0.000020583 -0.000037209 17 1 -0.000021215 0.000082044 -0.000038269 18 1 -0.000030928 -0.000025095 0.000066177 19 1 -0.000046855 0.000002203 0.000049639 20 1 -0.000008249 -0.000006992 -0.000030512 21 1 -0.000014457 -0.000025162 -0.000002862 22 1 -0.000020420 -0.000012177 -0.000007925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187576 RMS 0.000057325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091180 RMS 0.000027893 Search for a local minimum. Step number 9 out of a maximum of 121 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 4 5 6 7 8 9 DE= -4.37D-06 DEPred=-5.39D-06 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 2.2522D+00 1.4050D-01 Trust test= 8.11D-01 RLast= 4.68D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00237 0.00239 0.00248 0.00301 Eigenvalues --- 0.00399 0.01349 0.02977 0.03336 0.03741 Eigenvalues --- 0.04559 0.04816 0.05040 0.05116 0.05248 Eigenvalues --- 0.05588 0.05615 0.05845 0.06520 0.07028 Eigenvalues --- 0.07625 0.09238 0.09381 0.12824 0.13150 Eigenvalues --- 0.15179 0.15784 0.15872 0.15924 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16118 0.16155 Eigenvalues --- 0.16242 0.16493 0.16778 0.22482 0.25019 Eigenvalues --- 0.28524 0.28648 0.28696 0.29062 0.33996 Eigenvalues --- 0.34732 0.34786 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34847 0.34859 Eigenvalues --- 0.34931 0.35019 0.38210 0.39920 0.51143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.18071936D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79548 -0.38186 -0.41116 -0.08084 0.07839 Iteration 1 RMS(Cart)= 0.00523774 RMS(Int)= 0.00004981 Iteration 2 RMS(Cart)= 0.00005074 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89278 -0.00005 -0.00001 -0.00003 -0.00004 2.89274 R2 2.05985 0.00002 0.00012 -0.00005 0.00007 2.05992 R3 2.06982 -0.00002 -0.00031 0.00004 -0.00026 2.06955 R4 2.05913 0.00000 -0.00010 0.00006 -0.00004 2.05909 R5 2.86676 -0.00001 -0.00003 -0.00025 -0.00029 2.86648 R6 2.06692 0.00002 0.00000 0.00008 0.00008 2.06701 R7 2.07187 0.00004 -0.00007 0.00020 0.00012 2.07200 R8 2.86280 -0.00009 -0.00045 -0.00043 -0.00088 2.86192 R9 2.83833 -0.00001 -0.00105 0.00039 -0.00066 2.83767 R10 3.27356 0.00001 0.00923 -0.00175 0.00748 3.28104 R11 2.89121 -0.00005 0.00021 -0.00020 0.00000 2.89121 R12 2.07024 0.00000 -0.00079 0.00044 -0.00036 2.06988 R13 2.07231 0.00006 0.00015 0.00013 0.00028 2.07258 R14 2.05983 0.00003 0.00008 0.00004 0.00012 2.05995 R15 2.05951 0.00002 -0.00027 0.00023 -0.00004 2.05947 R16 2.06223 -0.00001 -0.00031 0.00015 -0.00016 2.06208 R17 2.05502 0.00001 0.00009 -0.00001 0.00008 2.05510 R18 2.06815 0.00001 -0.00007 0.00012 0.00005 2.06820 R19 2.05855 0.00004 0.00019 -0.00002 0.00017 2.05872 R20 1.83913 0.00003 -0.00087 0.00064 -0.00023 1.83890 R21 1.83886 0.00006 -0.00082 0.00072 -0.00010 1.83876 A1 1.90614 0.00003 -0.00061 0.00053 -0.00008 1.90607 A2 1.97193 0.00002 -0.00144 0.00091 -0.00052 1.97141 A3 1.96678 0.00000 0.00062 -0.00053 0.00009 1.96688 A4 1.84924 -0.00002 0.00050 -0.00014 0.00036 1.84959 A5 1.87254 -0.00003 -0.00016 -0.00013 -0.00028 1.87226 A6 1.89102 -0.00001 0.00112 -0.00067 0.00046 1.89148 A7 2.05951 0.00006 0.00070 0.00021 0.00090 2.06041 A8 1.92855 0.00002 -0.00047 0.00071 0.00023 1.92879 A9 1.90109 -0.00001 0.00056 -0.00033 0.00023 1.90132 A10 1.90255 -0.00004 -0.00017 0.00002 -0.00016 1.90239 A11 1.81980 -0.00001 -0.00003 -0.00046 -0.00048 1.81932 A12 1.83684 -0.00003 -0.00071 -0.00027 -0.00098 1.83586 A13 1.98524 0.00001 0.00037 0.00019 0.00059 1.98583 A14 2.03912 0.00001 0.00067 0.00030 0.00100 2.04013 A15 1.82351 0.00001 -0.00152 0.00074 -0.00078 1.82273 A16 2.03639 -0.00003 0.00050 -0.00024 0.00029 2.03668 A17 1.76783 -0.00002 0.00001 -0.00105 -0.00104 1.76679 A18 1.75312 0.00001 -0.00086 -0.00009 -0.00096 1.75216 A19 2.05825 0.00004 0.00236 -0.00122 0.00114 2.05940 A20 1.89763 -0.00001 0.00041 0.00007 0.00048 1.89810 A21 1.81990 -0.00002 -0.00241 0.00100 -0.00140 1.81850 A22 1.93400 -0.00001 -0.00161 0.00100 -0.00062 1.93338 A23 1.91226 -0.00001 -0.00100 0.00053 -0.00046 1.91180 A24 1.82465 -0.00000 0.00226 -0.00146 0.00080 1.82545 A25 1.90530 -0.00000 -0.00201 0.00114 -0.00088 1.90442 A26 1.95633 0.00005 0.00195 -0.00090 0.00105 1.95738 A27 1.95971 0.00001 -0.00037 0.00013 -0.00024 1.95947 A28 1.87195 -0.00003 -0.00035 0.00006 -0.00028 1.87167 A29 1.87738 -0.00001 0.00005 -0.00005 -0.00001 1.87737 A30 1.88953 -0.00002 0.00067 -0.00036 0.00032 1.88984 A31 1.95613 -0.00000 0.00091 -0.00040 0.00051 1.95664 A32 1.86992 0.00007 -0.00075 0.00038 -0.00037 1.86955 A33 1.96711 0.00004 0.00062 0.00011 0.00073 1.96783 A34 1.88374 -0.00004 0.00024 -0.00056 -0.00031 1.88343 A35 1.91104 0.00000 -0.00078 0.00082 0.00003 1.91107 A36 1.87166 -0.00007 -0.00030 -0.00040 -0.00070 1.87096 A37 1.93732 0.00004 -0.00187 0.00129 -0.00058 1.93674 A38 1.94704 0.00008 -0.00077 0.00094 0.00017 1.94721 A39 1.88117 -0.00003 -0.00131 0.00077 -0.00052 1.88064 D1 3.12928 0.00000 0.00023 -0.00017 0.00005 3.12933 D2 -0.94882 0.00001 0.00013 0.00069 0.00082 -0.94801 D3 1.06083 -0.00002 -0.00066 0.00056 -0.00010 1.06073 D4 -1.10062 0.00001 -0.00045 0.00057 0.00012 -1.10050 D5 1.10446 0.00001 -0.00054 0.00142 0.00089 1.10535 D6 3.11411 -0.00001 -0.00133 0.00129 -0.00003 3.11408 D7 1.05005 0.00001 0.00043 -0.00003 0.00040 1.05045 D8 -3.02806 0.00002 0.00034 0.00083 0.00117 -3.02689 D9 -1.01840 -0.00000 -0.00045 0.00070 0.00025 -1.01816 D10 2.98103 0.00001 0.00144 0.00023 0.00167 2.98270 D11 -0.84907 -0.00000 0.00381 0.00047 0.00428 -0.84479 D12 1.06917 0.00002 0.00211 0.00097 0.00308 1.07225 D13 0.76342 -0.00003 0.00168 -0.00095 0.00074 0.76415 D14 -3.06668 -0.00004 0.00406 -0.00071 0.00334 -3.06333 D15 -1.14844 -0.00002 0.00236 -0.00021 0.00215 -1.14630 D16 -1.19127 0.00003 0.00257 -0.00043 0.00215 -1.18912 D17 1.26182 0.00001 0.00495 -0.00019 0.00475 1.26658 D18 -3.10313 0.00003 0.00325 0.00031 0.00356 -3.09957 D19 -3.08567 -0.00002 0.00567 -0.00362 0.00204 -3.08363 D20 -0.86600 0.00000 0.00573 -0.00317 0.00256 -0.86344 D21 1.07290 -0.00001 0.00735 -0.00434 0.00301 1.07591 D22 0.74329 -0.00002 0.00323 -0.00408 -0.00085 0.74243 D23 2.96296 0.00000 0.00330 -0.00363 -0.00034 2.96262 D24 -1.38133 -0.00001 0.00491 -0.00480 0.00012 -1.38121 D25 -1.13978 -0.00001 0.00406 -0.00327 0.00079 -1.13899 D26 1.07989 0.00001 0.00412 -0.00282 0.00130 1.08120 D27 3.01879 -0.00000 0.00574 -0.00398 0.00176 3.02055 D28 2.98830 0.00002 -0.00153 -0.00001 -0.00153 2.98677 D29 -1.23170 0.00001 -0.00118 -0.00068 -0.00185 -1.23355 D30 0.82298 -0.00001 -0.00168 -0.00086 -0.00253 0.82045 D31 -0.86203 0.00002 0.00087 0.00041 0.00128 -0.86074 D32 1.20117 0.00001 0.00123 -0.00026 0.00096 1.20213 D33 -3.02735 -0.00001 0.00073 -0.00044 0.00028 -3.02707 D34 1.02966 -0.00001 0.00056 -0.00096 -0.00040 1.02926 D35 3.09285 -0.00001 0.00091 -0.00163 -0.00072 3.09213 D36 -1.13566 -0.00003 0.00041 -0.00182 -0.00141 -1.13707 D37 -0.94111 -0.00006 -0.01686 -0.00460 -0.02145 -0.96256 D38 1.15721 -0.00002 -0.02027 -0.00212 -0.02239 1.13482 D39 -3.00760 -0.00007 -0.01674 -0.00465 -0.02139 -3.02899 D40 -0.90928 -0.00003 -0.02015 -0.00217 -0.02233 -0.93161 D41 1.17850 -0.00004 -0.01702 -0.00402 -0.02104 1.15746 D42 -3.00637 -0.00000 -0.02043 -0.00154 -0.02198 -3.02835 D43 3.09118 0.00001 0.00676 -0.00297 0.00379 3.09497 D44 -1.12060 0.00000 0.00622 -0.00271 0.00351 -1.11708 D45 1.01091 0.00002 0.00828 -0.00374 0.00453 1.01544 D46 0.88906 -0.00001 0.00566 -0.00295 0.00271 0.89178 D47 2.96047 -0.00002 0.00512 -0.00269 0.00244 2.96291 D48 -1.19121 -0.00000 0.00718 -0.00372 0.00345 -1.18775 D49 -1.11539 0.00000 0.00442 -0.00206 0.00236 -1.11303 D50 0.95602 -0.00000 0.00388 -0.00179 0.00208 0.95811 D51 3.08753 0.00001 0.00593 -0.00283 0.00310 3.09063 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.032938 0.001800 NO RMS Displacement 0.005239 0.001200 NO Predicted change in Energy=-2.999602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146337 -0.000884 -0.021937 2 6 0 0.017031 -0.039864 1.499595 3 6 0 1.419218 -0.169824 2.063413 4 6 0 1.493900 0.019298 3.564164 5 6 0 2.873602 -0.014730 4.224510 6 1 0 2.763880 0.182428 5.290980 7 1 0 3.353501 -0.987996 4.123687 8 1 0 3.545807 0.742182 3.817134 9 1 0 0.958210 0.936808 3.830558 10 1 0 0.873741 -0.789973 3.968363 11 6 0 2.291600 -1.240670 1.474231 12 1 0 3.319919 -1.167349 1.820448 13 1 0 1.891430 -2.202681 1.809197 14 1 0 2.274213 -1.246253 0.384955 15 8 0 2.244781 1.250722 1.502105 16 1 0 2.191118 1.324693 0.533304 17 1 0 1.862741 2.060459 1.883099 18 1 0 -0.473336 0.822719 1.959936 19 1 0 -0.513708 -0.915322 1.892150 20 1 0 -1.205297 0.081636 -0.266956 21 1 0 0.337864 0.867359 -0.481369 22 1 0 0.229080 -0.900802 -0.508235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530774 0.000000 3 C 2.613081 1.516875 0.000000 4 C 3.943464 2.539112 1.514463 0.000000 5 C 5.210810 3.947884 2.609526 1.529965 0.000000 6 H 6.060533 4.687131 3.514170 2.149733 1.090078 7 H 5.514477 4.349350 2.942037 2.187652 1.089823 8 H 5.377969 4.293582 2.903390 2.190177 1.091205 9 H 4.115946 2.696868 2.135407 1.095333 2.174707 10 H 4.193533 2.718719 2.076286 1.096764 2.160105 11 C 3.117552 2.572205 1.501631 2.567423 3.066869 12 H 4.095114 3.504745 2.160266 2.789806 2.703191 13 H 3.514748 2.878714 2.102407 2.859218 3.403752 14 H 2.752375 2.791534 2.169547 3.509683 4.076530 15 O 3.099463 2.574585 1.736252 2.516409 3.067290 16 H 2.743929 2.742697 2.273905 3.372875 3.985579 17 H 3.451767 2.822247 2.281093 2.669899 3.287925 18 H 2.170961 1.093812 2.139536 2.662528 4.126937 19 H 2.152879 1.096453 2.078774 2.774821 4.210087 20 H 1.090064 2.151639 3.518797 4.686901 6.067947 21 H 1.095160 2.202318 2.953133 4.292082 5.417873 22 H 1.089622 2.194894 2.926454 4.362429 5.493405 6 7 8 9 10 6 H 0.000000 7 H 1.755026 0.000000 8 H 1.759817 1.767617 0.000000 9 H 2.441796 3.086780 2.594940 0.000000 10 H 2.503498 2.492498 3.083878 1.734329 0.000000 11 C 4.100710 2.865500 3.315709 3.474422 2.904160 12 H 3.765059 2.310455 2.772019 3.747757 3.277154 13 H 4.309608 2.994992 3.929503 3.848790 2.773703 14 H 5.133224 3.899958 4.165415 4.286000 3.874316 15 O 3.970679 3.621299 2.703820 2.678712 3.482328 16 H 4.926288 4.426117 3.599728 3.541525 4.243456 17 H 3.994084 4.066408 2.882890 2.423502 3.667616 18 H 4.688859 4.754491 4.428226 2.358297 2.906746 19 H 4.847647 4.465461 4.788793 3.058488 2.500277 20 H 6.830460 6.419073 6.299929 4.711868 4.797920 21 H 6.298786 5.808868 5.365044 4.356875 4.778497 22 H 6.421020 5.587871 5.692881 4.767973 4.524136 11 12 13 14 15 11 C 0.000000 12 H 1.087512 0.000000 13 H 1.094442 1.764262 0.000000 14 H 1.089429 1.777743 1.757766 0.000000 15 O 2.491987 2.665395 3.484989 2.735648 0.000000 16 H 2.734324 3.023443 3.762988 2.576563 0.973102 17 H 3.353884 3.542038 4.263876 3.653503 0.973029 18 H 3.484014 4.285862 3.842900 3.782887 2.789437 19 H 2.854866 3.842571 2.729260 3.186480 3.528901 20 H 4.124139 5.137587 4.372440 3.780908 4.049615 21 H 3.476384 4.281478 4.133450 2.994549 2.778034 22 H 2.880915 3.879059 3.135089 2.258249 3.568413 16 17 18 19 20 16 H 0.000000 17 H 1.571982 0.000000 18 H 3.063751 2.644837 0.000000 19 H 3.765662 3.808262 1.739831 0.000000 20 H 3.704219 4.236902 2.458459 2.476684 0.000000 21 H 2.161774 3.056051 2.572938 3.088158 1.744901 22 H 3.144395 4.142028 3.091243 2.512726 1.755232 21 22 21 H 0.000000 22 H 1.771708 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.599389 -0.152990 -0.023049 2 6 0 1.260960 -0.877825 -0.185807 3 6 0 -0.007900 -0.116103 0.146887 4 6 0 -1.277022 -0.840127 -0.251506 5 6 0 -2.611338 -0.124735 -0.031040 6 1 0 -3.419156 -0.751569 -0.408899 7 1 0 -2.810524 0.057102 1.024884 8 1 0 -2.660941 0.829519 -0.557983 9 1 0 -1.181422 -1.172396 -1.290839 10 1 0 -1.255070 -1.765114 0.337399 11 6 0 -0.034202 0.621367 1.454687 12 1 0 -0.908799 1.261194 1.546237 13 1 0 -0.083109 -0.131118 2.247894 14 1 0 0.866492 1.210259 1.624431 15 8 0 -0.016219 1.217489 -0.964882 16 1 0 0.807282 1.731608 -0.898140 17 1 0 -0.103368 0.915048 -1.885599 18 1 0 1.171573 -1.296132 -1.192512 19 1 0 1.240595 -1.742912 0.487558 20 1 0 3.409737 -0.832587 -0.287100 21 1 0 2.701186 0.710524 -0.688898 22 1 0 2.775957 0.179140 0.999590 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9395598 1.5528335 1.5323459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3687676034 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969438 -0.245336 0.000017 -0.000079 Ang= -28.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.729304482 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003106 0.000072570 0.000121161 2 6 0.000106406 -0.000004880 -0.000115216 3 6 0.000005819 0.000224702 -0.000048872 4 6 0.000219265 -0.000095881 -0.000058271 5 6 -0.000109393 0.000030475 -0.000025826 6 1 0.000040220 0.000004966 0.000003856 7 1 -0.000011256 -0.000044711 -0.000017941 8 1 0.000001746 0.000003748 -0.000023346 9 1 -0.000097173 0.000006216 0.000023251 10 1 -0.000067163 0.000043856 0.000066467 11 6 0.000050034 0.000044474 -0.000087579 12 1 -0.000019782 -0.000009727 0.000065665 13 1 0.000024079 -0.000056298 -0.000012468 14 1 -0.000060760 -0.000015654 0.000006554 15 8 -0.000169610 -0.000199162 0.000115201 16 1 0.000109491 0.000044775 -0.000051377 17 1 -0.000003448 0.000085351 -0.000010703 18 1 -0.000014641 -0.000014590 0.000047457 19 1 -0.000032481 -0.000033905 0.000027274 20 1 0.000005086 -0.000016154 -0.000007611 21 1 0.000003499 -0.000045594 -0.000010780 22 1 0.000016957 -0.000024577 -0.000006897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224702 RMS 0.000071452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160659 RMS 0.000042649 Search for a local minimum. Step number 10 out of a maximum of 121 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 4 5 6 7 8 9 10 DE= -8.82D-06 DEPred=-3.00D-06 R= 2.94D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 2.2522D+00 1.6817D-01 Trust test= 2.94D+00 RLast= 5.61D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00238 0.00239 0.00249 0.00303 Eigenvalues --- 0.00393 0.01302 0.02988 0.03308 0.03752 Eigenvalues --- 0.04633 0.04785 0.05045 0.05115 0.05325 Eigenvalues --- 0.05591 0.05652 0.05861 0.06633 0.07043 Eigenvalues --- 0.07656 0.09248 0.09326 0.12861 0.13311 Eigenvalues --- 0.15287 0.15759 0.15832 0.15919 0.16000 Eigenvalues --- 0.16000 0.16015 0.16037 0.16099 0.16219 Eigenvalues --- 0.16376 0.16625 0.17362 0.23250 0.25513 Eigenvalues --- 0.28521 0.28653 0.28888 0.29216 0.34252 Eigenvalues --- 0.34737 0.34765 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34829 0.34835 0.34858 Eigenvalues --- 0.34985 0.35356 0.39830 0.40509 0.51938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-4.26052339D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05811 -0.76982 -0.42696 0.04532 0.06860 RFO-DIIS coefs: 0.02474 Iteration 1 RMS(Cart)= 0.00611164 RMS(Int)= 0.00007836 Iteration 2 RMS(Cart)= 0.00008049 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89274 -0.00010 -0.00052 0.00008 -0.00044 2.89230 R2 2.05992 -0.00000 0.00022 -0.00017 0.00005 2.05998 R3 2.06955 -0.00003 -0.00023 -0.00006 -0.00029 2.06926 R4 2.05909 0.00003 -0.00003 0.00009 0.00005 2.05914 R5 2.86648 -0.00011 0.00011 -0.00035 -0.00024 2.86624 R6 2.06701 0.00002 0.00025 -0.00006 0.00019 2.06719 R7 2.07200 0.00005 0.00011 0.00004 0.00015 2.07215 R8 2.86192 -0.00004 -0.00079 0.00044 -0.00034 2.86158 R9 2.83767 0.00003 -0.00033 0.00034 0.00001 2.83768 R10 3.28104 -0.00010 0.00058 0.00078 0.00136 3.28240 R11 2.89121 -0.00010 -0.00061 0.00021 -0.00040 2.89081 R12 2.06988 0.00006 -0.00033 0.00026 -0.00007 2.06981 R13 2.07258 0.00003 0.00041 -0.00021 0.00020 2.07279 R14 2.05995 0.00000 0.00028 -0.00019 0.00009 2.06004 R15 2.05947 0.00004 -0.00005 0.00008 0.00003 2.05950 R16 2.06208 0.00001 -0.00010 0.00003 -0.00007 2.06201 R17 2.05510 0.00000 0.00015 -0.00008 0.00007 2.05517 R18 2.06820 0.00004 -0.00005 0.00012 0.00006 2.06826 R19 2.05872 -0.00001 0.00040 -0.00025 0.00015 2.05887 R20 1.83890 0.00005 0.00005 -0.00019 -0.00014 1.83876 R21 1.83876 0.00007 0.00019 -0.00021 -0.00002 1.83874 A1 1.90607 0.00001 0.00026 -0.00014 0.00012 1.90619 A2 1.97141 0.00004 -0.00021 0.00011 -0.00010 1.97131 A3 1.96688 -0.00003 0.00019 -0.00035 -0.00016 1.96671 A4 1.84959 -0.00000 -0.00011 0.00051 0.00040 1.85000 A5 1.87226 -0.00000 -0.00059 0.00019 -0.00041 1.87185 A6 1.89148 -0.00002 0.00041 -0.00025 0.00016 1.89164 A7 2.06041 -0.00004 0.00071 -0.00027 0.00044 2.06085 A8 1.92879 0.00005 0.00051 0.00002 0.00054 1.92932 A9 1.90132 0.00000 0.00031 -0.00010 0.00021 1.90152 A10 1.90239 -0.00000 -0.00009 -0.00008 -0.00017 1.90222 A11 1.81932 0.00002 -0.00002 -0.00013 -0.00015 1.81916 A12 1.83586 -0.00002 -0.00177 0.00067 -0.00110 1.83476 A13 1.98583 0.00003 0.00048 -0.00004 0.00046 1.98629 A14 2.04013 -0.00004 0.00041 -0.00034 0.00009 2.04022 A15 1.82273 0.00004 -0.00003 0.00035 0.00031 1.82303 A16 2.03668 0.00000 -0.00012 0.00008 -0.00002 2.03667 A17 1.76679 -0.00004 -0.00078 0.00001 -0.00078 1.76601 A18 1.75216 0.00001 -0.00042 0.00009 -0.00034 1.75182 A19 2.05940 -0.00016 0.00156 -0.00115 0.00041 2.05981 A20 1.89810 0.00002 0.00033 -0.00029 0.00004 1.89814 A21 1.81850 0.00009 -0.00123 0.00122 -0.00001 1.81849 A22 1.93338 0.00009 -0.00100 0.00058 -0.00042 1.93296 A23 1.91180 0.00003 -0.00027 0.00039 0.00013 1.91193 A24 1.82545 -0.00007 0.00051 -0.00070 -0.00019 1.82526 A25 1.90442 0.00007 -0.00105 0.00101 -0.00004 1.90438 A26 1.95738 -0.00006 0.00140 -0.00098 0.00042 1.95780 A27 1.95947 -0.00002 0.00019 -0.00060 -0.00041 1.95906 A28 1.87167 -0.00000 -0.00054 0.00033 -0.00021 1.87146 A29 1.87737 -0.00001 -0.00033 0.00029 -0.00003 1.87733 A30 1.88984 0.00002 0.00024 0.00003 0.00027 1.89011 A31 1.95664 -0.00004 0.00067 -0.00044 0.00023 1.95688 A32 1.86955 0.00007 0.00036 -0.00018 0.00018 1.86973 A33 1.96783 -0.00003 0.00071 -0.00035 0.00036 1.96819 A34 1.88343 -0.00003 -0.00036 -0.00013 -0.00049 1.88293 A35 1.91107 0.00006 -0.00016 0.00064 0.00048 1.91155 A36 1.87096 -0.00003 -0.00135 0.00049 -0.00087 1.87010 A37 1.93674 0.00014 0.00010 0.00118 0.00130 1.93804 A38 1.94721 0.00006 0.00118 0.00004 0.00124 1.94845 A39 1.88064 -0.00006 0.00038 -0.00035 0.00006 1.88070 D1 3.12933 -0.00001 0.00176 -0.00052 0.00125 3.13058 D2 -0.94801 -0.00001 0.00273 -0.00084 0.00189 -0.94612 D3 1.06073 -0.00001 0.00106 -0.00008 0.00098 1.06171 D4 -1.10050 0.00001 0.00167 0.00009 0.00177 -1.09873 D5 1.10535 0.00002 0.00263 -0.00023 0.00241 1.10776 D6 3.11408 0.00002 0.00097 0.00053 0.00150 3.11558 D7 1.05045 -0.00000 0.00221 -0.00043 0.00178 1.05223 D8 -3.02689 0.00000 0.00317 -0.00076 0.00242 -3.02447 D9 -1.01816 0.00000 0.00151 0.00000 0.00151 -1.01664 D10 2.98270 0.00002 0.00296 0.00041 0.00337 2.98607 D11 -0.84479 0.00001 0.00404 0.00006 0.00409 -0.84070 D12 1.07225 0.00003 0.00369 0.00023 0.00392 1.07617 D13 0.76415 -0.00001 0.00173 0.00068 0.00241 0.76656 D14 -3.06333 -0.00002 0.00281 0.00033 0.00313 -3.06021 D15 -1.14630 -0.00000 0.00246 0.00050 0.00296 -1.14334 D16 -1.18912 0.00000 0.00378 0.00001 0.00380 -1.18532 D17 1.26658 -0.00000 0.00486 -0.00034 0.00451 1.27109 D18 -3.09957 0.00001 0.00451 -0.00017 0.00434 -3.09523 D19 -3.08363 -0.00003 0.00122 -0.00113 0.00008 -3.08355 D20 -0.86344 -0.00001 0.00141 -0.00154 -0.00013 -0.86357 D21 1.07591 -0.00004 0.00155 -0.00188 -0.00033 1.07558 D22 0.74243 -0.00001 -0.00007 -0.00060 -0.00068 0.74176 D23 2.96262 0.00001 0.00012 -0.00101 -0.00089 2.96173 D24 -1.38121 -0.00002 0.00025 -0.00135 -0.00109 -1.38230 D25 -1.13899 0.00001 0.00093 -0.00074 0.00019 -1.13880 D26 1.08120 0.00002 0.00113 -0.00115 -0.00002 1.08118 D27 3.02055 -0.00000 0.00126 -0.00149 -0.00023 3.02032 D28 2.98677 0.00003 -0.00155 0.00182 0.00028 2.98705 D29 -1.23355 0.00001 -0.00138 0.00130 -0.00008 -1.23363 D30 0.82045 -0.00000 -0.00241 0.00158 -0.00082 0.81962 D31 -0.86074 0.00003 -0.00019 0.00140 0.00121 -0.85954 D32 1.20213 0.00001 -0.00002 0.00087 0.00085 1.20297 D33 -3.02707 0.00000 -0.00105 0.00116 0.00011 -3.02696 D34 1.02926 -0.00001 -0.00140 0.00149 0.00008 1.02934 D35 3.09213 -0.00003 -0.00124 0.00096 -0.00027 3.09185 D36 -1.13707 -0.00004 -0.00226 0.00125 -0.00101 -1.13808 D37 -0.96256 -0.00004 -0.02731 -0.00080 -0.02810 -0.99066 D38 1.13482 0.00003 -0.02588 -0.00042 -0.02630 1.10852 D39 -3.02899 -0.00007 -0.02753 -0.00088 -0.02841 -3.05740 D40 -0.93161 -0.00001 -0.02610 -0.00050 -0.02661 -0.95822 D41 1.15746 -0.00006 -0.02703 -0.00101 -0.02803 1.12943 D42 -3.02835 0.00000 -0.02559 -0.00062 -0.02622 -3.05457 D43 3.09497 -0.00002 0.00158 -0.00267 -0.00109 3.09388 D44 -1.11708 -0.00001 0.00109 -0.00221 -0.00113 -1.11821 D45 1.01544 -0.00004 0.00257 -0.00334 -0.00077 1.01467 D46 0.89178 -0.00000 0.00071 -0.00182 -0.00111 0.89067 D47 2.96291 0.00001 0.00022 -0.00136 -0.00114 2.96177 D48 -1.18775 -0.00002 0.00170 -0.00248 -0.00078 -1.18854 D49 -1.11303 0.00001 0.00082 -0.00153 -0.00071 -1.11374 D50 0.95811 0.00002 0.00032 -0.00107 -0.00075 0.95736 D51 3.09063 -0.00000 0.00181 -0.00220 -0.00039 3.09024 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.041743 0.001800 NO RMS Displacement 0.006114 0.001200 NO Predicted change in Energy=-1.900944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147661 -0.001928 -0.020818 2 6 0 0.016636 -0.038602 1.500436 3 6 0 1.418713 -0.168824 2.064125 4 6 0 1.493888 0.017982 3.564959 5 6 0 2.873400 -0.016385 4.225191 6 1 0 2.763631 0.180218 5.291808 7 1 0 3.353658 -0.989467 4.124108 8 1 0 3.545154 0.741072 3.818180 9 1 0 0.958125 0.934926 3.832988 10 1 0 0.873811 -0.791995 3.968160 11 6 0 2.291999 -1.237789 1.472856 12 1 0 3.320232 -1.164814 1.819521 13 1 0 1.892646 -2.200918 1.805687 14 1 0 2.274447 -1.241912 0.383498 15 8 0 2.244273 1.253758 1.505759 16 1 0 2.213207 1.317459 0.535315 17 1 0 1.847773 2.064594 1.869208 18 1 0 -0.473138 0.824679 1.960336 19 1 0 -0.514791 -0.912838 1.895007 20 1 0 -1.206611 0.082380 -0.265399 21 1 0 0.338444 0.864140 -0.481975 22 1 0 0.225122 -0.903783 -0.505615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530541 0.000000 3 C 2.613115 1.516747 0.000000 4 C 3.943714 2.539238 1.514282 0.000000 5 C 5.211105 3.947895 2.609513 1.529752 0.000000 6 H 6.060759 4.687042 3.514054 2.149553 1.090125 7 H 5.514969 4.350116 2.942958 2.187772 1.089841 8 H 5.378367 4.293048 2.902821 2.189674 1.091170 9 H 4.117315 2.697213 2.135248 1.095294 2.174188 10 H 4.192799 2.718825 2.076202 1.096872 2.160091 11 C 3.116145 2.572175 1.501637 2.567262 3.066790 12 H 4.094562 3.504842 2.160464 2.789462 2.702924 13 H 3.512055 2.878923 2.102572 2.859643 3.404124 14 H 2.750935 2.791634 2.169863 3.509744 4.076674 15 O 3.102988 2.575382 1.736969 2.516054 3.066655 16 H 2.761116 2.755955 2.275416 3.374138 3.978716 17 H 3.438672 2.812914 2.282595 2.681311 3.306515 18 H 2.171218 1.093911 2.139374 2.663600 4.127502 19 H 2.152888 1.096535 2.078605 2.773077 4.208708 20 H 1.090093 2.151545 3.518822 4.687055 6.068084 21 H 1.095006 2.201922 2.952392 4.292867 5.418370 22 H 1.089651 2.194595 2.927180 4.362223 5.493758 6 7 8 9 10 6 H 0.000000 7 H 1.754941 0.000000 8 H 1.759805 1.767774 0.000000 9 H 2.440818 3.086522 2.594324 0.000000 10 H 2.503730 2.492581 3.083644 1.734254 0.000000 11 C 4.100923 2.866692 3.314638 3.474210 2.904571 12 H 3.765062 2.311491 2.770853 3.747334 3.277289 13 H 4.310622 2.996206 3.928894 3.849259 2.774776 14 H 5.133543 3.901358 4.164608 4.286060 3.874792 15 O 3.969431 3.621953 2.702300 2.678027 3.482341 16 H 4.921434 4.416104 3.589360 3.549114 4.245964 17 H 4.012962 4.084061 2.903671 2.433938 3.676181 18 H 4.689425 4.755776 4.427780 2.359553 2.908481 19 H 4.845728 4.465385 4.787187 3.056057 2.498156 20 H 6.830443 6.419711 6.299901 4.712717 4.797469 21 H 6.299670 5.808905 5.365581 4.359807 4.778400 22 H 6.420996 5.588328 5.694151 4.768817 4.521942 11 12 13 14 15 11 C 0.000000 12 H 1.087550 0.000000 13 H 1.094476 1.764002 0.000000 14 H 1.089508 1.778137 1.757295 0.000000 15 O 2.492221 2.665638 3.485453 2.736558 0.000000 16 H 2.722954 3.006055 3.754408 2.564601 0.973029 17 H 3.355617 3.549603 4.266220 3.649982 0.973017 18 H 3.483876 4.285740 3.843837 3.782386 2.788382 19 H 2.856900 3.844034 2.731828 3.189483 3.529602 20 H 4.123669 5.137577 4.371297 3.780553 4.051880 21 H 3.472153 4.278387 4.128380 2.988747 2.781200 22 H 2.880605 3.879961 3.131343 2.259333 3.574574 16 17 18 19 20 16 H 0.000000 17 H 1.571949 0.000000 18 H 3.080579 2.632930 0.000000 19 H 3.776898 3.800983 1.739243 0.000000 20 H 3.723133 4.220779 2.458229 2.477181 0.000000 21 H 2.180622 3.040924 2.573928 3.087994 1.745065 22 H 3.157520 4.133284 3.091288 2.512079 1.755016 21 22 21 H 0.000000 22 H 1.771710 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.599677 -0.154248 -0.018963 2 6 0 1.261142 -0.880412 -0.172467 3 6 0 -0.007778 -0.113868 0.148120 4 6 0 -1.277032 -0.844620 -0.236646 5 6 0 -2.611345 -0.126286 -0.027493 6 1 0 -3.419052 -0.759465 -0.395007 7 1 0 -2.810764 0.072705 1.025308 8 1 0 -2.661090 0.819053 -0.570182 9 1 0 -1.182462 -1.194416 -1.270265 10 1 0 -1.254227 -1.759699 0.367704 11 6 0 -0.033291 0.646585 1.442715 12 1 0 -0.908364 1.287188 1.524198 13 1 0 -0.080917 -0.091673 2.249303 14 1 0 0.867413 1.238566 1.601830 15 8 0 -0.018569 1.200783 -0.987062 16 1 0 0.793082 1.732406 -0.913677 17 1 0 -0.082800 0.882329 -1.904244 18 1 0 1.172060 -1.313761 -1.172924 19 1 0 1.239594 -1.736085 0.512914 20 1 0 3.409870 -0.837567 -0.273848 21 1 0 2.701714 0.700560 -0.695668 22 1 0 2.776259 0.190694 0.999453 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9378305 1.5528212 1.5320549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3437608699 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999965 0.008307 -0.000036 -0.000119 Ang= 0.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.729309356 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051515 0.000076532 0.000020005 2 6 0.000042765 -0.000003187 0.000037355 3 6 0.000036671 0.000138869 -0.000090155 4 6 0.000058542 -0.000085364 0.000032738 5 6 -0.000014246 0.000041091 0.000015327 6 1 0.000034863 -0.000004854 -0.000022288 7 1 -0.000023401 -0.000053064 -0.000037521 8 1 -0.000002885 -0.000000324 -0.000023835 9 1 -0.000097878 0.000017149 -0.000005844 10 1 -0.000033253 0.000062020 0.000033449 11 6 0.000062787 -0.000026857 -0.000101209 12 1 -0.000021401 0.000006480 0.000060297 13 1 0.000010532 -0.000021859 0.000019074 14 1 -0.000055451 0.000024953 0.000024625 15 8 -0.000131523 -0.000193570 0.000041619 16 1 0.000087143 0.000063823 -0.000043752 17 1 -0.000009500 0.000073794 0.000016568 18 1 0.000020880 -0.000003303 0.000000678 19 1 0.000007307 -0.000041731 -0.000000942 20 1 0.000008637 -0.000021394 0.000018308 21 1 0.000036895 -0.000033182 0.000003297 22 1 0.000034032 -0.000016021 0.000002204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193570 RMS 0.000052954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223096 RMS 0.000042609 Search for a local minimum. Step number 11 out of a maximum of 121 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 4 5 6 7 8 9 10 11 DE= -4.87D-06 DEPred=-1.90D-06 R= 2.56D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 2.2522D+00 2.0447D-01 Trust test= 2.56D+00 RLast= 6.82D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00238 0.00240 0.00249 0.00296 Eigenvalues --- 0.00400 0.01292 0.03002 0.03272 0.03644 Eigenvalues --- 0.04641 0.04721 0.05041 0.05123 0.05363 Eigenvalues --- 0.05590 0.05662 0.05893 0.06624 0.07110 Eigenvalues --- 0.07515 0.09276 0.09337 0.12906 0.13351 Eigenvalues --- 0.15213 0.15712 0.15773 0.15922 0.16000 Eigenvalues --- 0.16000 0.16019 0.16065 0.16095 0.16205 Eigenvalues --- 0.16439 0.16608 0.17383 0.23231 0.26749 Eigenvalues --- 0.28540 0.28709 0.29039 0.29484 0.34332 Eigenvalues --- 0.34717 0.34771 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34819 0.34827 0.34840 0.34859 Eigenvalues --- 0.34989 0.35641 0.39868 0.41404 0.51752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.95373033D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62885 0.16121 -1.36070 0.34112 0.20574 RFO-DIIS coefs: 0.05020 -0.02642 Iteration 1 RMS(Cart)= 0.00540982 RMS(Int)= 0.00005803 Iteration 2 RMS(Cart)= 0.00005967 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89230 -0.00005 -0.00049 0.00010 -0.00039 2.89191 R2 2.05998 -0.00001 0.00005 -0.00006 -0.00001 2.05997 R3 2.06926 -0.00001 -0.00015 -0.00006 -0.00021 2.06905 R4 2.05914 0.00002 0.00007 0.00003 0.00010 2.05924 R5 2.86624 -0.00012 -0.00022 -0.00006 -0.00028 2.86596 R6 2.06719 -0.00001 0.00020 -0.00008 0.00013 2.06732 R7 2.07215 0.00003 0.00023 -0.00013 0.00010 2.07225 R8 2.86158 -0.00002 -0.00042 0.00053 0.00011 2.86169 R9 2.83768 0.00001 0.00029 0.00005 0.00034 2.83803 R10 3.28240 -0.00008 -0.00204 -0.00036 -0.00240 3.28000 R11 2.89081 -0.00003 -0.00052 0.00019 -0.00033 2.89049 R12 2.06981 0.00006 0.00021 -0.00005 0.00016 2.06997 R13 2.07279 -0.00002 0.00025 -0.00026 -0.00001 2.07278 R14 2.06004 -0.00003 0.00013 -0.00017 -0.00004 2.06000 R15 2.05950 0.00004 0.00016 -0.00005 0.00011 2.05961 R16 2.06201 0.00001 0.00004 -0.00006 -0.00002 2.06199 R17 2.05517 -0.00000 0.00006 -0.00002 0.00004 2.05521 R18 2.06826 0.00002 0.00009 -0.00006 0.00003 2.06829 R19 2.05887 -0.00002 0.00015 -0.00011 0.00003 2.05890 R20 1.83876 0.00005 0.00020 -0.00018 0.00002 1.83877 R21 1.83874 0.00007 0.00033 -0.00018 0.00015 1.83889 A1 1.90619 -0.00001 0.00045 -0.00024 0.00021 1.90640 A2 1.97131 0.00000 0.00052 -0.00056 -0.00004 1.97126 A3 1.96671 -0.00003 -0.00032 -0.00008 -0.00041 1.96631 A4 1.85000 0.00003 0.00005 0.00062 0.00067 1.85067 A5 1.87185 0.00002 -0.00047 0.00025 -0.00022 1.87163 A6 1.89164 -0.00001 -0.00026 0.00010 -0.00017 1.89148 A7 2.06085 -0.00005 0.00046 -0.00044 0.00003 2.06088 A8 1.92932 0.00003 0.00079 -0.00041 0.00038 1.92970 A9 1.90152 0.00001 0.00008 0.00008 0.00015 1.90168 A10 1.90222 0.00001 -0.00028 0.00011 -0.00017 1.90205 A11 1.81916 0.00001 -0.00013 0.00008 -0.00005 1.81912 A12 1.83476 0.00000 -0.00120 0.00077 -0.00042 1.83434 A13 1.98629 0.00001 0.00025 -0.00008 0.00017 1.98646 A14 2.04022 -0.00001 0.00009 -0.00031 -0.00022 2.04000 A15 1.82303 0.00002 0.00086 -0.00009 0.00078 1.82381 A16 2.03667 0.00000 -0.00040 0.00029 -0.00011 2.03655 A17 1.76601 -0.00002 -0.00082 0.00017 -0.00065 1.76536 A18 1.75182 0.00000 0.00004 0.00006 0.00010 1.75192 A19 2.05981 -0.00022 -0.00016 -0.00046 -0.00062 2.05919 A20 1.89814 0.00003 0.00003 -0.00031 -0.00028 1.89786 A21 1.81849 0.00010 0.00053 0.00019 0.00073 1.81921 A22 1.93296 0.00013 0.00027 0.00007 0.00034 1.93330 A23 1.91193 0.00004 0.00028 0.00021 0.00049 1.91242 A24 1.82526 -0.00007 -0.00107 0.00042 -0.00065 1.82461 A25 1.90438 0.00007 0.00052 0.00012 0.00064 1.90502 A26 1.95780 -0.00009 0.00000 -0.00042 -0.00042 1.95738 A27 1.95906 -0.00002 -0.00003 -0.00041 -0.00043 1.95863 A28 1.87146 0.00001 -0.00024 0.00020 -0.00005 1.87141 A29 1.87733 -0.00001 -0.00020 0.00027 0.00008 1.87741 A30 1.89011 0.00004 -0.00008 0.00029 0.00021 1.89032 A31 1.95688 -0.00005 -0.00004 -0.00007 -0.00012 1.95676 A32 1.86973 0.00002 0.00061 -0.00035 0.00025 1.86998 A33 1.96819 -0.00006 0.00036 -0.00053 -0.00017 1.96802 A34 1.88293 -0.00000 -0.00071 0.00029 -0.00042 1.88251 A35 1.91155 0.00007 0.00072 0.00005 0.00077 1.91233 A36 1.87010 0.00002 -0.00104 0.00068 -0.00037 1.86973 A37 1.93804 0.00015 0.00187 0.00066 0.00252 1.94057 A38 1.94845 0.00002 0.00173 -0.00026 0.00147 1.94991 A39 1.88070 -0.00005 0.00067 -0.00024 0.00042 1.88112 D1 3.13058 -0.00001 0.00201 -0.00053 0.00148 3.13206 D2 -0.94612 -0.00002 0.00276 -0.00114 0.00162 -0.94450 D3 1.06171 0.00000 0.00180 -0.00040 0.00140 1.06311 D4 -1.09873 0.00002 0.00270 -0.00026 0.00244 -1.09629 D5 1.10776 0.00001 0.00345 -0.00087 0.00257 1.11033 D6 3.11558 0.00004 0.00249 -0.00013 0.00236 3.11794 D7 1.05223 -0.00001 0.00250 -0.00063 0.00187 1.05409 D8 -3.02447 -0.00002 0.00324 -0.00124 0.00200 -3.02247 D9 -1.01664 0.00001 0.00229 -0.00050 0.00179 -1.01486 D10 2.98607 0.00000 0.00209 -0.00053 0.00156 2.98763 D11 -0.84070 -0.00000 0.00183 -0.00053 0.00131 -0.83939 D12 1.07617 0.00001 0.00247 -0.00065 0.00182 1.07799 D13 0.76656 -0.00000 0.00085 0.00032 0.00116 0.76773 D14 -3.06021 -0.00000 0.00059 0.00032 0.00091 -3.05930 D15 -1.14334 0.00001 0.00122 0.00020 0.00142 -1.14192 D16 -1.18532 -0.00001 0.00238 -0.00064 0.00174 -1.18359 D17 1.27109 -0.00001 0.00212 -0.00064 0.00148 1.27258 D18 -3.09523 0.00000 0.00275 -0.00076 0.00200 -3.09323 D19 -3.08355 -0.00003 -0.00319 -0.00011 -0.00330 -3.08685 D20 -0.86357 -0.00000 -0.00291 -0.00069 -0.00360 -0.86717 D21 1.07558 -0.00002 -0.00386 -0.00025 -0.00411 1.07147 D22 0.74176 -0.00002 -0.00313 0.00013 -0.00301 0.73875 D23 2.96173 0.00000 -0.00285 -0.00045 -0.00330 2.95843 D24 -1.38230 -0.00001 -0.00381 -0.00001 -0.00382 -1.38612 D25 -1.13880 -0.00001 -0.00254 -0.00015 -0.00270 -1.14150 D26 1.08118 0.00001 -0.00226 -0.00073 -0.00299 1.07818 D27 3.02032 -0.00001 -0.00322 -0.00029 -0.00351 3.01682 D28 2.98705 0.00002 0.00082 -0.00030 0.00052 2.98757 D29 -1.23363 0.00000 0.00031 -0.00021 0.00010 -1.23352 D30 0.81962 0.00000 -0.00038 0.00010 -0.00028 0.81934 D31 -0.85954 0.00002 0.00082 -0.00045 0.00037 -0.85917 D32 1.20297 0.00000 0.00031 -0.00036 -0.00005 1.20293 D33 -3.02696 0.00000 -0.00038 -0.00005 -0.00043 -3.02739 D34 1.02934 -0.00001 -0.00026 -0.00011 -0.00038 1.02896 D35 3.09185 -0.00002 -0.00078 -0.00002 -0.00079 3.09106 D36 -1.13808 -0.00002 -0.00147 0.00029 -0.00118 -1.13927 D37 -0.99066 -0.00003 -0.02435 -0.00004 -0.02439 -1.01506 D38 1.10852 0.00002 -0.02106 -0.00008 -0.02113 1.08739 D39 -3.05740 -0.00004 -0.02461 0.00000 -0.02460 -3.08201 D40 -0.95822 0.00001 -0.02131 -0.00003 -0.02134 -0.97956 D41 1.12943 -0.00004 -0.02391 -0.00039 -0.02430 1.10513 D42 -3.05457 0.00002 -0.02062 -0.00042 -0.02104 -3.07561 D43 3.09388 -0.00001 -0.00243 -0.00048 -0.00291 3.09096 D44 -1.11821 -0.00000 -0.00239 -0.00042 -0.00281 -1.12102 D45 1.01467 -0.00004 -0.00252 -0.00065 -0.00317 1.01150 D46 0.89067 0.00002 -0.00259 0.00029 -0.00230 0.88837 D47 2.96177 0.00003 -0.00255 0.00035 -0.00220 2.95957 D48 -1.18854 -0.00001 -0.00267 0.00012 -0.00255 -1.19109 D49 -1.11374 0.00000 -0.00161 -0.00038 -0.00199 -1.11573 D50 0.95736 0.00001 -0.00157 -0.00031 -0.00189 0.95547 D51 3.09024 -0.00002 -0.00170 -0.00055 -0.00224 3.08800 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.034409 0.001800 NO RMS Displacement 0.005412 0.001200 NO Predicted change in Energy=-1.247232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148549 -0.002638 -0.019782 2 6 0 0.016133 -0.038493 1.501243 3 6 0 1.418321 -0.167099 2.064625 4 6 0 1.493595 0.018276 3.565689 5 6 0 2.873191 -0.019213 4.225175 6 1 0 2.765296 0.179477 5.291574 7 1 0 3.350103 -0.994116 4.125173 8 1 0 3.546792 0.735446 3.816053 9 1 0 0.959546 0.936201 3.834127 10 1 0 0.871512 -0.790199 3.968801 11 6 0 2.292963 -1.234550 1.472163 12 1 0 3.321061 -1.160742 1.819116 13 1 0 1.895082 -2.198631 1.804052 14 1 0 2.274805 -1.237810 0.382794 15 8 0 2.242024 1.256090 1.509017 16 1 0 2.231416 1.311882 0.537639 17 1 0 1.833859 2.067696 1.857750 18 1 0 -0.474395 0.824359 1.961304 19 1 0 -0.514395 -0.913030 1.896506 20 1 0 -1.207469 0.082057 -0.264342 21 1 0 0.338639 0.862329 -0.481595 22 1 0 0.223428 -0.905335 -0.503746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530335 0.000000 3 C 2.612831 1.516598 0.000000 4 C 3.943689 2.539301 1.514339 0.000000 5 C 5.210648 3.947525 2.608925 1.529579 0.000000 6 H 6.060871 4.687431 3.513923 2.149857 1.090104 7 H 5.514005 4.348975 2.943059 2.187369 1.089900 8 H 5.377169 4.292188 2.900427 2.189208 1.091159 9 H 4.118484 2.698593 2.135154 1.095379 2.174344 10 H 4.191607 2.717641 2.076809 1.096867 2.160293 11 C 3.115203 2.572033 1.501820 2.567375 3.064765 12 H 4.094014 3.504717 2.160561 2.789307 2.700518 13 H 3.510725 2.878948 2.102932 2.859936 3.401235 14 H 2.749612 2.791217 2.169917 3.509823 4.075160 15 O 3.104265 2.574995 1.735700 2.514405 3.066314 16 H 2.775413 2.767585 2.276005 3.374446 3.972608 17 H 3.426565 2.804863 2.282494 2.689416 3.322665 18 H 2.171359 1.093978 2.139168 2.663984 4.128324 19 H 2.152863 1.096589 2.078477 2.772279 4.206822 20 H 1.090088 2.151517 3.518656 4.687105 6.067768 21 H 1.094893 2.201621 2.951046 4.292651 5.418002 22 H 1.089702 2.194167 2.927335 4.361958 5.492645 6 7 8 9 10 6 H 0.000000 7 H 1.754940 0.000000 8 H 1.759830 1.767944 0.000000 9 H 2.440802 3.086357 2.595086 0.000000 10 H 2.505278 2.491876 3.083512 1.733881 0.000000 11 C 4.100058 2.865976 3.308594 3.474052 2.907090 12 H 3.763380 2.312252 2.763013 3.746224 3.280052 13 H 4.309928 2.992582 3.922385 3.850144 2.778042 14 H 5.132777 3.901416 4.159201 4.285782 3.876729 15 O 3.967448 3.624299 2.701093 2.674550 3.480824 16 H 4.916022 4.409024 3.579175 3.553256 4.247465 17 H 4.027914 4.100597 2.923009 2.439421 3.681061 18 H 4.690647 4.755626 4.429216 2.361390 2.906598 19 H 4.845248 4.461825 4.784912 3.057211 2.496044 20 H 6.830853 6.418524 6.299170 4.714124 4.796091 21 H 6.299557 5.808409 5.364524 4.360784 4.777114 22 H 6.420564 5.586669 5.691887 4.769724 4.520724 11 12 13 14 15 11 C 0.000000 12 H 1.087571 0.000000 13 H 1.094491 1.763762 0.000000 14 H 1.089525 1.778654 1.757082 0.000000 15 O 2.491434 2.664875 3.484611 2.736602 0.000000 16 H 2.713198 2.990549 3.747083 2.554758 0.973037 17 H 3.356231 3.554726 4.267104 3.646409 0.973097 18 H 3.483768 4.285596 3.844168 3.781843 2.787452 19 H 2.857394 3.844226 2.732563 3.190054 3.528892 20 H 4.123339 5.137405 4.370997 3.779823 4.052426 21 H 3.468927 4.275620 4.125066 2.984375 2.782168 22 H 2.880204 3.880239 3.129372 2.259346 3.577388 16 17 18 19 20 16 H 0.000000 17 H 1.572259 0.000000 18 H 3.096113 2.623862 0.000000 19 H 3.786322 3.794803 1.739058 0.000000 20 H 3.739194 4.206627 2.458029 2.477865 0.000000 21 H 2.196256 3.026735 2.574921 3.087868 1.745415 22 H 3.167420 4.124205 3.091160 2.511105 1.754914 21 22 21 H 0.000000 22 H 1.771553 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.599633 -0.155548 -0.005153 2 6 0 1.261265 -0.890928 -0.104723 3 6 0 -0.007737 -0.102108 0.155021 4 6 0 -1.276944 -0.860376 -0.172646 5 6 0 -2.610935 -0.128633 -0.015700 6 1 0 -3.419254 -0.785923 -0.336507 7 1 0 -2.809821 0.145573 1.020224 8 1 0 -2.659966 0.775253 -0.624973 9 1 0 -1.183170 -1.285836 -1.177656 10 1 0 -1.253003 -1.728545 0.497300 11 6 0 -0.033753 0.755891 1.387345 12 1 0 -0.909129 1.400503 1.419012 13 1 0 -0.081686 0.082153 2.248559 14 1 0 0.867137 1.358048 1.500785 15 8 0 -0.019443 1.120173 -1.077272 16 1 0 0.781010 1.671655 -1.033189 17 1 0 -0.064461 0.732473 -1.968664 18 1 0 1.173003 -1.399330 -1.069360 19 1 0 1.238483 -1.692165 0.643615 20 1 0 3.410027 -0.855902 -0.207781 21 1 0 2.701720 0.646835 -0.743089 22 1 0 2.775481 0.264034 0.985038 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9387141 1.5531537 1.5324458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3761513480 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999271 0.038175 0.000121 -0.000090 Ang= 4.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.729309018 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047711 0.000026010 -0.000075516 2 6 -0.000009423 0.000014049 0.000119171 3 6 -0.000003071 -0.000044630 -0.000027492 4 6 -0.000070501 -0.000002826 0.000067977 5 6 0.000052961 0.000021251 0.000007404 6 1 0.000002953 -0.000007936 -0.000016677 7 1 -0.000011576 -0.000025891 -0.000018924 8 1 -0.000008968 -0.000001640 -0.000004497 9 1 -0.000022918 0.000004806 -0.000030052 10 1 0.000004246 0.000021119 -0.000004637 11 6 0.000000199 -0.000048885 -0.000032153 12 1 -0.000005939 0.000009069 0.000020360 13 1 0.000006485 0.000009527 0.000022687 14 1 -0.000016743 0.000019673 0.000008874 15 8 -0.000016529 -0.000003070 -0.000058332 16 1 0.000027914 0.000036584 0.000006485 17 1 0.000004104 0.000003751 0.000010907 18 1 0.000028879 0.000000425 -0.000023475 19 1 0.000021487 -0.000019446 -0.000016125 20 1 0.000007594 -0.000011897 0.000023783 21 1 0.000038281 0.000001503 0.000014724 22 1 0.000018273 -0.000001546 0.000005509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119171 RMS 0.000029901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106024 RMS 0.000021142 Search for a local minimum. Step number 12 out of a maximum of 121 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 4 5 6 7 8 9 10 11 12 DE= 3.38D-07 DEPred=-1.25D-06 R=-2.71D-01 Trust test=-2.71D-01 RLast= 5.81D-02 DXMaxT set to 6.70D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00235 0.00240 0.00248 0.00275 Eigenvalues --- 0.00399 0.01378 0.02990 0.03261 0.03514 Eigenvalues --- 0.04579 0.04753 0.05039 0.05135 0.05317 Eigenvalues --- 0.05584 0.05615 0.05886 0.06653 0.07105 Eigenvalues --- 0.07696 0.09257 0.09307 0.12905 0.13292 Eigenvalues --- 0.14988 0.15592 0.15763 0.15930 0.16000 Eigenvalues --- 0.16005 0.16020 0.16065 0.16103 0.16190 Eigenvalues --- 0.16328 0.16573 0.17167 0.22707 0.26643 Eigenvalues --- 0.28564 0.28654 0.29074 0.29477 0.34141 Eigenvalues --- 0.34711 0.34779 0.34813 0.34813 0.34814 Eigenvalues --- 0.34814 0.34817 0.34830 0.34835 0.34859 Eigenvalues --- 0.34987 0.35484 0.38194 0.39894 0.50984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.65095835D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 17 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.57975 0.23906 0.18119 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00113511 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89191 0.00003 0.00024 -0.00010 0.00014 2.89206 R2 2.05997 -0.00001 -0.00001 -0.00003 -0.00004 2.05993 R3 2.06905 0.00001 0.00014 -0.00013 0.00001 2.06906 R4 2.05924 0.00001 -0.00005 0.00006 0.00001 2.05925 R5 2.86596 -0.00007 0.00016 -0.00039 -0.00023 2.86573 R6 2.06732 -0.00002 -0.00009 0.00002 -0.00007 2.06725 R7 2.07225 0.00000 -0.00007 0.00009 0.00002 2.07227 R8 2.86169 -0.00000 0.00002 -0.00008 -0.00006 2.86162 R9 2.83803 -0.00001 -0.00015 0.00007 -0.00007 2.83796 R10 3.28000 0.00005 0.00076 0.00026 0.00102 3.28102 R11 2.89049 0.00002 0.00021 -0.00014 0.00007 2.89056 R12 2.06997 0.00001 -0.00005 0.00004 -0.00001 2.06996 R13 2.07278 -0.00002 -0.00003 0.00002 -0.00002 2.07276 R14 2.06000 -0.00002 0.00000 -0.00004 -0.00004 2.05996 R15 2.05961 0.00002 -0.00005 0.00009 0.00004 2.05965 R16 2.06199 -0.00000 0.00002 -0.00004 -0.00002 2.06197 R17 2.05521 0.00000 -0.00003 0.00002 -0.00001 2.05520 R18 2.06829 -0.00001 -0.00002 0.00002 -0.00000 2.06829 R19 2.05890 -0.00001 -0.00004 0.00001 -0.00003 2.05888 R20 1.83877 -0.00000 0.00002 -0.00005 -0.00003 1.83874 R21 1.83889 0.00001 -0.00006 0.00005 -0.00001 1.83888 A1 1.90640 -0.00002 -0.00011 0.00010 -0.00001 1.90639 A2 1.97126 -0.00003 0.00004 -0.00022 -0.00019 1.97108 A3 1.96631 -0.00001 0.00020 -0.00027 -0.00007 1.96624 A4 1.85067 0.00004 -0.00036 0.00061 0.00025 1.85092 A5 1.87163 0.00002 0.00016 -0.00008 0.00009 1.87172 A6 1.89148 0.00001 0.00004 -0.00009 -0.00005 1.89143 A7 2.06088 -0.00004 -0.00009 0.00002 -0.00007 2.06081 A8 1.92970 0.00000 -0.00026 0.00023 -0.00003 1.92967 A9 1.90168 0.00001 -0.00010 0.00006 -0.00004 1.90164 A10 1.90205 0.00001 0.00010 -0.00007 0.00004 1.90208 A11 1.81912 0.00000 0.00005 -0.00017 -0.00012 1.81899 A12 1.83434 0.00001 0.00038 -0.00011 0.00026 1.83460 A13 1.98646 -0.00000 -0.00016 0.00021 0.00006 1.98652 A14 2.04000 0.00001 0.00007 0.00006 0.00014 2.04014 A15 1.82381 -0.00001 -0.00038 0.00026 -0.00013 1.82368 A16 2.03655 -0.00000 0.00005 0.00008 0.00013 2.03668 A17 1.76536 -0.00000 0.00041 -0.00070 -0.00028 1.76508 A18 1.75192 0.00001 0.00002 -0.00009 -0.00007 1.75185 A19 2.05919 -0.00011 0.00019 -0.00050 -0.00031 2.05888 A20 1.89786 0.00001 0.00011 -0.00023 -0.00012 1.89774 A21 1.81921 0.00004 -0.00030 0.00030 -0.00001 1.81921 A22 1.93330 0.00006 -0.00007 0.00041 0.00035 1.93365 A23 1.91242 0.00002 -0.00023 0.00031 0.00008 1.91250 A24 1.82461 -0.00002 0.00031 -0.00029 0.00002 1.82463 A25 1.90502 0.00001 -0.00026 0.00036 0.00010 1.90512 A26 1.95738 -0.00004 0.00010 -0.00030 -0.00020 1.95718 A27 1.95863 -0.00001 0.00026 -0.00031 -0.00006 1.95857 A28 1.87141 0.00001 0.00006 -0.00002 0.00003 1.87144 A29 1.87741 0.00000 -0.00003 0.00011 0.00008 1.87749 A30 1.89032 0.00002 -0.00013 0.00020 0.00007 1.89038 A31 1.95676 -0.00002 0.00001 -0.00013 -0.00012 1.95664 A32 1.86998 -0.00000 -0.00014 0.00009 -0.00005 1.86993 A33 1.96802 -0.00003 0.00001 -0.00009 -0.00008 1.96794 A34 1.88251 0.00001 0.00027 -0.00033 -0.00006 1.88245 A35 1.91233 0.00003 -0.00041 0.00057 0.00015 1.91248 A36 1.86973 0.00002 0.00031 -0.00014 0.00017 1.86990 A37 1.94057 0.00007 -0.00130 0.00174 0.00045 1.94102 A38 1.94991 -0.00001 -0.00084 0.00083 -0.00001 1.94990 A39 1.88112 -0.00002 -0.00019 0.00021 0.00002 1.88114 D1 3.13206 -0.00000 -0.00085 0.00050 -0.00034 3.13172 D2 -0.94450 -0.00002 -0.00102 0.00064 -0.00038 -0.94488 D3 1.06311 0.00001 -0.00077 0.00066 -0.00010 1.06301 D4 -1.09629 0.00001 -0.00134 0.00119 -0.00015 -1.09644 D5 1.11033 -0.00000 -0.00152 0.00133 -0.00019 1.11014 D6 3.11794 0.00002 -0.00126 0.00135 0.00009 3.11803 D7 1.05409 -0.00001 -0.00111 0.00070 -0.00041 1.05368 D8 -3.02247 -0.00002 -0.00128 0.00083 -0.00045 -3.02292 D9 -1.01486 0.00000 -0.00103 0.00086 -0.00017 -1.01502 D10 2.98763 -0.00001 -0.00127 -0.00060 -0.00187 2.98577 D11 -0.83939 -0.00001 -0.00129 -0.00010 -0.00139 -0.84078 D12 1.07799 -0.00001 -0.00147 -0.00002 -0.00149 1.07649 D13 0.76773 0.00000 -0.00093 -0.00087 -0.00180 0.76593 D14 -3.05930 0.00000 -0.00095 -0.00037 -0.00132 -3.06062 D15 -1.14192 0.00001 -0.00113 -0.00029 -0.00143 -1.14334 D16 -1.18359 -0.00002 -0.00142 -0.00064 -0.00206 -1.18564 D17 1.27258 -0.00002 -0.00144 -0.00014 -0.00158 1.27100 D18 -3.09323 -0.00001 -0.00163 -0.00006 -0.00168 -3.09491 D19 -3.08685 -0.00000 0.00137 -0.00203 -0.00066 -3.08751 D20 -0.86717 0.00001 0.00154 -0.00208 -0.00054 -0.86771 D21 1.07147 0.00001 0.00179 -0.00236 -0.00057 1.07090 D22 0.73875 -0.00001 0.00139 -0.00252 -0.00114 0.73761 D23 2.95843 0.00000 0.00155 -0.00257 -0.00102 2.95741 D24 -1.38612 0.00000 0.00180 -0.00285 -0.00105 -1.38717 D25 -1.14150 -0.00001 0.00110 -0.00204 -0.00094 -1.14243 D26 1.07818 -0.00000 0.00126 -0.00208 -0.00082 1.07736 D27 3.01682 -0.00000 0.00151 -0.00236 -0.00085 3.01597 D28 2.98757 0.00000 -0.00027 -0.00137 -0.00164 2.98593 D29 -1.23352 -0.00001 -0.00003 -0.00179 -0.00182 -1.23534 D30 0.81934 0.00000 0.00027 -0.00195 -0.00168 0.81766 D31 -0.85917 -0.00000 -0.00038 -0.00080 -0.00118 -0.86034 D32 1.20293 -0.00001 -0.00013 -0.00122 -0.00136 1.20157 D33 -3.02739 0.00000 0.00016 -0.00138 -0.00122 -3.02862 D34 1.02896 0.00000 0.00014 -0.00164 -0.00150 1.02746 D35 3.09106 -0.00001 0.00038 -0.00206 -0.00168 3.08938 D36 -1.13927 0.00000 0.00068 -0.00223 -0.00155 -1.14081 D37 -1.01506 -0.00001 0.01534 -0.01499 0.00036 -1.01470 D38 1.08739 0.00001 0.01365 -0.01295 0.00069 1.08808 D39 -3.08201 -0.00000 0.01549 -0.01503 0.00045 -3.08155 D40 -0.97956 0.00001 0.01379 -0.01300 0.00079 -0.97878 D41 1.10513 -0.00000 0.01529 -0.01486 0.00043 1.10556 D42 -3.07561 0.00001 0.01359 -0.01283 0.00076 -3.07485 D43 3.09096 0.00000 0.00142 -0.00093 0.00049 3.09145 D44 -1.12102 0.00000 0.00138 -0.00091 0.00047 -1.12055 D45 1.01150 -0.00001 0.00147 -0.00111 0.00036 1.01187 D46 0.88837 0.00002 0.00117 -0.00056 0.00060 0.88897 D47 2.95957 0.00002 0.00113 -0.00055 0.00058 2.96016 D48 -1.19109 0.00001 0.00122 -0.00074 0.00048 -1.19061 D49 -1.11573 -0.00001 0.00096 -0.00063 0.00033 -1.11540 D50 0.95547 -0.00001 0.00093 -0.00062 0.00031 0.95579 D51 3.08800 -0.00002 0.00101 -0.00081 0.00020 3.08820 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004326 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-1.752311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148319 -0.001795 -0.019783 2 6 0 0.016008 -0.039202 1.501320 3 6 0 1.418060 -0.167556 2.064776 4 6 0 1.493392 0.018750 3.565689 5 6 0 2.873163 -0.019403 4.224861 6 1 0 2.765750 0.179539 5.291240 7 1 0 3.349316 -0.994696 4.124832 8 1 0 3.547082 0.734720 3.815306 9 1 0 0.959883 0.937202 3.833379 10 1 0 0.870769 -0.789048 3.969296 11 6 0 2.292971 -1.234959 1.472722 12 1 0 3.321321 -1.159773 1.818622 13 1 0 1.896303 -2.198942 1.806341 14 1 0 2.273626 -1.239496 0.383392 15 8 0 2.241791 1.256029 1.508530 16 1 0 2.231117 1.312044 0.537183 17 1 0 1.833868 2.067650 1.857502 18 1 0 -0.475125 0.822854 1.962144 19 1 0 -0.513897 -0.914646 1.895436 20 1 0 -1.207238 0.082163 -0.264512 21 1 0 0.338397 0.864117 -0.480336 22 1 0 0.224722 -0.903598 -0.504604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530410 0.000000 3 C 2.612739 1.516479 0.000000 4 C 3.943506 2.539221 1.514306 0.000000 5 C 5.210246 3.947329 2.608685 1.529618 0.000000 6 H 6.060663 4.687475 3.513803 2.149948 1.090082 7 H 5.513360 4.348187 2.942404 2.187274 1.089919 8 H 5.376463 4.292083 2.900205 2.189193 1.091147 9 H 4.117849 2.698660 2.135034 1.095374 2.174625 10 H 4.191784 2.717314 2.076771 1.096858 2.160382 11 C 3.115792 2.572006 1.501781 2.567416 3.064061 12 H 4.093781 3.504491 2.160437 2.789710 2.700236 13 H 3.513211 2.879761 2.102863 2.859336 3.399100 14 H 2.749594 2.790575 2.169816 3.509838 4.074918 15 O 3.103303 2.575225 1.736242 2.514530 3.066563 16 H 2.774545 2.768056 2.276801 3.374714 3.972902 17 H 3.425766 2.805407 2.282982 2.689204 3.322697 18 H 2.171378 1.093942 2.139063 2.663268 4.127991 19 H 2.152906 1.096599 2.078287 2.773118 4.207120 20 H 1.090069 2.151563 3.518541 4.686989 6.067492 21 H 1.094900 2.201563 2.950867 4.291734 5.417059 22 H 1.089706 2.194191 2.927034 4.362056 5.492165 6 7 8 9 10 6 H 0.000000 7 H 1.754959 0.000000 8 H 1.759854 1.767992 0.000000 9 H 2.441428 3.086514 2.595174 0.000000 10 H 2.505325 2.491923 3.083543 1.733884 0.000000 11 C 4.099440 2.864836 3.307587 3.473918 2.907642 12 H 3.763176 2.312281 2.761670 3.746057 3.281470 13 H 4.307857 2.989458 3.920125 3.849826 2.778110 14 H 5.132525 3.900694 4.158997 4.285597 3.876806 15 O 3.967651 3.624557 2.701253 2.673923 3.481008 16 H 4.916245 4.409382 3.579269 3.552668 4.247887 17 H 4.027893 4.100650 2.923150 2.438412 3.680755 18 H 4.690416 4.754688 4.429461 2.360898 2.904878 19 H 4.846113 4.461057 4.785171 3.058920 2.496792 20 H 6.830849 6.417800 6.298754 4.713832 4.796067 21 H 6.298554 5.807616 5.363296 4.358867 4.776568 22 H 6.420421 5.585970 5.690675 4.769392 4.521756 11 12 13 14 15 11 C 0.000000 12 H 1.087568 0.000000 13 H 1.094491 1.763717 0.000000 14 H 1.089511 1.778737 1.757183 0.000000 15 O 2.491771 2.664140 3.484950 2.737625 0.000000 16 H 2.714090 2.990069 3.748318 2.556524 0.973020 17 H 3.356495 3.553911 4.267355 3.647410 0.973094 18 H 3.483745 4.285371 3.844371 3.781716 2.788375 19 H 2.856536 3.843811 2.732474 3.187803 3.529213 20 H 4.123621 5.137090 4.373081 3.779282 4.051844 21 H 3.470002 4.275415 4.127746 2.986022 2.780664 22 H 2.880498 3.879681 3.132501 2.258179 3.575648 16 17 18 19 20 16 H 0.000000 17 H 1.572256 0.000000 18 H 3.097348 2.625246 0.000000 19 H 3.786569 3.795726 1.739212 0.000000 20 H 3.738664 4.206356 2.458173 2.477847 0.000000 21 H 2.195079 3.024965 2.574729 3.087830 1.745571 22 H 3.165440 4.122767 3.091159 2.511149 1.754958 21 22 21 H 0.000000 22 H 1.771532 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.599453 -0.155108 -0.008702 2 6 0 1.261215 -0.888811 -0.122523 3 6 0 -0.007797 -0.105678 0.153193 4 6 0 -1.276864 -0.856537 -0.191487 5 6 0 -2.610713 -0.128014 -0.018766 6 1 0 -3.419246 -0.777941 -0.353653 7 1 0 -2.809351 0.123705 1.022918 8 1 0 -2.659419 0.788872 -0.608299 9 1 0 -1.182589 -1.259834 -1.205541 10 1 0 -1.253181 -1.739175 0.459272 11 6 0 -0.034534 0.726237 1.403213 12 1 0 -0.909171 1.371133 1.447041 13 1 0 -0.084782 0.034571 2.249961 14 1 0 0.866996 1.324624 1.530536 15 8 0 -0.018697 1.142683 -1.053460 16 1 0 0.781779 1.693059 -0.997865 17 1 0 -0.063875 0.773860 -1.952816 18 1 0 1.172858 -1.377899 -1.097046 19 1 0 1.238822 -1.704619 0.609929 20 1 0 3.410001 -0.851124 -0.225088 21 1 0 2.700971 0.661690 -0.730742 22 1 0 2.775200 0.245082 0.989506 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9382349 1.5533238 1.5325733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3762334906 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999945 -0.010533 0.000109 0.000018 Ang= -1.21 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) = -312.729310965 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012039 0.000013570 -0.000034067 2 6 -0.000018599 0.000000231 0.000058331 3 6 0.000012707 -0.000009275 -0.000035816 4 6 -0.000022251 -0.000018054 0.000039251 5 6 0.000011457 0.000009166 0.000006315 6 1 0.000002260 -0.000002704 -0.000005153 7 1 -0.000009768 -0.000010487 -0.000008641 8 1 -0.000003512 -0.000000510 -0.000004321 9 1 -0.000011001 0.000004006 -0.000003882 10 1 0.000001550 0.000015473 0.000003612 11 6 -0.000005002 -0.000022522 -0.000028650 12 1 -0.000000388 -0.000001786 0.000012080 13 1 0.000002172 0.000004527 0.000016952 14 1 -0.000004298 0.000010751 0.000010751 15 8 -0.000007108 -0.000004582 -0.000022381 16 1 0.000020040 0.000029987 0.000002124 17 1 0.000007741 -0.000002905 0.000000076 18 1 0.000013978 0.000003852 -0.000016589 19 1 0.000008038 -0.000008471 -0.000011393 20 1 0.000005517 -0.000003509 0.000011188 21 1 0.000002585 -0.000003224 0.000009785 22 1 0.000005923 -0.000003533 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058331 RMS 0.000015192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056398 RMS 0.000010637 Search for a local minimum. Step number 13 out of a maximum of 121 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 4 5 6 7 8 9 10 11 12 13 DE= -1.95D-06 DEPred=-1.75D-07 R= 1.11D+01 TightC=F SS= 1.41D+00 RLast= 7.67D-03 DXNew= 1.1261D+00 2.2997D-02 Trust test= 1.11D+01 RLast= 7.67D-03 DXMaxT set to 6.70D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00198 0.00241 0.00245 0.00286 Eigenvalues --- 0.00397 0.01295 0.02976 0.03197 0.03341 Eigenvalues --- 0.04557 0.04699 0.05030 0.05188 0.05278 Eigenvalues --- 0.05585 0.05590 0.05788 0.06404 0.07170 Eigenvalues --- 0.07612 0.09185 0.09468 0.12511 0.13077 Eigenvalues --- 0.13853 0.15385 0.15806 0.15920 0.15940 Eigenvalues --- 0.16005 0.16015 0.16061 0.16099 0.16179 Eigenvalues --- 0.16241 0.16305 0.16674 0.22038 0.25083 Eigenvalues --- 0.28334 0.28652 0.29072 0.29598 0.34128 Eigenvalues --- 0.34691 0.34771 0.34793 0.34813 0.34813 Eigenvalues --- 0.34814 0.34817 0.34843 0.34857 0.34881 Eigenvalues --- 0.35005 0.35080 0.37891 0.39970 0.51387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.92751389D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.59855 -0.20213 -0.83437 0.34010 0.30922 RFO-DIIS coefs: -0.18076 -0.03061 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00107482 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89206 0.00001 0.00017 -0.00003 0.00014 2.89220 R2 2.05993 -0.00001 -0.00004 -0.00001 -0.00005 2.05989 R3 2.06906 -0.00001 0.00001 -0.00002 -0.00001 2.06905 R4 2.05925 0.00001 0.00000 0.00001 0.00001 2.05926 R5 2.86573 -0.00001 -0.00016 -0.00000 -0.00016 2.86557 R6 2.06725 -0.00001 -0.00007 -0.00000 -0.00008 2.06717 R7 2.07227 -0.00000 -0.00004 0.00005 0.00001 2.07228 R8 2.86162 0.00002 0.00006 -0.00001 0.00005 2.86168 R9 2.83796 -0.00000 -0.00006 -0.00003 -0.00008 2.83787 R10 3.28102 0.00003 0.00074 0.00044 0.00118 3.28220 R11 2.89056 -0.00000 0.00012 -0.00010 0.00002 2.89058 R12 2.06996 0.00001 -0.00002 0.00002 0.00000 2.06996 R13 2.07276 -0.00001 -0.00009 0.00006 -0.00003 2.07273 R14 2.05996 -0.00001 -0.00007 0.00004 -0.00003 2.05992 R15 2.05965 0.00001 0.00001 0.00002 0.00002 2.05967 R16 2.06197 0.00000 -0.00002 0.00001 -0.00001 2.06196 R17 2.05520 0.00000 -0.00001 0.00002 0.00001 2.05521 R18 2.06829 -0.00000 -0.00002 0.00003 0.00000 2.06829 R19 2.05888 -0.00001 -0.00005 -0.00000 -0.00005 2.05882 R20 1.83874 -0.00000 0.00003 -0.00007 -0.00004 1.83870 R21 1.83888 -0.00000 0.00005 -0.00011 -0.00006 1.83883 A1 1.90639 -0.00001 -0.00005 -0.00006 -0.00011 1.90628 A2 1.97108 -0.00001 -0.00029 0.00014 -0.00015 1.97093 A3 1.96624 -0.00000 -0.00009 0.00009 -0.00000 1.96624 A4 1.85092 0.00001 0.00034 -0.00017 0.00016 1.85109 A5 1.87172 0.00001 0.00017 -0.00008 0.00009 1.87181 A6 1.89143 0.00000 -0.00003 0.00006 0.00003 1.89146 A7 2.06081 0.00000 -0.00019 0.00020 0.00001 2.06082 A8 1.92967 -0.00001 -0.00015 0.00005 -0.00010 1.92957 A9 1.90164 -0.00000 -0.00004 -0.00008 -0.00012 1.90152 A10 1.90208 0.00000 0.00012 -0.00005 0.00007 1.90215 A11 1.81899 -0.00000 -0.00012 -0.00003 -0.00015 1.81885 A12 1.83460 0.00001 0.00047 -0.00014 0.00033 1.83493 A13 1.98652 -0.00001 0.00006 -0.00012 -0.00006 1.98645 A14 2.04014 0.00000 0.00010 0.00004 0.00014 2.04028 A15 1.82368 0.00001 -0.00019 0.00022 0.00004 1.82372 A16 2.03668 0.00000 0.00023 -0.00015 0.00009 2.03676 A17 1.76508 -0.00000 -0.00026 0.00001 -0.00024 1.76484 A18 1.75185 0.00000 -0.00012 0.00009 -0.00003 1.75182 A19 2.05888 -0.00004 -0.00041 0.00011 -0.00030 2.05858 A20 1.89774 0.00001 -0.00013 0.00006 -0.00007 1.89767 A21 1.81921 0.00002 -0.00000 0.00009 0.00009 1.81930 A22 1.93365 0.00002 0.00027 -0.00001 0.00026 1.93390 A23 1.91250 0.00001 0.00015 -0.00008 0.00007 1.91257 A24 1.82463 -0.00001 0.00018 -0.00022 -0.00004 1.82459 A25 1.90512 0.00001 0.00009 0.00001 0.00011 1.90523 A26 1.95718 -0.00002 -0.00031 0.00007 -0.00025 1.95693 A27 1.95857 -0.00001 -0.00012 0.00006 -0.00006 1.95851 A28 1.87144 0.00001 0.00010 -0.00004 0.00006 1.87150 A29 1.87749 0.00000 0.00015 -0.00006 0.00009 1.87758 A30 1.89038 0.00001 0.00012 -0.00005 0.00007 1.89045 A31 1.95664 -0.00001 -0.00010 -0.00001 -0.00011 1.95653 A32 1.86993 -0.00001 -0.00019 0.00006 -0.00013 1.86981 A33 1.96794 -0.00001 -0.00022 0.00018 -0.00004 1.96790 A34 1.88245 -0.00000 0.00008 -0.00019 -0.00012 1.88233 A35 1.91248 0.00001 0.00010 0.00004 0.00013 1.91261 A36 1.86990 0.00002 0.00036 -0.00009 0.00027 1.87017 A37 1.94102 0.00006 0.00034 0.00027 0.00062 1.94163 A38 1.94990 -0.00001 -0.00018 0.00014 -0.00004 1.94986 A39 1.88114 -0.00002 -0.00002 -0.00000 -0.00002 1.88113 D1 3.13172 -0.00000 -0.00067 -0.00039 -0.00106 3.13066 D2 -0.94488 -0.00000 -0.00081 -0.00024 -0.00105 -0.94593 D3 1.06301 0.00000 -0.00036 -0.00042 -0.00078 1.06223 D4 -1.09644 -0.00000 -0.00046 -0.00056 -0.00102 -1.09747 D5 1.11014 -0.00000 -0.00060 -0.00041 -0.00101 1.10913 D6 3.11803 0.00000 -0.00014 -0.00059 -0.00074 3.11730 D7 1.05368 -0.00000 -0.00079 -0.00031 -0.00109 1.05259 D8 -3.02292 -0.00000 -0.00093 -0.00015 -0.00108 -3.02400 D9 -1.01502 0.00000 -0.00047 -0.00034 -0.00081 -1.01583 D10 2.98577 -0.00000 -0.00161 0.00012 -0.00149 2.98428 D11 -0.84078 -0.00001 -0.00101 -0.00024 -0.00124 -0.84202 D12 1.07649 0.00000 -0.00122 0.00003 -0.00120 1.07530 D13 0.76593 0.00001 -0.00134 -0.00008 -0.00142 0.76451 D14 -3.06062 0.00000 -0.00074 -0.00043 -0.00117 -3.06179 D15 -1.14334 0.00001 -0.00096 -0.00017 -0.00113 -1.14447 D16 -1.18564 -0.00001 -0.00186 0.00011 -0.00175 -1.18739 D17 1.27100 -0.00001 -0.00127 -0.00024 -0.00151 1.26949 D18 -3.09491 -0.00000 -0.00148 0.00003 -0.00146 -3.09637 D19 -3.08751 -0.00001 -0.00026 -0.00012 -0.00039 -3.08790 D20 -0.86771 -0.00000 -0.00035 0.00001 -0.00034 -0.86805 D21 1.07090 -0.00000 -0.00020 -0.00017 -0.00037 1.07053 D22 0.73761 -0.00000 -0.00081 0.00015 -0.00066 0.73696 D23 2.95741 0.00000 -0.00089 0.00029 -0.00061 2.95680 D24 -1.38717 0.00000 -0.00074 0.00011 -0.00063 -1.38780 D25 -1.14243 -0.00000 -0.00060 0.00009 -0.00050 -1.14294 D26 1.07736 0.00000 -0.00069 0.00023 -0.00046 1.07691 D27 3.01597 0.00000 -0.00053 0.00005 -0.00048 3.01549 D28 2.98593 0.00001 -0.00155 0.00042 -0.00113 2.98480 D29 -1.23534 0.00000 -0.00163 0.00022 -0.00142 -1.23676 D30 0.81766 0.00001 -0.00144 0.00024 -0.00119 0.81646 D31 -0.86034 0.00000 -0.00101 0.00007 -0.00094 -0.86128 D32 1.20157 -0.00001 -0.00109 -0.00013 -0.00122 1.20035 D33 -3.02862 -0.00000 -0.00089 -0.00011 -0.00100 -3.02961 D34 1.02746 -0.00000 -0.00130 0.00009 -0.00121 1.02625 D35 3.08938 -0.00001 -0.00138 -0.00012 -0.00150 3.08788 D36 -1.14081 -0.00000 -0.00118 -0.00009 -0.00127 -1.14208 D37 -1.01470 -0.00001 0.00182 -0.00025 0.00156 -1.01313 D38 1.08808 0.00000 0.00191 0.00003 0.00194 1.09002 D39 -3.08155 -0.00000 0.00193 -0.00021 0.00172 -3.07983 D40 -0.97878 0.00001 0.00202 0.00008 0.00210 -0.97668 D41 1.10556 -0.00000 0.00180 -0.00008 0.00172 1.10728 D42 -3.07485 0.00001 0.00190 0.00020 0.00210 -3.07275 D43 3.09145 -0.00000 0.00027 -0.00003 0.00025 3.09170 D44 -1.12055 -0.00000 0.00027 -0.00003 0.00024 -1.12031 D45 1.01187 -0.00001 0.00010 -0.00000 0.00010 1.01197 D46 0.88897 0.00001 0.00056 -0.00020 0.00036 0.88933 D47 2.96016 0.00001 0.00056 -0.00021 0.00035 2.96051 D48 -1.19061 0.00000 0.00039 -0.00018 0.00021 -1.19040 D49 -1.11540 0.00000 0.00010 0.00011 0.00022 -1.11518 D50 0.95579 0.00000 0.00010 0.00011 0.00021 0.95599 D51 3.08820 -0.00000 -0.00007 0.00014 0.00007 3.08827 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003825 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-7.883622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148247 -0.001141 -0.019862 2 6 0 0.015942 -0.039782 1.501300 3 6 0 1.417908 -0.167993 2.064778 4 6 0 1.493181 0.019103 3.565623 5 6 0 2.873068 -0.019433 4.224557 6 1 0 2.766053 0.179861 5.290891 7 1 0 3.348579 -0.995061 4.124605 8 1 0 3.547223 0.734203 3.814509 9 1 0 0.960033 0.937949 3.832689 10 1 0 0.870169 -0.788140 3.969695 11 6 0 2.292933 -1.235500 1.473192 12 1 0 3.321460 -1.159341 1.818361 13 1 0 1.897075 -2.199279 1.808364 14 1 0 2.272751 -1.241143 0.383910 15 8 0 2.242002 1.255943 1.508019 16 1 0 2.230452 1.312968 0.536764 17 1 0 1.835142 2.067546 1.858190 18 1 0 -0.475643 0.821658 1.962696 19 1 0 -0.513414 -0.915996 1.894458 20 1 0 -1.207262 0.081469 -0.264529 21 1 0 0.337313 0.865969 -0.479363 22 1 0 0.226240 -0.901906 -0.505514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530486 0.000000 3 C 2.612740 1.516395 0.000000 4 C 3.943400 2.539120 1.514334 0.000000 5 C 5.209968 3.947114 2.608487 1.529629 0.000000 6 H 6.060529 4.687468 3.513731 2.150022 1.090064 7 H 5.512919 4.347500 2.941839 2.187119 1.089932 8 H 5.375838 4.291845 2.899914 2.189155 1.091142 9 H 4.117320 2.698636 2.135009 1.095376 2.174820 10 H 4.192029 2.717116 2.076851 1.096841 2.160432 11 C 3.116442 2.572007 1.501737 2.567470 3.063558 12 H 4.093820 3.504339 2.160324 2.790028 2.700041 13 H 3.515333 2.880343 2.102729 2.858724 3.397392 14 H 2.749885 2.790164 2.169729 3.509878 4.074741 15 O 3.102897 2.575711 1.736866 2.514803 3.066660 16 H 2.773973 2.768450 2.277783 3.375150 3.973419 17 H 3.426424 2.806722 2.283505 2.688565 3.321515 18 H 2.171342 1.093902 2.139011 2.662656 4.127628 19 H 2.152889 1.096605 2.078106 2.773739 4.207308 20 H 1.090045 2.151530 3.518440 4.686827 6.067220 21 H 1.094893 2.201520 2.951172 4.291285 5.416719 22 H 1.089714 2.194262 2.926620 4.362059 5.491632 6 7 8 9 10 6 H 0.000000 7 H 1.754994 0.000000 8 H 1.759894 1.768042 0.000000 9 H 2.441876 3.086566 2.595264 0.000000 10 H 2.505386 2.491852 3.083541 1.733848 0.000000 11 C 4.099015 2.863947 3.306772 3.473864 2.908078 12 H 3.763032 2.312247 2.760632 3.745995 3.282507 13 H 4.306207 2.986968 3.918280 3.849433 2.777984 14 H 5.132354 3.900097 4.158759 4.285527 3.876893 15 O 3.967707 3.624645 2.701058 2.673696 3.481386 16 H 4.916556 4.410193 3.579450 3.552143 4.248533 17 H 4.026585 4.099596 2.921679 2.437304 3.680295 18 H 4.690136 4.753840 4.429482 2.360416 2.903568 19 H 4.846810 4.460358 4.785241 3.060212 2.497450 20 H 6.830783 6.417094 6.298392 4.713589 4.795893 21 H 6.298044 5.807553 5.362670 4.357379 4.776414 22 H 6.420217 5.585310 5.689322 4.769017 4.522730 11 12 13 14 15 11 C 0.000000 12 H 1.087571 0.000000 13 H 1.094492 1.763645 0.000000 14 H 1.089483 1.778800 1.757335 0.000000 15 O 2.492207 2.663670 3.485361 2.738614 0.000000 16 H 2.715785 2.990836 3.750198 2.559030 0.972996 17 H 3.356771 3.552961 4.267565 3.648620 0.973064 18 H 3.483752 4.285228 3.844433 3.781717 2.789431 19 H 2.855719 3.843340 2.732157 3.185936 3.529727 20 H 4.123765 5.136863 4.374426 3.778924 4.052004 21 H 3.471756 4.276278 4.130653 2.988492 2.780217 22 H 2.880587 3.879054 3.135108 2.257070 3.574063 16 17 18 19 20 16 H 0.000000 17 H 1.572204 0.000000 18 H 3.098002 2.627334 0.000000 19 H 3.786874 3.797178 1.739404 0.000000 20 H 3.738521 4.207928 2.458389 2.477415 0.000000 21 H 2.194607 3.025134 2.574202 3.087745 1.745654 22 H 3.163681 4.122294 3.091177 2.511405 1.755000 21 22 21 H 0.000000 22 H 1.771554 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.599424 -0.154430 -0.014871 2 6 0 1.261225 -0.883777 -0.155099 3 6 0 -0.007791 -0.111573 0.149459 4 6 0 -1.276718 -0.848816 -0.224040 5 6 0 -2.610465 -0.127139 -0.023874 6 1 0 -3.419146 -0.763638 -0.383243 7 1 0 -2.808925 0.084738 1.026684 8 1 0 -2.658841 0.811548 -0.578057 9 1 0 -1.182015 -1.213104 -1.252715 10 1 0 -1.253263 -1.755663 0.392515 11 6 0 -0.035130 0.672720 1.429830 12 1 0 -0.909274 1.316294 1.496873 13 1 0 -0.087213 -0.050368 2.249796 14 1 0 0.866817 1.264969 1.580513 15 8 0 -0.018338 1.181783 -1.009774 16 1 0 0.782565 1.729171 -0.934652 17 1 0 -0.064997 0.847093 -1.922276 18 1 0 1.172777 -1.336824 -1.146838 19 1 0 1.239209 -1.725662 0.547246 20 1 0 3.409996 -0.842269 -0.255802 21 1 0 2.700838 0.687615 -0.707305 22 1 0 2.774902 0.209926 0.997022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9373507 1.5534397 1.5325914 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3681091099 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999823 -0.018791 0.000065 -0.000004 Ang= -2.15 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) = -312.729312168 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014758 0.000004824 0.000008002 2 6 -0.000011800 -0.000011937 -0.000017169 3 6 0.000030908 0.000025969 -0.000021852 4 6 0.000021544 -0.000009807 -0.000005410 5 6 -0.000019236 -0.000007912 0.000003899 6 1 0.000002768 0.000000869 0.000003983 7 1 -0.000001110 0.000004312 0.000003822 8 1 0.000005573 -0.000001468 0.000003617 9 1 -0.000002652 0.000003347 0.000012121 10 1 -0.000002682 0.000004091 0.000002474 11 6 0.000000943 0.000011217 -0.000009376 12 1 0.000000244 -0.000006970 -0.000000896 13 1 -0.000004803 -0.000002069 0.000002894 14 1 0.000002536 0.000000972 0.000007554 15 8 -0.000016971 -0.000032149 0.000017496 16 1 0.000013409 0.000010982 -0.000008881 17 1 -0.000002542 0.000006409 0.000000547 18 1 -0.000005686 0.000003250 -0.000001509 19 1 -0.000001548 0.000003065 0.000001472 20 1 -0.000002297 0.000002314 -0.000006015 21 1 -0.000016039 -0.000006986 0.000005739 22 1 -0.000005317 -0.000002320 -0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032149 RMS 0.000010467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030759 RMS 0.000007784 Search for a local minimum. Step number 14 out of a maximum of 121 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 4 5 6 7 8 9 10 11 12 13 14 DE= -1.20D-06 DEPred=-7.88D-08 R= 1.53D+01 TightC=F SS= 1.41D+00 RLast= 8.09D-03 DXNew= 1.1261D+00 2.4278D-02 Trust test= 1.53D+01 RLast= 8.09D-03 DXMaxT set to 6.70D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00181 0.00240 0.00247 0.00278 Eigenvalues --- 0.00398 0.01505 0.03009 0.03063 0.03427 Eigenvalues --- 0.04548 0.04665 0.05014 0.05199 0.05306 Eigenvalues --- 0.05577 0.05599 0.05750 0.06332 0.07176 Eigenvalues --- 0.07609 0.09182 0.09475 0.12126 0.13094 Eigenvalues --- 0.13579 0.15363 0.15809 0.15866 0.15953 Eigenvalues --- 0.16002 0.16034 0.16056 0.16102 0.16146 Eigenvalues --- 0.16274 0.16289 0.16730 0.22357 0.25266 Eigenvalues --- 0.28324 0.28732 0.29066 0.29837 0.34195 Eigenvalues --- 0.34651 0.34776 0.34786 0.34812 0.34813 Eigenvalues --- 0.34816 0.34820 0.34847 0.34858 0.34866 Eigenvalues --- 0.35027 0.35170 0.39194 0.40104 0.51389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.10135913D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95094 -0.02540 0.25657 -0.22527 0.04316 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082586 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89220 -0.00001 -0.00007 0.00002 -0.00005 2.89215 R2 2.05989 0.00000 0.00000 0.00001 0.00001 2.05990 R3 2.06905 -0.00002 -0.00003 -0.00002 -0.00005 2.06900 R4 2.05926 0.00000 0.00001 -0.00000 0.00001 2.05927 R5 2.86557 0.00003 -0.00002 0.00008 0.00006 2.86563 R6 2.06717 0.00000 0.00002 0.00000 0.00003 2.06720 R7 2.07228 -0.00000 0.00001 -0.00001 -0.00000 2.07228 R8 2.86168 0.00002 0.00004 0.00004 0.00008 2.86175 R9 2.83787 -0.00000 0.00007 -0.00004 0.00003 2.83791 R10 3.28220 -0.00002 -0.00063 0.00014 -0.00049 3.28171 R11 2.89058 -0.00000 -0.00005 0.00001 -0.00003 2.89055 R12 2.06996 0.00001 0.00003 -0.00001 0.00002 2.06998 R13 2.07273 -0.00000 -0.00001 -0.00000 -0.00001 2.07272 R14 2.05992 0.00000 -0.00001 0.00001 0.00000 2.05993 R15 2.05967 -0.00001 0.00001 -0.00001 0.00000 2.05967 R16 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R17 2.05521 -0.00000 0.00000 0.00000 0.00001 2.05522 R18 2.06829 0.00000 0.00000 -0.00000 0.00000 2.06829 R19 2.05882 -0.00001 0.00000 -0.00000 -0.00000 2.05882 R20 1.83870 0.00001 0.00001 0.00000 0.00001 1.83871 R21 1.83883 0.00001 0.00003 -0.00001 0.00002 1.83885 A1 1.90628 0.00000 0.00004 -0.00003 0.00001 1.90629 A2 1.97093 0.00000 0.00002 -0.00004 -0.00002 1.97091 A3 1.96624 0.00000 -0.00006 0.00005 -0.00001 1.96623 A4 1.85109 -0.00001 0.00008 -0.00004 0.00004 1.85113 A5 1.87181 -0.00000 -0.00003 -0.00002 -0.00005 1.87176 A6 1.89146 0.00000 -0.00004 0.00007 0.00004 1.89150 A7 2.06082 0.00003 -0.00001 0.00006 0.00005 2.06087 A8 1.92957 -0.00001 0.00005 -0.00006 -0.00001 1.92956 A9 1.90152 -0.00001 0.00003 0.00001 0.00003 1.90155 A10 1.90215 -0.00000 -0.00003 0.00002 -0.00001 1.90214 A11 1.81885 -0.00001 0.00001 -0.00003 -0.00001 1.81883 A12 1.83493 0.00000 -0.00007 -0.00000 -0.00007 1.83487 A13 1.98645 -0.00001 0.00001 -0.00007 -0.00006 1.98640 A14 2.04028 -0.00000 -0.00006 0.00001 -0.00005 2.04022 A15 1.82372 0.00001 0.00014 0.00003 0.00016 1.82388 A16 2.03676 0.00000 -0.00003 0.00000 -0.00003 2.03673 A17 1.76484 -0.00000 -0.00005 0.00002 -0.00003 1.76481 A18 1.75182 -0.00000 0.00004 0.00003 0.00007 1.75189 A19 2.05858 0.00003 -0.00009 0.00014 0.00005 2.05863 A20 1.89767 -0.00000 -0.00004 0.00005 0.00001 1.89768 A21 1.81930 -0.00001 0.00013 -0.00010 0.00003 1.81933 A22 1.93390 -0.00001 0.00004 -0.00008 -0.00004 1.93386 A23 1.91257 -0.00001 0.00007 -0.00006 0.00001 1.91258 A24 1.82459 0.00000 -0.00011 0.00005 -0.00006 1.82453 A25 1.90523 0.00000 0.00011 -0.00008 0.00003 1.90526 A26 1.95693 0.00000 -0.00007 0.00006 -0.00000 1.95693 A27 1.95851 0.00001 -0.00005 0.00005 -0.00000 1.95851 A28 1.87150 -0.00000 -0.00000 -0.00002 -0.00002 1.87148 A29 1.87758 -0.00001 0.00001 -0.00003 -0.00002 1.87756 A30 1.89045 -0.00000 0.00002 0.00000 0.00002 1.89047 A31 1.95653 0.00001 -0.00002 0.00006 0.00005 1.95657 A32 1.86981 -0.00001 0.00005 -0.00008 -0.00003 1.86978 A33 1.96790 0.00000 -0.00004 0.00004 0.00000 1.96790 A34 1.88233 -0.00000 -0.00004 0.00000 -0.00004 1.88229 A35 1.91261 -0.00000 0.00010 -0.00005 0.00005 1.91266 A36 1.87017 0.00000 -0.00006 0.00002 -0.00003 1.87013 A37 1.94163 0.00002 0.00034 0.00005 0.00039 1.94202 A38 1.94986 -0.00000 0.00022 -0.00005 0.00016 1.95003 A39 1.88113 -0.00001 0.00007 -0.00001 0.00006 1.88119 D1 3.13066 -0.00000 0.00029 -0.00020 0.00010 3.13075 D2 -0.94593 0.00000 0.00029 -0.00017 0.00012 -0.94582 D3 1.06223 -0.00000 0.00026 -0.00021 0.00005 1.06228 D4 -1.09747 -0.00001 0.00043 -0.00029 0.00014 -1.09733 D5 1.10913 -0.00000 0.00043 -0.00027 0.00016 1.10929 D6 3.11730 -0.00001 0.00039 -0.00030 0.00009 3.11739 D7 1.05259 0.00000 0.00035 -0.00019 0.00016 1.05275 D8 -3.02400 0.00001 0.00035 -0.00017 0.00018 -3.02382 D9 -1.01583 0.00000 0.00031 -0.00020 0.00012 -1.01572 D10 2.98428 0.00001 0.00035 0.00012 0.00047 2.98474 D11 -0.84202 0.00000 0.00023 0.00004 0.00027 -0.84176 D12 1.07530 0.00001 0.00033 0.00010 0.00043 1.07573 D13 0.76451 0.00000 0.00031 0.00013 0.00045 0.76495 D14 -3.06179 -0.00000 0.00019 0.00006 0.00025 -3.06155 D15 -1.14447 0.00000 0.00029 0.00012 0.00041 -1.14406 D16 -1.18739 0.00001 0.00039 0.00014 0.00053 -1.18686 D17 1.26949 0.00000 0.00027 0.00007 0.00033 1.26982 D18 -3.09637 0.00000 0.00037 0.00013 0.00050 -3.09587 D19 -3.08790 -0.00001 -0.00054 -0.00024 -0.00077 -3.08867 D20 -0.86805 -0.00001 -0.00059 -0.00019 -0.00079 -0.86884 D21 1.07053 -0.00001 -0.00067 -0.00017 -0.00084 1.06969 D22 0.73696 -0.00000 -0.00040 -0.00016 -0.00056 0.73639 D23 2.95680 0.00000 -0.00046 -0.00012 -0.00058 2.95622 D24 -1.38780 -0.00000 -0.00054 -0.00009 -0.00063 -1.38843 D25 -1.14294 -0.00000 -0.00040 -0.00022 -0.00062 -1.14356 D26 1.07691 0.00000 -0.00046 -0.00018 -0.00064 1.07627 D27 3.01549 0.00000 -0.00054 -0.00015 -0.00069 3.01480 D28 2.98480 0.00001 0.00026 0.00020 0.00046 2.98526 D29 -1.23676 0.00001 0.00023 0.00019 0.00042 -1.23634 D30 0.81646 0.00001 0.00017 0.00019 0.00036 0.81682 D31 -0.86128 0.00000 0.00015 0.00009 0.00024 -0.86103 D32 1.20035 -0.00000 0.00012 0.00008 0.00020 1.20055 D33 -3.02961 -0.00000 0.00006 0.00009 0.00014 -3.02947 D34 1.02625 -0.00000 0.00010 0.00014 0.00024 1.02650 D35 3.08788 -0.00000 0.00007 0.00013 0.00020 3.08808 D36 -1.14208 -0.00001 0.00001 0.00014 0.00014 -1.14194 D37 -1.01313 -0.00001 -0.00333 -0.00005 -0.00338 -1.01652 D38 1.09002 -0.00000 -0.00286 -0.00006 -0.00292 1.08710 D39 -3.07983 -0.00000 -0.00337 0.00000 -0.00337 -3.08320 D40 -0.97668 0.00000 -0.00290 -0.00001 -0.00291 -0.97959 D41 1.10728 -0.00001 -0.00333 -0.00002 -0.00335 1.10393 D42 -3.07275 -0.00000 -0.00286 -0.00003 -0.00289 -3.07565 D43 3.09170 0.00000 -0.00053 0.00029 -0.00025 3.09145 D44 -1.12031 0.00000 -0.00051 0.00025 -0.00026 -1.12057 D45 1.01197 0.00000 -0.00058 0.00033 -0.00024 1.01172 D46 0.88933 -0.00001 -0.00043 0.00018 -0.00026 0.88907 D47 2.96051 -0.00001 -0.00041 0.00014 -0.00027 2.96024 D48 -1.19040 -0.00001 -0.00048 0.00023 -0.00025 -1.19065 D49 -1.11518 0.00000 -0.00037 0.00020 -0.00016 -1.11535 D50 0.95599 0.00000 -0.00034 0.00017 -0.00018 0.95582 D51 3.08827 0.00000 -0.00041 0.00025 -0.00016 3.08811 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004797 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-5.214070D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148534 -0.001448 -0.019733 2 6 0 0.015915 -0.039710 1.501386 3 6 0 1.417996 -0.167594 2.064739 4 6 0 1.493248 0.019252 3.565658 5 6 0 2.873023 -0.019986 4.224741 6 1 0 2.766032 0.179449 5.291054 7 1 0 3.348004 -0.995886 4.124928 8 1 0 3.547633 0.733254 3.814711 9 1 0 0.960500 0.938312 3.832831 10 1 0 0.869801 -0.787714 3.969596 11 6 0 2.293169 -1.234921 1.473001 12 1 0 3.321644 -1.158882 1.818367 13 1 0 1.897271 -2.198791 1.807865 14 1 0 2.273121 -1.240308 0.383716 15 8 0 2.241727 1.256381 1.508359 16 1 0 2.232991 1.312361 0.537006 17 1 0 1.833240 2.068044 1.856525 18 1 0 -0.475739 0.821773 1.962664 19 1 0 -0.513278 -0.915870 1.894878 20 1 0 -1.207598 0.081057 -0.264244 21 1 0 0.336940 0.865536 -0.479500 22 1 0 0.225855 -0.902351 -0.505216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530460 0.000000 3 C 2.612785 1.516427 0.000000 4 C 3.943464 2.539135 1.514375 0.000000 5 C 5.210154 3.947166 2.608544 1.529611 0.000000 6 H 6.060683 4.687511 3.513794 2.150031 1.090067 7 H 5.512975 4.347420 2.942002 2.187100 1.089932 8 H 5.376281 4.292083 2.899877 2.189138 1.091143 9 H 4.117687 2.698963 2.135059 1.095387 2.174782 10 H 4.191654 2.716742 2.076908 1.096834 2.160418 11 C 3.116347 2.572007 1.501755 2.567497 3.063393 12 H 4.093946 3.504406 2.160376 2.789993 2.699811 13 H 3.514789 2.880114 2.102725 2.858809 3.397143 14 H 2.749902 2.790269 2.169745 3.509907 4.074621 15 O 3.103312 2.575682 1.736605 2.514596 3.066982 16 H 2.776277 2.770117 2.277818 3.375216 3.972930 17 H 3.424992 2.805605 2.283388 2.689662 3.324073 18 H 2.171325 1.093917 2.139041 2.662807 4.127924 19 H 2.152891 1.096603 2.078122 2.773465 4.206888 20 H 1.090050 2.151515 3.518485 4.686848 6.067344 21 H 1.094867 2.201463 2.951135 4.291451 5.417172 22 H 1.089719 2.194237 2.926728 4.362070 5.491681 6 7 8 9 10 6 H 0.000000 7 H 1.754979 0.000000 8 H 1.759884 1.768054 0.000000 9 H 2.441769 3.086522 2.595311 0.000000 10 H 2.505464 2.491777 3.083524 1.733810 0.000000 11 C 4.098972 2.864007 3.306207 3.473866 2.908429 12 H 3.762897 2.312464 2.759827 3.745836 3.282847 13 H 4.306203 2.986702 3.917655 3.849603 2.778474 14 H 5.132313 3.900228 4.158252 4.285528 3.877200 15 O 3.967804 3.625327 2.701539 2.673178 3.481120 16 H 4.916157 4.409586 3.578687 3.552690 4.248679 17 H 4.029005 4.102174 2.924944 2.437982 3.680847 18 H 4.690399 4.753975 4.430061 2.360908 2.903223 19 H 4.846402 4.459711 4.785016 3.060339 2.496755 20 H 6.830868 6.417020 6.298846 4.713974 4.795388 21 H 6.298453 5.807940 5.363423 4.357789 4.776153 22 H 6.420244 5.585230 5.689568 4.769318 4.522361 11 12 13 14 15 11 C 0.000000 12 H 1.087576 0.000000 13 H 1.094492 1.763621 0.000000 14 H 1.089482 1.778835 1.757313 0.000000 15 O 2.492085 2.663799 3.485193 2.738479 0.000000 16 H 2.714472 2.988996 3.749131 2.557583 0.973003 17 H 3.356815 3.553851 4.267593 3.647994 0.973076 18 H 3.483764 4.285316 3.844339 3.781730 2.789247 19 H 2.855857 3.843375 2.732070 3.186360 3.529607 20 H 4.123735 5.136998 4.373963 3.779056 4.052327 21 H 3.471457 4.276321 4.129985 2.988063 2.780748 22 H 2.880578 3.879272 3.134442 2.257368 3.574681 16 17 18 19 20 16 H 0.000000 17 H 1.572256 0.000000 18 H 3.100063 2.625993 0.000000 19 H 3.788248 3.796230 1.739370 0.000000 20 H 3.741092 4.206243 2.458332 2.477448 0.000000 21 H 2.197260 3.023567 2.574204 3.087709 1.745663 22 H 3.165402 4.121257 3.091160 2.511364 1.754978 21 22 21 H 0.000000 22 H 1.771560 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.599516 -0.154830 -0.012838 2 6 0 1.261233 -0.885289 -0.146026 3 6 0 -0.007782 -0.109829 0.150309 4 6 0 -1.276720 -0.850984 -0.215505 5 6 0 -2.610560 -0.127671 -0.022119 6 1 0 -3.419199 -0.767755 -0.375164 7 1 0 -2.808891 0.094317 1.026374 8 1 0 -2.659211 0.805593 -0.585363 9 1 0 -1.182267 -1.225411 -1.240569 10 1 0 -1.252909 -1.751721 0.409917 11 6 0 -0.035171 0.687693 1.422502 12 1 0 -0.909469 1.331713 1.483029 13 1 0 -0.087003 -0.026894 2.249903 14 1 0 0.866678 1.281635 1.566973 15 8 0 -0.018404 1.171172 -1.022176 16 1 0 0.780931 1.721391 -0.951061 17 1 0 -0.062430 0.827051 -1.931308 18 1 0 1.172988 -1.348386 -1.133147 19 1 0 1.238837 -1.720030 0.564779 20 1 0 3.410021 -0.845211 -0.246641 21 1 0 2.701211 0.680182 -0.713656 22 1 0 2.774848 0.219606 0.995400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9373753 1.5533837 1.5325335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3669491704 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.005152 0.000016 -0.000010 Ang= 0.59 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) = -312.729312210 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008846 0.000000005 -0.000000353 2 6 -0.000004793 -0.000002146 -0.000004915 3 6 0.000008024 0.000004528 -0.000004900 4 6 0.000007008 -0.000001428 -0.000002501 5 6 -0.000008023 -0.000003665 -0.000000890 6 1 -0.000000773 0.000000264 0.000002626 7 1 0.000000072 0.000001850 0.000002744 8 1 0.000001192 -0.000001112 0.000001297 9 1 0.000001124 -0.000000145 0.000002565 10 1 -0.000001064 -0.000000499 0.000000663 11 6 -0.000004143 0.000006034 0.000001374 12 1 0.000000224 -0.000002762 -0.000001706 13 1 -0.000002306 -0.000001731 0.000000570 14 1 0.000001879 -0.000000759 0.000001577 15 8 -0.000003189 -0.000006646 0.000003167 16 1 0.000004441 0.000005726 0.000001073 17 1 0.000001244 -0.000002199 -0.000000333 18 1 0.000000563 0.000001164 -0.000001366 19 1 -0.000000369 0.000002361 -0.000000311 20 1 -0.000000911 0.000001516 -0.000002821 21 1 -0.000006280 -0.000000535 0.000003405 22 1 -0.000002765 0.000000180 -0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008846 RMS 0.000003242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011895 RMS 0.000002896 Search for a local minimum. Step number 15 out of a maximum of 121 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.14D-08 DEPred=-5.21D-08 R= 7.94D-01 Trust test= 7.94D-01 RLast= 8.19D-03 DXMaxT set to 6.70D-01 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00182 0.00239 0.00242 0.00305 Eigenvalues --- 0.00399 0.01280 0.03002 0.03127 0.03363 Eigenvalues --- 0.04548 0.04621 0.05020 0.05182 0.05280 Eigenvalues --- 0.05583 0.05596 0.05740 0.06260 0.07176 Eigenvalues --- 0.07581 0.09200 0.09451 0.12082 0.13079 Eigenvalues --- 0.13448 0.15353 0.15760 0.15858 0.15964 Eigenvalues --- 0.15996 0.16008 0.16041 0.16086 0.16144 Eigenvalues --- 0.16256 0.16383 0.16619 0.22408 0.25091 Eigenvalues --- 0.28293 0.28550 0.29041 0.29755 0.33862 Eigenvalues --- 0.34636 0.34770 0.34780 0.34807 0.34813 Eigenvalues --- 0.34814 0.34820 0.34836 0.34858 0.34878 Eigenvalues --- 0.34977 0.35139 0.37389 0.39956 0.51636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.10657785D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15112 0.08858 -0.48452 0.26807 -0.02593 RFO-DIIS coefs: 0.00268 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018666 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89215 -0.00000 -0.00002 0.00000 -0.00001 2.89214 R2 2.05990 0.00000 -0.00000 0.00001 0.00001 2.05991 R3 2.06900 -0.00001 -0.00002 -0.00000 -0.00002 2.06898 R4 2.05927 -0.00000 0.00001 -0.00000 0.00000 2.05927 R5 2.86563 0.00001 0.00002 0.00002 0.00004 2.86567 R6 2.06720 -0.00000 0.00000 0.00000 0.00001 2.06721 R7 2.07228 -0.00000 -0.00000 -0.00001 -0.00001 2.07227 R8 2.86175 0.00000 0.00004 -0.00001 0.00004 2.86179 R9 2.83791 -0.00000 0.00001 -0.00001 -0.00000 2.83791 R10 3.28171 -0.00000 -0.00010 -0.00019 -0.00029 3.28142 R11 2.89055 -0.00000 -0.00002 0.00001 -0.00001 2.89053 R12 2.06998 -0.00000 0.00001 -0.00000 0.00001 2.06999 R13 2.07272 0.00000 -0.00001 0.00000 -0.00001 2.07271 R14 2.05993 0.00000 0.00000 0.00001 0.00001 2.05993 R15 2.05967 -0.00000 -0.00000 -0.00000 -0.00000 2.05967 R16 2.06196 0.00000 0.00000 0.00000 0.00000 2.06197 R17 2.05522 -0.00000 0.00001 -0.00000 0.00000 2.05522 R18 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829 R19 2.05882 -0.00000 -0.00001 0.00001 -0.00000 2.05882 R20 1.83871 -0.00000 0.00000 0.00000 0.00000 1.83871 R21 1.83885 -0.00000 -0.00001 0.00000 -0.00000 1.83885 A1 1.90629 0.00000 -0.00002 0.00001 -0.00001 1.90628 A2 1.97091 -0.00000 0.00001 -0.00002 -0.00002 1.97089 A3 1.96623 0.00000 0.00001 0.00002 0.00002 1.96625 A4 1.85113 -0.00000 -0.00000 -0.00001 -0.00001 1.85111 A5 1.87176 -0.00000 -0.00001 -0.00001 -0.00002 1.87173 A6 1.89150 0.00000 0.00002 0.00002 0.00004 1.89154 A7 2.06087 0.00001 0.00003 -0.00000 0.00002 2.06089 A8 1.92956 -0.00000 -0.00001 -0.00001 -0.00002 1.92954 A9 1.90155 -0.00000 -0.00001 0.00003 0.00002 1.90157 A10 1.90214 -0.00000 0.00000 -0.00002 -0.00001 1.90213 A11 1.81883 -0.00000 -0.00001 0.00001 -0.00000 1.81883 A12 1.83487 0.00000 -0.00000 -0.00001 -0.00001 1.83486 A13 1.98640 -0.00000 -0.00003 -0.00002 -0.00005 1.98634 A14 2.04022 -0.00000 -0.00001 -0.00003 -0.00004 2.04018 A15 1.82388 0.00000 0.00008 0.00001 0.00009 1.82397 A16 2.03673 0.00000 -0.00002 -0.00000 -0.00002 2.03672 A17 1.76481 -0.00000 -0.00001 0.00001 0.00000 1.76481 A18 1.75189 0.00000 0.00002 0.00005 0.00008 1.75197 A19 2.05863 0.00001 -0.00000 0.00005 0.00005 2.05868 A20 1.89768 -0.00000 0.00001 -0.00002 -0.00001 1.89767 A21 1.81933 -0.00000 0.00004 -0.00003 0.00002 1.81935 A22 1.93386 -0.00001 -0.00002 -0.00002 -0.00004 1.93382 A23 1.91258 -0.00000 0.00001 -0.00001 0.00000 1.91258 A24 1.82453 0.00000 -0.00004 0.00002 -0.00002 1.82451 A25 1.90526 -0.00000 0.00002 -0.00003 -0.00001 1.90525 A26 1.95693 0.00000 -0.00002 0.00005 0.00003 1.95696 A27 1.95851 0.00000 -0.00001 0.00003 0.00002 1.95853 A28 1.87148 -0.00000 0.00000 -0.00001 -0.00001 1.87146 A29 1.87756 -0.00000 0.00000 -0.00002 -0.00002 1.87754 A30 1.89047 -0.00000 0.00001 -0.00001 -0.00001 1.89046 A31 1.95657 0.00000 0.00001 0.00002 0.00003 1.95660 A32 1.86978 -0.00000 -0.00002 0.00001 -0.00001 1.86976 A33 1.96790 0.00000 0.00001 -0.00000 0.00000 1.96790 A34 1.88229 -0.00000 -0.00003 0.00002 -0.00001 1.88228 A35 1.91266 -0.00000 0.00002 -0.00003 -0.00001 1.91265 A36 1.87013 -0.00000 0.00001 -0.00002 -0.00001 1.87013 A37 1.94202 0.00001 0.00015 0.00003 0.00018 1.94220 A38 1.95003 -0.00000 0.00005 -0.00002 0.00003 1.95006 A39 1.88119 -0.00000 0.00001 0.00001 0.00002 1.88121 D1 3.13075 -0.00000 -0.00012 0.00001 -0.00012 3.13064 D2 -0.94582 0.00000 -0.00011 -0.00003 -0.00014 -0.94595 D3 1.06228 -0.00000 -0.00012 -0.00002 -0.00015 1.06214 D4 -1.09733 -0.00000 -0.00014 -0.00002 -0.00015 -1.09748 D5 1.10929 -0.00000 -0.00012 -0.00005 -0.00017 1.10912 D6 3.11739 -0.00000 -0.00013 -0.00005 -0.00018 3.11721 D7 1.05275 0.00000 -0.00010 0.00000 -0.00010 1.05266 D8 -3.02382 0.00000 -0.00008 -0.00003 -0.00011 -3.02393 D9 -1.01572 0.00000 -0.00010 -0.00003 -0.00013 -1.01584 D10 2.98474 0.00000 0.00020 -0.00002 0.00017 2.98492 D11 -0.84176 -0.00000 0.00010 -0.00009 0.00002 -0.84174 D12 1.07573 0.00000 0.00018 -0.00003 0.00015 1.07588 D13 0.76495 -0.00000 0.00019 0.00001 0.00020 0.76515 D14 -3.06155 -0.00000 0.00009 -0.00006 0.00004 -3.06151 D15 -1.14406 0.00000 0.00017 0.00000 0.00017 -1.14389 D16 -1.18686 0.00000 0.00019 0.00002 0.00021 -1.18665 D17 1.26982 -0.00000 0.00010 -0.00004 0.00005 1.26988 D18 -3.09587 0.00000 0.00017 0.00001 0.00018 -3.09569 D19 -3.08867 -0.00000 -0.00013 0.00001 -0.00011 -3.08878 D20 -0.86884 -0.00000 -0.00015 0.00001 -0.00014 -0.86898 D21 1.06969 -0.00000 -0.00017 0.00001 -0.00016 1.06953 D22 0.73639 0.00000 -0.00003 0.00009 0.00006 0.73645 D23 2.95622 0.00000 -0.00006 0.00009 0.00003 2.95625 D24 -1.38843 0.00000 -0.00008 0.00009 0.00001 -1.38842 D25 -1.14356 0.00000 -0.00005 0.00002 -0.00003 -1.14359 D26 1.07627 0.00000 -0.00007 0.00002 -0.00006 1.07621 D27 3.01480 0.00000 -0.00009 0.00002 -0.00007 3.01473 D28 2.98526 0.00000 0.00021 -0.00000 0.00021 2.98547 D29 -1.23634 0.00000 0.00017 0.00004 0.00021 -1.23613 D30 0.81682 0.00000 0.00018 0.00002 0.00020 0.81702 D31 -0.86103 0.00000 0.00011 -0.00008 0.00003 -0.86100 D32 1.20055 0.00000 0.00007 -0.00003 0.00003 1.20058 D33 -3.02947 -0.00000 0.00007 -0.00005 0.00002 -3.02946 D34 1.02650 -0.00000 0.00011 -0.00003 0.00007 1.02657 D35 3.08808 -0.00000 0.00006 0.00001 0.00007 3.08815 D36 -1.14194 -0.00000 0.00007 -0.00001 0.00006 -1.14189 D37 -1.01652 -0.00000 -0.00072 -0.00003 -0.00075 -1.01726 D38 1.08710 0.00000 -0.00057 -0.00000 -0.00057 1.08653 D39 -3.08320 0.00000 -0.00070 -0.00001 -0.00072 -3.08392 D40 -0.97959 0.00000 -0.00055 0.00001 -0.00054 -0.98013 D41 1.10393 -0.00000 -0.00069 -0.00003 -0.00073 1.10320 D42 -3.07565 -0.00000 -0.00054 -0.00001 -0.00055 -3.07619 D43 3.09145 -0.00000 -0.00016 0.00002 -0.00014 3.09131 D44 -1.12057 -0.00000 -0.00016 0.00002 -0.00014 -1.12071 D45 1.01172 0.00000 -0.00017 0.00006 -0.00012 1.01161 D46 0.88907 -0.00000 -0.00015 0.00003 -0.00013 0.88895 D47 2.96024 -0.00000 -0.00015 0.00002 -0.00013 2.96011 D48 -1.19065 -0.00000 -0.00016 0.00006 -0.00010 -1.19076 D49 -1.11535 0.00000 -0.00010 0.00001 -0.00008 -1.11543 D50 0.95582 0.00000 -0.00010 0.00001 -0.00009 0.95573 D51 3.08811 0.00000 -0.00011 0.00005 -0.00006 3.08805 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.907494D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5164 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5018 -DE/DX = 0.0 ! ! R10 R(3,15) 1.7366 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5296 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0968 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0876 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0945 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R20 R(15,16) 0.973 -DE/DX = 0.0 ! ! R21 R(15,17) 0.9731 -DE/DX = 0.0 ! ! A1 A(2,1,20) 109.2221 -DE/DX = 0.0 ! ! A2 A(2,1,21) 112.9246 -DE/DX = 0.0 ! ! A3 A(2,1,22) 112.6567 -DE/DX = 0.0 ! ! A4 A(20,1,21) 106.0618 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.2439 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.3748 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0791 -DE/DX = 0.0 ! ! A8 A(1,2,18) 110.5558 -DE/DX = 0.0 ! ! A9 A(1,2,19) 108.951 -DE/DX = 0.0 ! ! A10 A(3,2,18) 108.9846 -DE/DX = 0.0 ! ! A11 A(3,2,19) 104.2115 -DE/DX = 0.0 ! ! A12 A(18,2,19) 105.1301 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8121 -DE/DX = 0.0 ! ! A14 A(2,3,11) 116.8963 -DE/DX = 0.0 ! ! A15 A(2,3,15) 104.5008 -DE/DX = 0.0 ! ! A16 A(4,3,11) 116.6963 -DE/DX = 0.0 ! ! A17 A(4,3,15) 101.1161 -DE/DX = 0.0 ! ! A18 A(11,3,15) 100.376 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.9508 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.729 -DE/DX = 0.0 ! ! A21 A(3,4,10) 104.24 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.8021 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.5829 -DE/DX = 0.0 ! ! A24 A(9,4,10) 104.5378 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.1634 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.1239 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.2143 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.2277 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.5763 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.3159 -DE/DX = 0.0 ! ! A31 A(3,11,12) 112.1035 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.1303 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.7524 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.847 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.5875 -DE/DX = 0.0 ! ! A36 A(13,11,14) 107.1508 -DE/DX = 0.0 ! ! A37 A(3,15,16) 111.2696 -DE/DX = 0.0 ! ! A38 A(3,15,17) 111.7283 -DE/DX = 0.0 ! ! A39 A(16,15,17) 107.7843 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.3789 -DE/DX = 0.0 ! ! D2 D(20,1,2,18) -54.1912 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 60.8644 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -62.8722 -DE/DX = 0.0 ! ! D5 D(21,1,2,18) 63.5576 -DE/DX = 0.0 ! ! D6 D(21,1,2,19) 178.6132 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 60.3182 -DE/DX = 0.0 ! ! D8 D(22,1,2,18) -173.252 -DE/DX = 0.0 ! ! D9 D(22,1,2,19) -58.1964 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 171.0132 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -48.2291 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 61.6348 -DE/DX = 0.0 ! ! D13 D(18,2,3,4) 43.8287 -DE/DX = 0.0 ! ! D14 D(18,2,3,11) -175.4137 -DE/DX = 0.0 ! ! D15 D(18,2,3,15) -65.5497 -DE/DX = 0.0 ! ! D16 D(19,2,3,4) -68.0021 -DE/DX = 0.0 ! ! D17 D(19,2,3,11) 72.7556 -DE/DX = 0.0 ! ! D18 D(19,2,3,15) -177.3805 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.9678 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -49.7808 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 61.2887 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 42.1921 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 169.3792 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -79.5513 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -65.5213 -DE/DX = 0.0 ! ! D26 D(15,3,4,9) 61.6658 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) 172.7353 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) 171.0428 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -70.8371 -DE/DX = 0.0 ! ! D30 D(2,3,11,14) 46.8005 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) -49.3336 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) 68.7864 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) -173.576 -DE/DX = 0.0 ! ! D34 D(15,3,11,12) 58.8138 -DE/DX = 0.0 ! ! D35 D(15,3,11,13) 176.9339 -DE/DX = 0.0 ! ! D36 D(15,3,11,14) -65.4285 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) -58.2421 -DE/DX = 0.0 ! ! D38 D(2,3,15,17) 62.2861 -DE/DX = 0.0 ! ! D39 D(4,3,15,16) -176.6544 -DE/DX = 0.0 ! ! D40 D(4,3,15,17) -56.1262 -DE/DX = 0.0 ! ! D41 D(11,3,15,16) 63.2503 -DE/DX = 0.0 ! ! D42 D(11,3,15,17) -176.2215 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 177.1272 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) -64.204 -DE/DX = 0.0 ! ! D45 D(3,4,5,8) 57.9676 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) 50.9401 -DE/DX = 0.0 ! ! D47 D(9,4,5,7) 169.609 -DE/DX = 0.0 ! ! D48 D(9,4,5,8) -68.2195 -DE/DX = 0.0 ! ! D49 D(10,4,5,6) -63.9046 -DE/DX = 0.0 ! ! D50 D(10,4,5,7) 54.7643 -DE/DX = 0.0 ! ! D51 D(10,4,5,8) 176.9358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148534 -0.001448 -0.019733 2 6 0 0.015915 -0.039710 1.501386 3 6 0 1.417996 -0.167594 2.064739 4 6 0 1.493248 0.019252 3.565658 5 6 0 2.873023 -0.019986 4.224741 6 1 0 2.766032 0.179449 5.291054 7 1 0 3.348004 -0.995886 4.124928 8 1 0 3.547633 0.733254 3.814711 9 1 0 0.960500 0.938312 3.832831 10 1 0 0.869801 -0.787714 3.969596 11 6 0 2.293169 -1.234921 1.473001 12 1 0 3.321644 -1.158882 1.818367 13 1 0 1.897271 -2.198791 1.807865 14 1 0 2.273121 -1.240308 0.383716 15 8 0 2.241727 1.256381 1.508359 16 1 0 2.232991 1.312361 0.537006 17 1 0 1.833240 2.068044 1.856525 18 1 0 -0.475739 0.821773 1.962664 19 1 0 -0.513278 -0.915870 1.894878 20 1 0 -1.207598 0.081057 -0.264244 21 1 0 0.336940 0.865536 -0.479500 22 1 0 0.225855 -0.902351 -0.505216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530460 0.000000 3 C 2.612785 1.516427 0.000000 4 C 3.943464 2.539135 1.514375 0.000000 5 C 5.210154 3.947166 2.608544 1.529611 0.000000 6 H 6.060683 4.687511 3.513794 2.150031 1.090067 7 H 5.512975 4.347420 2.942002 2.187100 1.089932 8 H 5.376281 4.292083 2.899877 2.189138 1.091143 9 H 4.117687 2.698963 2.135059 1.095387 2.174782 10 H 4.191654 2.716742 2.076908 1.096834 2.160418 11 C 3.116347 2.572007 1.501755 2.567497 3.063393 12 H 4.093946 3.504406 2.160376 2.789993 2.699811 13 H 3.514789 2.880114 2.102725 2.858809 3.397143 14 H 2.749902 2.790269 2.169745 3.509907 4.074621 15 O 3.103312 2.575682 1.736605 2.514596 3.066982 16 H 2.776277 2.770117 2.277818 3.375216 3.972930 17 H 3.424992 2.805605 2.283388 2.689662 3.324073 18 H 2.171325 1.093917 2.139041 2.662807 4.127924 19 H 2.152891 1.096603 2.078122 2.773465 4.206888 20 H 1.090050 2.151515 3.518485 4.686848 6.067344 21 H 1.094867 2.201463 2.951135 4.291451 5.417172 22 H 1.089719 2.194237 2.926728 4.362070 5.491681 6 7 8 9 10 6 H 0.000000 7 H 1.754979 0.000000 8 H 1.759884 1.768054 0.000000 9 H 2.441769 3.086522 2.595311 0.000000 10 H 2.505464 2.491777 3.083524 1.733810 0.000000 11 C 4.098972 2.864007 3.306207 3.473866 2.908429 12 H 3.762897 2.312464 2.759827 3.745836 3.282847 13 H 4.306203 2.986702 3.917655 3.849603 2.778474 14 H 5.132313 3.900228 4.158252 4.285528 3.877200 15 O 3.967804 3.625327 2.701539 2.673178 3.481120 16 H 4.916157 4.409586 3.578687 3.552690 4.248679 17 H 4.029005 4.102174 2.924944 2.437982 3.680847 18 H 4.690399 4.753975 4.430061 2.360908 2.903223 19 H 4.846402 4.459711 4.785016 3.060339 2.496755 20 H 6.830868 6.417020 6.298846 4.713974 4.795388 21 H 6.298453 5.807940 5.363423 4.357789 4.776153 22 H 6.420244 5.585230 5.689568 4.769318 4.522361 11 12 13 14 15 11 C 0.000000 12 H 1.087576 0.000000 13 H 1.094492 1.763621 0.000000 14 H 1.089482 1.778835 1.757313 0.000000 15 O 2.492085 2.663799 3.485193 2.738479 0.000000 16 H 2.714472 2.988996 3.749131 2.557583 0.973003 17 H 3.356815 3.553851 4.267593 3.647994 0.973076 18 H 3.483764 4.285316 3.844339 3.781730 2.789247 19 H 2.855857 3.843375 2.732070 3.186360 3.529607 20 H 4.123735 5.136998 4.373963 3.779056 4.052327 21 H 3.471457 4.276321 4.129985 2.988063 2.780748 22 H 2.880578 3.879272 3.134442 2.257368 3.574681 16 17 18 19 20 16 H 0.000000 17 H 1.572256 0.000000 18 H 3.100063 2.625993 0.000000 19 H 3.788248 3.796230 1.739370 0.000000 20 H 3.741092 4.206243 2.458332 2.477448 0.000000 21 H 2.197260 3.023567 2.574204 3.087709 1.745663 22 H 3.165402 4.121257 3.091160 2.511364 1.754978 21 22 21 H 0.000000 22 H 1.771560 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.599516 -0.154830 -0.012838 2 6 0 1.261233 -0.885289 -0.146026 3 6 0 -0.007782 -0.109829 0.150309 4 6 0 -1.276720 -0.850984 -0.215505 5 6 0 -2.610560 -0.127671 -0.022119 6 1 0 -3.419199 -0.767755 -0.375164 7 1 0 -2.808891 0.094317 1.026374 8 1 0 -2.659211 0.805593 -0.585363 9 1 0 -1.182267 -1.225411 -1.240569 10 1 0 -1.252909 -1.751721 0.409917 11 6 0 -0.035171 0.687693 1.422502 12 1 0 -0.909469 1.331713 1.483029 13 1 0 -0.087003 -0.026894 2.249903 14 1 0 0.866678 1.281635 1.566973 15 8 0 -0.018404 1.171172 -1.022176 16 1 0 0.780931 1.721391 -0.951061 17 1 0 -0.062430 0.827051 -1.931308 18 1 0 1.172988 -1.348386 -1.133147 19 1 0 1.238837 -1.720030 0.564779 20 1 0 3.410021 -0.845211 -0.246641 21 1 0 2.701211 0.680182 -0.713656 22 1 0 2.774848 0.219606 0.995400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9373753 1.5533837 1.5325335 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.41724 -10.45333 -10.35242 -10.34811 -10.34109 Alpha occ. eigenvalues -- -10.32400 -10.30844 -1.30277 -1.01982 -0.93241 Alpha occ. eigenvalues -- -0.90167 -0.84441 -0.80741 -0.77987 -0.75778 Alpha occ. eigenvalues -- -0.68082 -0.66133 -0.63694 -0.60400 -0.58847 Alpha occ. eigenvalues -- -0.58408 -0.57535 -0.56165 -0.55354 -0.53048 Alpha occ. eigenvalues -- -0.52274 -0.51286 -0.50869 -0.50418 Alpha virt. eigenvalues -- -0.20817 -0.17128 -0.13129 -0.11828 -0.10477 Alpha virt. eigenvalues -- -0.09419 -0.08644 -0.08016 -0.07558 -0.07090 Alpha virt. eigenvalues -- -0.06001 -0.04801 -0.04018 -0.03846 -0.03359 Alpha virt. eigenvalues -- -0.03200 -0.02710 -0.02178 -0.01114 -0.00734 Alpha virt. eigenvalues -- -0.00017 0.00606 0.01389 0.01674 0.02689 Alpha virt. eigenvalues -- 0.03518 0.05009 0.05537 0.05623 0.06219 Alpha virt. eigenvalues -- 0.06898 0.08344 0.08459 0.08927 0.09049 Alpha virt. eigenvalues -- 0.09610 0.10848 0.11142 0.11356 0.11627 Alpha virt. eigenvalues -- 0.12364 0.12739 0.13651 0.14218 0.15470 Alpha virt. eigenvalues -- 0.16711 0.17153 0.17522 0.18791 0.24841 Alpha virt. eigenvalues -- 0.25654 0.26175 0.28238 0.29362 0.31057 Alpha virt. eigenvalues -- 0.32418 0.33641 0.34722 0.35381 0.36507 Alpha virt. eigenvalues -- 0.37642 0.37820 0.38787 0.40472 0.41003 Alpha virt. eigenvalues -- 0.42226 0.43516 0.44147 0.45011 0.46463 Alpha virt. eigenvalues -- 0.46671 0.47438 0.49135 0.49460 0.51275 Alpha virt. eigenvalues -- 0.51930 0.52839 0.54896 0.55348 0.55912 Alpha virt. eigenvalues -- 0.56721 0.58831 0.59983 0.60272 0.64886 Alpha virt. eigenvalues -- 0.65536 0.67278 0.68473 0.73063 0.74815 Alpha virt. eigenvalues -- 0.75482 0.76839 0.79441 0.82447 0.82756 Alpha virt. eigenvalues -- 0.84935 0.85069 0.86331 0.88111 0.91157 Alpha virt. eigenvalues -- 0.91363 0.94338 0.95478 0.99708 1.00705 Alpha virt. eigenvalues -- 1.02704 1.03082 1.03761 1.05096 1.09601 Alpha virt. eigenvalues -- 1.11734 1.13549 1.16291 1.16530 1.20866 Alpha virt. eigenvalues -- 1.21871 1.24660 1.25719 1.27594 1.30830 Alpha virt. eigenvalues -- 1.31357 1.31798 1.32748 1.33362 1.37762 Alpha virt. eigenvalues -- 1.38231 1.41819 1.47852 1.52313 1.55503 Alpha virt. eigenvalues -- 1.56776 1.57328 1.59267 1.60161 1.65091 Alpha virt. eigenvalues -- 1.71082 1.72134 1.72281 1.73235 1.76373 Alpha virt. eigenvalues -- 1.77743 1.83821 1.86373 1.89147 1.91770 Alpha virt. eigenvalues -- 1.95075 1.99386 2.01001 2.02438 2.03567 Alpha virt. eigenvalues -- 2.05408 2.07935 2.08271 2.11311 2.12614 Alpha virt. eigenvalues -- 2.15101 2.15890 2.18008 2.19195 2.20315 Alpha virt. eigenvalues -- 2.22594 2.23110 2.25074 2.26014 2.28634 Alpha virt. eigenvalues -- 2.30201 2.30961 2.33742 2.35485 2.37912 Alpha virt. eigenvalues -- 2.39681 2.42874 2.49066 2.50483 2.54344 Alpha virt. eigenvalues -- 2.55423 2.57271 2.59167 2.61517 2.66559 Alpha virt. eigenvalues -- 2.68477 2.69017 2.69902 2.73068 2.75207 Alpha virt. eigenvalues -- 2.76637 2.82740 2.83382 2.89182 2.97357 Alpha virt. eigenvalues -- 3.03005 3.05439 3.08554 3.08656 3.10399 Alpha virt. eigenvalues -- 3.13500 3.14904 3.15265 3.19268 3.21017 Alpha virt. eigenvalues -- 3.24891 3.26486 3.28823 3.30209 3.33518 Alpha virt. eigenvalues -- 3.34351 3.37554 3.40837 3.42675 3.43983 Alpha virt. eigenvalues -- 3.44833 3.47413 3.49804 3.51250 3.51793 Alpha virt. eigenvalues -- 3.56320 3.58960 3.62392 3.69927 3.73949 Alpha virt. eigenvalues -- 3.79765 3.81975 3.90027 4.04433 4.05249 Alpha virt. eigenvalues -- 4.07634 4.08870 4.09045 4.11264 4.12272 Alpha virt. eigenvalues -- 4.15545 4.26550 4.33013 4.42690 4.45412 Alpha virt. eigenvalues -- 4.93909 5.31688 5.61096 6.70424 6.79335 Alpha virt. eigenvalues -- 6.80122 6.94398 6.96921 23.52798 23.74706 Alpha virt. eigenvalues -- 23.77622 23.85953 23.87092 23.94585 49.72234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209340 0.216860 -0.000455 -0.043996 -0.020658 0.000417 2 C 0.216860 5.449474 -0.024267 0.214341 -0.071016 0.002045 3 C -0.000455 -0.024267 5.332741 0.004664 -0.015321 0.015178 4 C -0.043996 0.214341 0.004664 5.498935 0.164953 -0.020279 5 C -0.020658 -0.071016 -0.015321 0.164953 5.273289 0.387874 6 H 0.000417 0.002045 0.015178 -0.020279 0.387874 0.506522 7 H 0.000339 -0.002625 -0.002597 -0.048434 0.414007 -0.021135 8 H -0.000202 0.004779 -0.008951 -0.034438 0.425719 -0.021469 9 H 0.000849 -0.049632 0.089430 0.301817 -0.040882 -0.005623 10 H 0.004164 -0.013323 -0.029642 0.428458 -0.020931 -0.003514 11 C -0.032595 -0.226452 0.318208 -0.363466 -0.009155 -0.000558 12 H 0.001528 0.018497 -0.035895 -0.031698 0.009478 0.000139 13 H -0.007381 -0.009804 -0.012772 -0.005876 -0.002710 -0.000028 14 H 0.013883 -0.034921 0.019426 0.031540 -0.000049 -0.000000 15 O -0.012733 -0.059400 0.097086 -0.069370 0.020818 -0.001129 16 H 0.003299 0.025372 0.000313 0.027662 -0.004455 -0.000007 17 H -0.002091 -0.004318 0.040360 -0.015328 -0.005005 0.000141 18 H -0.045934 0.329123 0.071269 -0.036839 0.004074 -0.000032 19 H -0.025418 0.396676 -0.001079 -0.007507 0.003771 -0.000010 20 H 0.412145 -0.035192 0.009039 -0.000235 0.000042 -0.000000 21 H 0.372501 0.005796 -0.014006 0.008891 0.001049 -0.000000 22 H 0.422229 -0.063291 0.022844 -0.002345 0.000513 -0.000000 7 8 9 10 11 12 1 C 0.000339 -0.000202 0.000849 0.004164 -0.032595 0.001528 2 C -0.002625 0.004779 -0.049632 -0.013323 -0.226452 0.018497 3 C -0.002597 -0.008951 0.089430 -0.029642 0.318208 -0.035895 4 C -0.048434 -0.034438 0.301817 0.428458 -0.363466 -0.031698 5 C 0.414007 0.425719 -0.040882 -0.020931 -0.009155 0.009478 6 H -0.021135 -0.021469 -0.005623 -0.003514 -0.000558 0.000139 7 H 0.533736 -0.028679 0.006429 -0.006101 0.012764 -0.001220 8 H -0.028679 0.527668 -0.004300 0.005284 -0.016559 -0.000115 9 H 0.006429 -0.004300 0.555595 -0.025457 0.036388 -0.000207 10 H -0.006101 0.005284 -0.025457 0.505885 -0.023987 0.000203 11 C 0.012764 -0.016559 0.036388 -0.023987 5.685161 0.419190 12 H -0.001220 -0.000115 -0.000207 0.000203 0.419190 0.486192 13 H -0.000272 0.000025 -0.000199 -0.000897 0.410442 -0.017374 14 H 0.000330 -0.000117 -0.000103 -0.000118 0.347761 -0.021891 15 O -0.002126 0.008020 -0.009892 0.006806 -0.027538 -0.001328 16 H 0.000058 0.000096 0.001175 -0.000217 -0.025279 -0.000744 17 H 0.000158 -0.001655 0.000617 -0.000289 0.010299 0.000414 18 H 0.000043 0.000049 0.005690 -0.000223 0.023283 -0.000102 19 H 0.000003 -0.000024 0.000328 0.001087 -0.019900 -0.000123 20 H 0.000000 0.000001 -0.000030 -0.000012 0.003813 0.000007 21 H -0.000001 -0.000017 0.000038 -0.000023 -0.021749 -0.000172 22 H 0.000001 0.000003 0.000046 -0.000001 -0.001325 0.000283 13 14 15 16 17 18 1 C -0.007381 0.013883 -0.012733 0.003299 -0.002091 -0.045934 2 C -0.009804 -0.034921 -0.059400 0.025372 -0.004318 0.329123 3 C -0.012772 0.019426 0.097086 0.000313 0.040360 0.071269 4 C -0.005876 0.031540 -0.069370 0.027662 -0.015328 -0.036839 5 C -0.002710 -0.000049 0.020818 -0.004455 -0.005005 0.004074 6 H -0.000028 -0.000000 -0.001129 -0.000007 0.000141 -0.000032 7 H -0.000272 0.000330 -0.002126 0.000058 0.000158 0.000043 8 H 0.000025 -0.000117 0.008020 0.000096 -0.001655 0.000049 9 H -0.000199 -0.000103 -0.009892 0.001175 0.000617 0.005690 10 H -0.000897 -0.000118 0.006806 -0.000217 -0.000289 -0.000223 11 C 0.410442 0.347761 -0.027538 -0.025279 0.010299 0.023283 12 H -0.017374 -0.021891 -0.001328 -0.000744 0.000414 -0.000102 13 H 0.470141 -0.017625 0.004721 -0.000167 -0.000199 -0.000174 14 H -0.017625 0.515395 -0.005646 0.000683 0.000844 -0.000097 15 O 0.004721 -0.005646 7.660581 0.328417 0.326932 -0.012005 16 H -0.000167 0.000683 0.328417 0.337466 -0.024789 -0.000667 17 H -0.000199 0.000844 0.326932 -0.024789 0.341146 0.000347 18 H -0.000174 -0.000097 -0.012005 -0.000667 0.000347 0.549829 19 H -0.000913 -0.000181 0.006415 0.000035 -0.000455 -0.027926 20 H 0.000000 0.000084 -0.000405 -0.000154 0.000138 -0.004133 21 H 0.000005 -0.001279 0.011153 0.003646 -0.003381 -0.006597 22 H 0.000041 0.000465 -0.002852 -0.000719 0.000288 0.006192 19 20 21 22 1 C -0.025418 0.412145 0.372501 0.422229 2 C 0.396676 -0.035192 0.005796 -0.063291 3 C -0.001079 0.009039 -0.014006 0.022844 4 C -0.007507 -0.000235 0.008891 -0.002345 5 C 0.003771 0.000042 0.001049 0.000513 6 H -0.000010 -0.000000 -0.000000 -0.000000 7 H 0.000003 0.000000 -0.000001 0.000001 8 H -0.000024 0.000001 -0.000017 0.000003 9 H 0.000328 -0.000030 0.000038 0.000046 10 H 0.001087 -0.000012 -0.000023 -0.000001 11 C -0.019900 0.003813 -0.021749 -0.001325 12 H -0.000123 0.000007 -0.000172 0.000283 13 H -0.000913 0.000000 0.000005 0.000041 14 H -0.000181 0.000084 -0.001279 0.000465 15 O 0.006415 -0.000405 0.011153 -0.002852 16 H 0.000035 -0.000154 0.003646 -0.000719 17 H -0.000455 0.000138 -0.003381 0.000288 18 H -0.027926 -0.004133 -0.006597 0.006192 19 H 0.504548 -0.003605 0.005840 -0.006035 20 H -0.003605 0.487418 -0.021324 -0.019787 21 H 0.005840 -0.021324 0.589199 -0.032299 22 H -0.006035 -0.019787 -0.032299 0.522286 Mulliken charges: 1 1 C -0.466092 2 C -0.068720 3 C 0.124427 4 C -0.001451 5 C -0.515405 6 H 0.161469 7 H 0.145323 8 H 0.144884 9 H 0.137924 10 H 0.172851 11 C -0.498744 12 H 0.174935 13 H 0.191014 14 H 0.151616 15 O -0.266522 16 H 0.328976 17 H 0.335827 18 H 0.144830 19 H 0.174472 20 H 0.172193 21 H 0.102730 22 H 0.153463 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037706 2 C 0.250583 3 C 0.124427 4 C 0.309324 5 C -0.063729 11 C 0.018821 15 O 0.398280 Electronic spatial extent (au): = 958.0603 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2178 Y= 1.0412 Z= -1.8100 Tot= 2.4173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5593 YY= -37.9039 ZZ= -34.6449 XY= 2.3225 XZ= -0.9753 YZ= -2.7434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1434 YY= -2.2012 ZZ= 1.0578 XY= 2.3225 XZ= -0.9753 YZ= -2.7434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4444 YYY= 9.6436 ZZZ= -14.1825 XYY= 5.5238 XXY= -2.4015 XXZ= -2.3756 XZZ= 0.5646 YZZ= 8.1001 YYZ= -4.9293 XYZ= -2.6925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.3848 YYYY= -204.0482 ZZZZ= -179.0068 XXXY= -1.0354 XXXZ= 0.5234 YYYX= 9.6846 YYYZ= -15.6988 ZZZX= -0.6703 ZZZY= -17.2814 XXYY= -158.7032 XXZZ= -168.2057 YYZZ= -63.2003 XXYZ= -0.0273 YYXZ= -5.0085 ZZXY= 2.8985 N-N= 3.493669491704D+02 E-N=-1.414557056623D+03 KE= 3.112793111842D+02 B after Tr= -0.009748 0.026792 0.012196 Rot= 0.999997 0.001011 0.000299 0.002090 Ang= 0.27 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 C,3,B10,2,A9,1,D8,0 H,11,B11,3,A10,2,D9,0 H,11,B12,3,A11,2,D10,0 H,11,B13,3,A12,2,D11,0 O,3,B14,2,A13,1,D12,0 H,15,B15,3,A14,2,D13,0 H,15,B16,3,A15,2,D14,0 H,2,B17,1,A16,3,D15,0 H,2,B18,1,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53046045 B2=1.51642734 B3=1.51437526 B4=1.5296112 B5=1.09006668 B6=1.08993156 B7=1.09114315 B8=1.09538713 B9=1.0968345 B10=1.50175541 B11=1.08757558 B12=1.09449222 B13=1.08948217 B14=1.73660534 B15=0.97300327 B16=0.97307643 B17=1.09391669 B18=1.09660279 B19=1.09005026 B20=1.09486664 B21=1.08971905 A1=118.07907309 A2=113.81212333 A3=117.95076438 A4=109.16340343 A5=112.12385727 A6=112.21430331 A7=108.7289919 A8=104.23996723 A9=116.89627155 A10=112.10345563 A11=107.13033648 A12=112.75243986 A13=104.50079121 A14=111.2696465 A15=111.72827984 A16=110.55583519 A17=108.95098658 A18=109.22213824 A19=112.92458908 A20=112.65666507 D1=171.01322507 D2=-176.96784181 D3=177.12715488 D4=-64.20398693 D5=57.96755477 D6=-49.78080395 D7=61.28868462 D8=-48.22912592 D9=171.04284204 D10=-70.83714127 D11=46.80047673 D12=61.63480958 D13=-58.24205636 D14=62.28611627 D15=126.42980123 D16=-118.5145248 D17=179.37894973 D18=-62.87223269 D19=60.31815918 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H15O1(1+)\ESSELMAN\10 -Sep-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H15O(+1) protonated 3- methyl-3-pentanol\\1,1\C,-0.1485341887,-0.0014482541,-0.0197325143\C,0 .0159152096,-0.0397102285,1.5013860207\C,1.417996024,-0.167594091,2.06 47393687\C,1.4932477046,0.0192519589,3.5656584723\C,2.8730234587,-0.01 99857288,4.224740934\H,2.7660322254,0.1794485177,5.2910543188\H,3.3480 036613,-0.9958863722,4.124928325\H,3.5476332319,0.733254348,3.81471117 05\H,0.9604995004,0.9383119544,3.8328307665\H,0.8698006228,-0.78771413 98,3.9695958069\C,2.2931685969,-1.2349214948,1.4730008411\H,3.32164364 ,-1.1588823199,1.8183669679\H,1.8972709495,-2.1987910882,1.8078645058\ H,2.2731208094,-1.240308421,0.3837164618\O,2.241726914,1.2563813483,1. 5083586865\H,2.2329910195,1.3123613234,0.5370063917\H,1.8332401782,2.0 680440121,1.8565253715\H,-0.4757388867,0.8217727095,1.962663715\H,-0.5 132782377,-0.9158701446,1.894877795\H,-1.2075982381,0.081057023,-0.264 243833\H,0.3369396053,0.8655360234,-0.479500307\H,0.2258552733,-0.9023 511232,-0.5052159321\\Version=ES64L-G16RevC.01\State=1-A\HF=-312.72931 22\RMSD=3.933e-09\RMSF=3.242e-06\Dipole=-0.0735658,0.7874998,-0.528130 5\Quadrupole=-2.7492808,1.5545447,1.1947361,0.4711793,1.0091948,-1.653 881\PG=C01 [X(C6H15O1)]\\@ The archive entry for this job was punched. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 1 hours 22 minutes 44.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 16.6 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 14:29:41 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-1704971/273828/Gau-404368.chk" ----------------------------------------- C6H15O(+1) protonated 3-methyl-3-pentanol ----------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1485341887,-0.0014482541,-0.0197325143 C,0,0.0159152096,-0.0397102285,1.5013860207 C,0,1.417996024,-0.167594091,2.0647393687 C,0,1.4932477046,0.0192519589,3.5656584723 C,0,2.8730234587,-0.0199857288,4.224740934 H,0,2.7660322254,0.1794485177,5.2910543188 H,0,3.3480036613,-0.9958863722,4.124928325 H,0,3.5476332319,0.733254348,3.8147111705 H,0,0.9604995004,0.9383119544,3.8328307665 H,0,0.8698006228,-0.7877141398,3.9695958069 C,0,2.2931685969,-1.2349214948,1.4730008411 H,0,3.32164364,-1.1588823199,1.8183669679 H,0,1.8972709495,-2.1987910882,1.8078645058 H,0,2.2731208094,-1.240308421,0.3837164618 O,0,2.241726914,1.2563813483,1.5083586865 H,0,2.2329910195,1.3123613234,0.5370063917 H,0,1.8332401782,2.0680440121,1.8565253715 H,0,-0.4757388867,0.8217727095,1.962663715 H,0,-0.5132782377,-0.9158701446,1.894877795 H,0,-1.2075982381,0.081057023,-0.264243833 H,0,0.3369396053,0.8655360234,-0.479500307 H,0,0.2258552733,-0.9023511232,-0.5052159321 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5164 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0966 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.7366 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5296 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0911 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0876 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0895 calculate D2E/DX2 analytically ! ! R20 R(15,16) 0.973 calculate D2E/DX2 analytically ! ! R21 R(15,17) 0.9731 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 109.2221 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 112.9246 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 112.6567 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 106.0618 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.2439 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 108.3748 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0791 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 110.5558 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 108.951 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 108.9846 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 104.2115 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 105.1301 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.8121 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 116.8963 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 104.5008 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 116.6963 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 101.1161 calculate D2E/DX2 analytically ! ! A18 A(11,3,15) 100.376 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.9508 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 108.729 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 104.24 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 110.8021 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.5829 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 104.5378 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.1634 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 112.1239 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.2143 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.2277 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.5763 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.3159 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 112.1035 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.1303 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.7524 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 107.847 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.5875 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 107.1508 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 111.2696 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 111.7283 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 107.7843 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.3789 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,18) -54.1912 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,19) 60.8644 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) -62.8722 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,18) 63.5576 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,19) 178.6132 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 60.3182 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,18) -173.252 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,19) -58.1964 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 171.0132 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -48.2291 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 61.6348 calculate D2E/DX2 analytically ! ! D13 D(18,2,3,4) 43.8287 calculate D2E/DX2 analytically ! ! D14 D(18,2,3,11) -175.4137 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,15) -65.5497 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,4) -68.0021 calculate D2E/DX2 analytically ! ! D17 D(19,2,3,11) 72.7556 calculate D2E/DX2 analytically ! ! D18 D(19,2,3,15) -177.3805 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -176.9678 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -49.7808 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 61.2887 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 42.1921 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 169.3792 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -79.5513 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -65.5213 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,9) 61.6658 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) 172.7353 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) 171.0428 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,13) -70.8371 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,14) 46.8005 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,12) -49.3336 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,13) 68.7864 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,14) -173.576 calculate D2E/DX2 analytically ! ! D34 D(15,3,11,12) 58.8138 calculate D2E/DX2 analytically ! ! D35 D(15,3,11,13) 176.9339 calculate D2E/DX2 analytically ! ! D36 D(15,3,11,14) -65.4285 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,16) -58.2421 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,17) 62.2861 calculate D2E/DX2 analytically ! ! D39 D(4,3,15,16) -176.6544 calculate D2E/DX2 analytically ! ! D40 D(4,3,15,17) -56.1262 calculate D2E/DX2 analytically ! ! D41 D(11,3,15,16) 63.2503 calculate D2E/DX2 analytically ! ! D42 D(11,3,15,17) -176.2215 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 177.1272 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,7) -64.204 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,8) 57.9676 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) 50.9401 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,7) 169.609 calculate D2E/DX2 analytically ! ! D48 D(9,4,5,8) -68.2195 calculate D2E/DX2 analytically ! ! D49 D(10,4,5,6) -63.9046 calculate D2E/DX2 analytically ! ! D50 D(10,4,5,7) 54.7643 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,8) 176.9358 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 -0.148534 -0.001448 -0.019733 2 6 0 0.015915 -0.039710 1.501386 3 6 0 1.417996 -0.167594 2.064739 4 6 0 1.493248 0.019252 3.565658 5 6 0 2.873023 -0.019986 4.224741 6 1 0 2.766032 0.179449 5.291054 7 1 0 3.348004 -0.995886 4.124928 8 1 0 3.547633 0.733254 3.814711 9 1 0 0.960500 0.938312 3.832831 10 1 0 0.869801 -0.787714 3.969596 11 6 0 2.293169 -1.234921 1.473001 12 1 0 3.321644 -1.158882 1.818367 13 1 0 1.897271 -2.198791 1.807865 14 1 0 2.273121 -1.240308 0.383716 15 8 0 2.241727 1.256381 1.508359 16 1 0 2.232991 1.312361 0.537006 17 1 0 1.833240 2.068044 1.856525 18 1 0 -0.475739 0.821773 1.962664 19 1 0 -0.513278 -0.915870 1.894878 20 1 0 -1.207598 0.081057 -0.264244 21 1 0 0.336940 0.865536 -0.479500 22 1 0 0.225855 -0.902351 -0.505216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530460 0.000000 3 C 2.612785 1.516427 0.000000 4 C 3.943464 2.539135 1.514375 0.000000 5 C 5.210154 3.947166 2.608544 1.529611 0.000000 6 H 6.060683 4.687511 3.513794 2.150031 1.090067 7 H 5.512975 4.347420 2.942002 2.187100 1.089932 8 H 5.376281 4.292083 2.899877 2.189138 1.091143 9 H 4.117687 2.698963 2.135059 1.095387 2.174782 10 H 4.191654 2.716742 2.076908 1.096834 2.160418 11 C 3.116347 2.572007 1.501755 2.567497 3.063393 12 H 4.093946 3.504406 2.160376 2.789993 2.699811 13 H 3.514789 2.880114 2.102725 2.858809 3.397143 14 H 2.749902 2.790269 2.169745 3.509907 4.074621 15 O 3.103312 2.575682 1.736605 2.514596 3.066982 16 H 2.776277 2.770117 2.277818 3.375216 3.972930 17 H 3.424992 2.805605 2.283388 2.689662 3.324073 18 H 2.171325 1.093917 2.139041 2.662807 4.127924 19 H 2.152891 1.096603 2.078122 2.773465 4.206888 20 H 1.090050 2.151515 3.518485 4.686848 6.067344 21 H 1.094867 2.201463 2.951135 4.291451 5.417172 22 H 1.089719 2.194237 2.926728 4.362070 5.491681 6 7 8 9 10 6 H 0.000000 7 H 1.754979 0.000000 8 H 1.759884 1.768054 0.000000 9 H 2.441769 3.086522 2.595311 0.000000 10 H 2.505464 2.491777 3.083524 1.733810 0.000000 11 C 4.098972 2.864007 3.306207 3.473866 2.908429 12 H 3.762897 2.312464 2.759827 3.745836 3.282847 13 H 4.306203 2.986702 3.917655 3.849603 2.778474 14 H 5.132313 3.900228 4.158252 4.285528 3.877200 15 O 3.967804 3.625327 2.701539 2.673178 3.481120 16 H 4.916157 4.409586 3.578687 3.552690 4.248679 17 H 4.029005 4.102174 2.924944 2.437982 3.680847 18 H 4.690399 4.753975 4.430061 2.360908 2.903223 19 H 4.846402 4.459711 4.785016 3.060339 2.496755 20 H 6.830868 6.417020 6.298846 4.713974 4.795388 21 H 6.298453 5.807940 5.363423 4.357789 4.776153 22 H 6.420244 5.585230 5.689568 4.769318 4.522361 11 12 13 14 15 11 C 0.000000 12 H 1.087576 0.000000 13 H 1.094492 1.763621 0.000000 14 H 1.089482 1.778835 1.757313 0.000000 15 O 2.492085 2.663799 3.485193 2.738479 0.000000 16 H 2.714472 2.988996 3.749131 2.557583 0.973003 17 H 3.356815 3.553851 4.267593 3.647994 0.973076 18 H 3.483764 4.285316 3.844339 3.781730 2.789247 19 H 2.855857 3.843375 2.732070 3.186360 3.529607 20 H 4.123735 5.136998 4.373963 3.779056 4.052327 21 H 3.471457 4.276321 4.129985 2.988063 2.780748 22 H 2.880578 3.879272 3.134442 2.257368 3.574681 16 17 18 19 20 16 H 0.000000 17 H 1.572256 0.000000 18 H 3.100063 2.625993 0.000000 19 H 3.788248 3.796230 1.739370 0.000000 20 H 3.741092 4.206243 2.458332 2.477448 0.000000 21 H 2.197260 3.023567 2.574204 3.087709 1.745663 22 H 3.165402 4.121257 3.091160 2.511364 1.754978 21 22 21 H 0.000000 22 H 1.771560 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 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 2.599516 -0.154830 -0.012838 2 6 0 1.261233 -0.885289 -0.146026 3 6 0 -0.007782 -0.109829 0.150309 4 6 0 -1.276720 -0.850984 -0.215505 5 6 0 -2.610560 -0.127671 -0.022119 6 1 0 -3.419199 -0.767755 -0.375164 7 1 0 -2.808891 0.094317 1.026374 8 1 0 -2.659211 0.805593 -0.585363 9 1 0 -1.182267 -1.225411 -1.240569 10 1 0 -1.252909 -1.751721 0.409917 11 6 0 -0.035171 0.687693 1.422502 12 1 0 -0.909469 1.331713 1.483029 13 1 0 -0.087003 -0.026894 2.249903 14 1 0 0.866678 1.281635 1.566973 15 8 0 -0.018404 1.171172 -1.022176 16 1 0 0.780931 1.721391 -0.951061 17 1 0 -0.062430 0.827051 -1.931308 18 1 0 1.172988 -1.348386 -1.133147 19 1 0 1.238837 -1.720030 0.564779 20 1 0 3.410021 -0.845211 -0.246641 21 1 0 2.701211 0.680182 -0.713656 22 1 0 2.774848 0.219606 0.995400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9373753 1.5533837 1.5325335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3669491704 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273828/Gau-404368.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) = -312.729312210 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 279 NOA= 29 NOB= 29 NVA= 250 NVB= 250 **** Warning!!: The largest alpha MO coefficient is 0.73136696D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=780848529. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.05D-14 1.45D-09 XBig12= 4.75D+01 2.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.45D-09 XBig12= 2.79D+00 2.45D-01. 66 vectors produced by pass 2 Test12= 1.05D-14 1.45D-09 XBig12= 2.13D-02 1.77D-02. 66 vectors produced by pass 3 Test12= 1.05D-14 1.45D-09 XBig12= 4.07D-05 6.57D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.45D-09 XBig12= 4.75D-08 1.93D-05. 27 vectors produced by pass 5 Test12= 1.05D-14 1.45D-09 XBig12= 3.48D-11 4.90D-07. 5 vectors produced by pass 6 Test12= 1.05D-14 1.45D-09 XBig12= 2.38D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 362 with 69 vectors. Isotropic polarizability for W= 0.000000 75.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.41724 -10.45333 -10.35242 -10.34811 -10.34109 Alpha occ. eigenvalues -- -10.32400 -10.30844 -1.30277 -1.01982 -0.93241 Alpha occ. eigenvalues -- -0.90167 -0.84441 -0.80741 -0.77987 -0.75778 Alpha occ. eigenvalues -- -0.68082 -0.66133 -0.63694 -0.60400 -0.58847 Alpha occ. eigenvalues -- -0.58408 -0.57535 -0.56165 -0.55354 -0.53048 Alpha occ. eigenvalues -- -0.52274 -0.51286 -0.50869 -0.50418 Alpha virt. eigenvalues -- -0.20817 -0.17128 -0.13129 -0.11828 -0.10477 Alpha virt. eigenvalues -- -0.09419 -0.08644 -0.08016 -0.07558 -0.07090 Alpha virt. eigenvalues -- -0.06001 -0.04801 -0.04018 -0.03846 -0.03359 Alpha virt. eigenvalues -- -0.03200 -0.02710 -0.02178 -0.01114 -0.00734 Alpha virt. eigenvalues -- -0.00017 0.00606 0.01389 0.01674 0.02689 Alpha virt. eigenvalues -- 0.03518 0.05009 0.05537 0.05623 0.06219 Alpha virt. eigenvalues -- 0.06898 0.08344 0.08459 0.08927 0.09049 Alpha virt. eigenvalues -- 0.09610 0.10848 0.11142 0.11356 0.11627 Alpha virt. eigenvalues -- 0.12364 0.12739 0.13651 0.14218 0.15470 Alpha virt. eigenvalues -- 0.16711 0.17153 0.17522 0.18791 0.24841 Alpha virt. eigenvalues -- 0.25654 0.26175 0.28238 0.29362 0.31057 Alpha virt. eigenvalues -- 0.32418 0.33641 0.34722 0.35381 0.36507 Alpha virt. eigenvalues -- 0.37642 0.37820 0.38787 0.40472 0.41003 Alpha virt. eigenvalues -- 0.42226 0.43516 0.44147 0.45011 0.46463 Alpha virt. eigenvalues -- 0.46671 0.47438 0.49135 0.49460 0.51275 Alpha virt. eigenvalues -- 0.51930 0.52839 0.54896 0.55348 0.55912 Alpha virt. eigenvalues -- 0.56721 0.58831 0.59983 0.60272 0.64886 Alpha virt. eigenvalues -- 0.65536 0.67278 0.68473 0.73063 0.74815 Alpha virt. eigenvalues -- 0.75482 0.76839 0.79441 0.82447 0.82756 Alpha virt. eigenvalues -- 0.84935 0.85069 0.86331 0.88111 0.91157 Alpha virt. eigenvalues -- 0.91363 0.94338 0.95478 0.99708 1.00705 Alpha virt. eigenvalues -- 1.02704 1.03082 1.03761 1.05096 1.09601 Alpha virt. eigenvalues -- 1.11734 1.13549 1.16291 1.16530 1.20866 Alpha virt. eigenvalues -- 1.21871 1.24660 1.25719 1.27594 1.30830 Alpha virt. eigenvalues -- 1.31357 1.31798 1.32748 1.33362 1.37762 Alpha virt. eigenvalues -- 1.38231 1.41819 1.47852 1.52313 1.55503 Alpha virt. eigenvalues -- 1.56776 1.57328 1.59267 1.60161 1.65091 Alpha virt. eigenvalues -- 1.71082 1.72134 1.72281 1.73235 1.76373 Alpha virt. eigenvalues -- 1.77743 1.83821 1.86373 1.89147 1.91770 Alpha virt. eigenvalues -- 1.95075 1.99386 2.01001 2.02438 2.03567 Alpha virt. eigenvalues -- 2.05408 2.07935 2.08271 2.11311 2.12614 Alpha virt. eigenvalues -- 2.15101 2.15890 2.18008 2.19195 2.20315 Alpha virt. eigenvalues -- 2.22594 2.23110 2.25074 2.26014 2.28634 Alpha virt. eigenvalues -- 2.30201 2.30961 2.33742 2.35485 2.37912 Alpha virt. eigenvalues -- 2.39681 2.42874 2.49066 2.50483 2.54344 Alpha virt. eigenvalues -- 2.55423 2.57271 2.59167 2.61517 2.66559 Alpha virt. eigenvalues -- 2.68477 2.69017 2.69902 2.73068 2.75207 Alpha virt. eigenvalues -- 2.76637 2.82740 2.83382 2.89182 2.97357 Alpha virt. eigenvalues -- 3.03005 3.05439 3.08554 3.08656 3.10399 Alpha virt. eigenvalues -- 3.13500 3.14904 3.15265 3.19268 3.21017 Alpha virt. eigenvalues -- 3.24891 3.26486 3.28823 3.30209 3.33518 Alpha virt. eigenvalues -- 3.34351 3.37554 3.40837 3.42675 3.43983 Alpha virt. eigenvalues -- 3.44833 3.47413 3.49804 3.51250 3.51793 Alpha virt. eigenvalues -- 3.56320 3.58960 3.62392 3.69927 3.73949 Alpha virt. eigenvalues -- 3.79765 3.81975 3.90027 4.04433 4.05249 Alpha virt. eigenvalues -- 4.07634 4.08870 4.09045 4.11264 4.12272 Alpha virt. eigenvalues -- 4.15545 4.26550 4.33013 4.42690 4.45412 Alpha virt. eigenvalues -- 4.93909 5.31688 5.61096 6.70424 6.79335 Alpha virt. eigenvalues -- 6.80122 6.94398 6.96921 23.52798 23.74706 Alpha virt. eigenvalues -- 23.77622 23.85953 23.87092 23.94585 49.72234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209340 0.216860 -0.000455 -0.043996 -0.020658 0.000417 2 C 0.216860 5.449475 -0.024268 0.214341 -0.071016 0.002045 3 C -0.000455 -0.024268 5.332741 0.004664 -0.015321 0.015178 4 C -0.043996 0.214341 0.004664 5.498935 0.164953 -0.020279 5 C -0.020658 -0.071016 -0.015321 0.164953 5.273289 0.387874 6 H 0.000417 0.002045 0.015178 -0.020279 0.387874 0.506522 7 H 0.000339 -0.002625 -0.002597 -0.048434 0.414007 -0.021135 8 H -0.000202 0.004779 -0.008951 -0.034438 0.425719 -0.021469 9 H 0.000849 -0.049632 0.089430 0.301817 -0.040882 -0.005623 10 H 0.004164 -0.013323 -0.029642 0.428458 -0.020931 -0.003514 11 C -0.032595 -0.226452 0.318208 -0.363466 -0.009155 -0.000558 12 H 0.001528 0.018497 -0.035895 -0.031698 0.009478 0.000139 13 H -0.007381 -0.009804 -0.012772 -0.005876 -0.002710 -0.000028 14 H 0.013883 -0.034921 0.019426 0.031540 -0.000049 -0.000000 15 O -0.012733 -0.059400 0.097086 -0.069370 0.020818 -0.001129 16 H 0.003299 0.025372 0.000313 0.027662 -0.004455 -0.000007 17 H -0.002091 -0.004318 0.040360 -0.015328 -0.005005 0.000141 18 H -0.045934 0.329123 0.071269 -0.036839 0.004074 -0.000032 19 H -0.025418 0.396676 -0.001079 -0.007507 0.003771 -0.000010 20 H 0.412145 -0.035192 0.009039 -0.000235 0.000042 -0.000000 21 H 0.372501 0.005796 -0.014006 0.008891 0.001049 -0.000000 22 H 0.422229 -0.063291 0.022844 -0.002345 0.000513 -0.000000 7 8 9 10 11 12 1 C 0.000339 -0.000202 0.000849 0.004164 -0.032595 0.001528 2 C -0.002625 0.004779 -0.049632 -0.013323 -0.226452 0.018497 3 C -0.002597 -0.008951 0.089430 -0.029642 0.318208 -0.035895 4 C -0.048434 -0.034438 0.301817 0.428458 -0.363466 -0.031698 5 C 0.414007 0.425719 -0.040882 -0.020931 -0.009155 0.009478 6 H -0.021135 -0.021469 -0.005623 -0.003514 -0.000558 0.000139 7 H 0.533736 -0.028679 0.006429 -0.006101 0.012764 -0.001220 8 H -0.028679 0.527668 -0.004300 0.005284 -0.016559 -0.000115 9 H 0.006429 -0.004300 0.555595 -0.025457 0.036388 -0.000207 10 H -0.006101 0.005284 -0.025457 0.505885 -0.023987 0.000203 11 C 0.012764 -0.016559 0.036388 -0.023987 5.685161 0.419190 12 H -0.001220 -0.000115 -0.000207 0.000203 0.419190 0.486192 13 H -0.000272 0.000025 -0.000199 -0.000897 0.410442 -0.017374 14 H 0.000330 -0.000117 -0.000103 -0.000118 0.347761 -0.021891 15 O -0.002126 0.008020 -0.009892 0.006806 -0.027538 -0.001328 16 H 0.000058 0.000096 0.001175 -0.000217 -0.025279 -0.000744 17 H 0.000158 -0.001655 0.000617 -0.000289 0.010299 0.000414 18 H 0.000043 0.000049 0.005690 -0.000223 0.023283 -0.000102 19 H 0.000003 -0.000024 0.000328 0.001087 -0.019900 -0.000123 20 H 0.000000 0.000001 -0.000030 -0.000012 0.003813 0.000007 21 H -0.000001 -0.000017 0.000038 -0.000023 -0.021749 -0.000172 22 H 0.000001 0.000003 0.000046 -0.000001 -0.001325 0.000283 13 14 15 16 17 18 1 C -0.007381 0.013883 -0.012733 0.003299 -0.002091 -0.045934 2 C -0.009804 -0.034921 -0.059400 0.025372 -0.004318 0.329123 3 C -0.012772 0.019426 0.097086 0.000313 0.040360 0.071269 4 C -0.005876 0.031540 -0.069370 0.027662 -0.015328 -0.036839 5 C -0.002710 -0.000049 0.020818 -0.004455 -0.005005 0.004074 6 H -0.000028 -0.000000 -0.001129 -0.000007 0.000141 -0.000032 7 H -0.000272 0.000330 -0.002126 0.000058 0.000158 0.000043 8 H 0.000025 -0.000117 0.008020 0.000096 -0.001655 0.000049 9 H -0.000199 -0.000103 -0.009892 0.001175 0.000617 0.005690 10 H -0.000897 -0.000118 0.006806 -0.000217 -0.000289 -0.000223 11 C 0.410442 0.347761 -0.027538 -0.025279 0.010299 0.023283 12 H -0.017374 -0.021891 -0.001328 -0.000744 0.000414 -0.000102 13 H 0.470141 -0.017625 0.004721 -0.000167 -0.000199 -0.000174 14 H -0.017625 0.515395 -0.005646 0.000683 0.000844 -0.000097 15 O 0.004721 -0.005646 7.660581 0.328417 0.326932 -0.012005 16 H -0.000167 0.000683 0.328417 0.337466 -0.024789 -0.000667 17 H -0.000199 0.000844 0.326932 -0.024789 0.341146 0.000347 18 H -0.000174 -0.000097 -0.012005 -0.000667 0.000347 0.549829 19 H -0.000913 -0.000181 0.006415 0.000035 -0.000455 -0.027926 20 H 0.000000 0.000084 -0.000405 -0.000154 0.000138 -0.004133 21 H 0.000005 -0.001279 0.011153 0.003646 -0.003381 -0.006597 22 H 0.000041 0.000465 -0.002852 -0.000719 0.000288 0.006192 19 20 21 22 1 C -0.025418 0.412145 0.372501 0.422229 2 C 0.396676 -0.035192 0.005796 -0.063291 3 C -0.001079 0.009039 -0.014006 0.022844 4 C -0.007507 -0.000235 0.008891 -0.002345 5 C 0.003771 0.000042 0.001049 0.000513 6 H -0.000010 -0.000000 -0.000000 -0.000000 7 H 0.000003 0.000000 -0.000001 0.000001 8 H -0.000024 0.000001 -0.000017 0.000003 9 H 0.000328 -0.000030 0.000038 0.000046 10 H 0.001087 -0.000012 -0.000023 -0.000001 11 C -0.019900 0.003813 -0.021749 -0.001325 12 H -0.000123 0.000007 -0.000172 0.000283 13 H -0.000913 0.000000 0.000005 0.000041 14 H -0.000181 0.000084 -0.001279 0.000465 15 O 0.006415 -0.000405 0.011153 -0.002852 16 H 0.000035 -0.000154 0.003646 -0.000719 17 H -0.000455 0.000138 -0.003381 0.000288 18 H -0.027926 -0.004133 -0.006597 0.006192 19 H 0.504548 -0.003605 0.005840 -0.006035 20 H -0.003605 0.487418 -0.021324 -0.019787 21 H 0.005840 -0.021324 0.589199 -0.032299 22 H -0.006035 -0.019787 -0.032299 0.522286 Mulliken charges: 1 1 C -0.466092 2 C -0.068720 3 C 0.124427 4 C -0.001451 5 C -0.515405 6 H 0.161469 7 H 0.145323 8 H 0.144884 9 H 0.137924 10 H 0.172851 11 C -0.498744 12 H 0.174935 13 H 0.191014 14 H 0.151616 15 O -0.266522 16 H 0.328976 17 H 0.335827 18 H 0.144830 19 H 0.174472 20 H 0.172193 21 H 0.102730 22 H 0.153464 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037706 2 C 0.250582 3 C 0.124427 4 C 0.309324 5 C -0.063729 11 C 0.018821 15 O 0.398280 APT charges: 1 1 C 0.038983 2 C -0.038041 3 C 0.768187 4 C -0.026416 5 C 0.038167 6 H 0.025053 7 H 0.013809 8 H 0.008260 9 H -0.008641 10 H 0.034916 11 C -0.118344 12 H 0.053492 13 H 0.072052 14 H 0.037132 15 O -0.619126 16 H 0.334057 17 H 0.323846 18 H -0.002655 19 H 0.035555 20 H 0.033305 21 H -0.020933 22 H 0.017343 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.068697 2 C -0.005140 3 C 0.768187 4 C -0.000141 5 C 0.085288 11 C 0.044332 15 O 0.038777 Electronic spatial extent (au): = 958.0603 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2178 Y= 1.0412 Z= -1.8100 Tot= 2.4173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5593 YY= -37.9039 ZZ= -34.6449 XY= 2.3225 XZ= -0.9753 YZ= -2.7434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1434 YY= -2.2012 ZZ= 1.0578 XY= 2.3225 XZ= -0.9753 YZ= -2.7434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4444 YYY= 9.6436 ZZZ= -14.1825 XYY= 5.5238 XXY= -2.4015 XXZ= -2.3756 XZZ= 0.5646 YZZ= 8.1001 YYZ= -4.9293 XYZ= -2.6925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.3849 YYYY= -204.0482 ZZZZ= -179.0068 XXXY= -1.0354 XXXZ= 0.5234 YYYX= 9.6846 YYYZ= -15.6988 ZZZX= -0.6703 ZZZY= -17.2814 XXYY= -158.7032 XXZZ= -168.2057 YYZZ= -63.2004 XXYZ= -0.0273 YYXZ= -5.0085 ZZXY= 2.8985 N-N= 3.493669491704D+02 E-N=-1.414557054400D+03 KE= 3.112793106972D+02 Exact polarizability: 85.014 0.605 70.256 -0.119 0.093 70.621 Approx polarizability: 102.666 1.075 104.489 0.175 -3.232 104.666 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 --- -0.0001 0.0007 0.0008 4.4783 10.7075 11.7785 Low frequencies --- 82.8756 95.9205 124.1986 Diagonal vibrational polarizability: 31.8119530 74.0770502 49.3508910 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 -- 82.8682 95.9059 124.1918 Red. masses -- 1.7571 1.6632 1.1438 Frc consts -- 0.0071 0.0090 0.0104 IR Inten -- 0.4977 7.9291 41.6466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.18 0.00 -0.03 0.04 0.01 -0.01 -0.03 2 6 0.00 0.03 -0.10 -0.00 -0.01 0.03 0.00 -0.00 -0.00 3 6 0.01 0.00 -0.03 -0.00 0.01 -0.03 0.00 -0.02 0.02 4 6 -0.00 -0.01 0.03 0.00 0.03 -0.09 0.00 -0.02 0.04 5 6 0.00 -0.01 0.04 -0.01 -0.06 0.16 0.01 0.02 -0.06 6 1 -0.01 -0.03 0.10 -0.01 0.01 0.04 0.01 -0.02 0.02 7 1 0.03 0.04 0.04 0.04 -0.34 0.23 -0.00 0.17 -0.09 8 1 -0.02 -0.03 0.00 -0.06 0.08 0.40 0.03 -0.06 -0.19 9 1 -0.03 -0.05 0.04 -0.06 0.24 -0.17 0.02 -0.09 0.07 10 1 0.02 0.02 0.07 0.08 -0.10 -0.28 -0.03 0.03 0.12 11 6 0.06 0.02 -0.05 -0.05 0.03 -0.05 0.02 0.00 0.01 12 1 0.02 -0.04 0.02 -0.01 0.10 -0.14 0.03 0.02 0.01 13 1 0.20 0.03 -0.03 -0.19 0.05 -0.04 -0.01 0.01 0.02 14 1 0.03 0.09 -0.14 -0.01 -0.05 0.03 0.04 -0.03 0.02 15 8 -0.07 0.01 -0.06 0.05 0.02 -0.07 -0.05 0.00 -0.00 16 1 -0.11 0.07 -0.06 -0.14 0.25 0.18 -0.39 0.45 0.40 17 1 -0.03 -0.00 -0.06 0.42 0.01 -0.08 0.59 -0.00 -0.03 18 1 0.06 0.24 -0.21 0.01 -0.05 0.05 -0.02 -0.01 0.00 19 1 -0.08 -0.14 -0.30 -0.04 0.02 0.06 0.01 -0.01 -0.00 20 1 0.00 0.02 -0.06 -0.00 -0.06 0.11 -0.00 -0.02 -0.05 21 1 0.04 0.22 0.50 0.04 -0.08 -0.01 -0.02 -0.02 -0.04 22 1 -0.00 -0.42 0.32 -0.03 0.02 0.02 0.03 -0.02 -0.04 4 5 6 A A A Frequencies -- 185.6020 205.3922 229.1559 Red. masses -- 2.1325 1.1279 2.1427 Frc consts -- 0.0433 0.0280 0.0663 IR Inten -- 0.8151 0.7244 22.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.02 0.01 -0.04 0.01 0.04 -0.04 0.01 2 6 0.04 -0.01 0.00 -0.00 -0.01 0.01 0.03 -0.01 0.02 3 6 0.00 -0.07 -0.01 0.00 -0.01 0.02 0.02 -0.10 0.09 4 6 -0.03 -0.01 -0.00 0.01 -0.01 0.00 0.03 -0.05 0.04 5 6 0.06 0.16 0.03 0.01 -0.00 -0.03 0.07 0.03 -0.01 6 1 -0.02 0.42 -0.25 0.04 0.12 -0.33 0.05 0.13 -0.14 7 1 -0.03 -0.10 0.07 -0.15 -0.27 -0.00 0.00 -0.05 -0.01 8 1 0.31 0.34 0.29 0.14 0.15 0.21 0.20 0.09 0.07 9 1 -0.08 0.01 -0.01 0.04 0.00 0.00 0.06 -0.08 0.05 10 1 -0.12 -0.03 -0.02 -0.01 -0.01 -0.01 -0.02 -0.04 0.06 11 6 -0.01 -0.09 0.00 0.04 0.02 0.00 -0.03 -0.03 0.02 12 1 -0.01 -0.10 0.02 -0.14 -0.25 0.18 0.14 0.23 -0.22 13 1 -0.02 -0.11 -0.02 0.46 0.02 0.03 -0.48 0.01 0.03 14 1 -0.02 -0.09 0.03 -0.11 0.29 -0.22 0.12 -0.31 0.23 15 8 -0.02 -0.14 -0.05 -0.06 0.03 -0.01 -0.11 0.15 -0.11 16 1 -0.10 -0.04 0.01 -0.10 0.09 -0.01 -0.08 0.11 -0.30 17 1 0.13 -0.21 -0.03 -0.05 0.05 -0.01 -0.33 0.18 -0.11 18 1 0.09 -0.01 -0.00 -0.01 -0.02 0.02 0.01 -0.03 0.03 19 1 0.12 -0.01 -0.00 -0.03 0.00 0.02 0.04 -0.02 0.03 20 1 0.04 0.29 -0.10 0.01 -0.13 0.25 0.02 -0.09 0.06 21 1 -0.18 0.25 0.12 0.11 -0.19 -0.16 0.06 -0.09 -0.03 22 1 -0.04 0.05 0.05 -0.08 0.16 -0.05 0.05 0.00 -0.01 7 8 9 A A A Frequencies -- 230.6428 263.2239 292.7048 Red. masses -- 1.2730 2.4754 1.7896 Frc consts -- 0.0399 0.1011 0.0903 IR Inten -- 0.1513 41.4613 4.8503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 -0.09 0.07 -0.02 -0.04 0.02 -0.00 2 6 0.02 -0.00 -0.03 -0.02 -0.07 0.06 -0.02 0.03 -0.13 3 6 0.00 -0.03 -0.04 -0.02 -0.13 0.10 -0.01 -0.01 0.01 4 6 -0.02 -0.00 -0.01 -0.03 -0.01 0.01 -0.02 -0.05 0.13 5 6 0.01 0.05 0.05 -0.04 -0.02 0.01 -0.04 -0.03 0.00 6 1 -0.05 -0.04 0.37 -0.04 -0.10 0.14 0.01 0.05 -0.26 7 1 0.21 0.32 0.03 0.01 0.10 -0.00 -0.24 -0.19 0.00 8 1 -0.09 -0.10 -0.19 -0.09 -0.10 -0.11 0.10 0.06 0.14 9 1 -0.08 -0.01 -0.02 -0.01 -0.00 0.01 -0.03 -0.26 0.21 10 1 -0.02 0.01 -0.00 -0.06 -0.03 -0.01 -0.00 0.08 0.33 11 6 0.01 -0.08 -0.01 0.03 -0.04 0.02 -0.04 0.01 -0.01 12 1 -0.01 -0.11 0.04 -0.11 -0.25 0.17 -0.00 0.07 -0.12 13 1 0.06 -0.12 -0.04 0.39 -0.02 0.06 -0.19 0.03 -0.00 14 1 -0.01 -0.05 -0.01 -0.08 0.17 -0.19 -0.01 -0.05 0.08 15 8 -0.01 0.01 -0.03 0.13 0.15 -0.13 0.14 0.03 -0.01 16 1 -0.01 0.02 -0.03 0.19 0.05 -0.09 0.21 -0.09 0.10 17 1 -0.01 0.03 -0.04 0.16 0.19 -0.14 0.22 0.05 -0.02 18 1 0.08 0.02 -0.04 -0.04 -0.13 0.10 -0.04 0.22 -0.22 19 1 0.00 -0.01 -0.04 0.07 -0.03 0.12 -0.00 -0.12 -0.30 20 1 0.05 -0.03 0.51 -0.04 0.22 -0.28 -0.00 -0.01 0.22 21 1 0.15 -0.20 -0.20 -0.32 0.21 0.12 0.09 -0.07 -0.10 22 1 -0.26 0.38 -0.02 0.02 -0.09 0.02 -0.20 0.15 -0.02 10 11 12 A A A Frequencies -- 329.0879 339.2754 406.1098 Red. masses -- 2.0779 2.5352 2.7479 Frc consts -- 0.1326 0.1719 0.2670 IR Inten -- 0.1049 2.0017 2.3984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.05 -0.11 0.04 0.03 0.20 0.02 0.02 2 6 -0.03 -0.01 0.02 -0.01 -0.11 0.00 0.13 0.01 0.07 3 6 -0.00 0.02 0.01 -0.00 -0.10 -0.05 -0.00 -0.03 -0.11 4 6 -0.03 0.06 -0.02 -0.00 -0.09 -0.03 -0.14 -0.00 0.05 5 6 -0.11 -0.06 -0.06 0.07 0.01 0.00 -0.20 0.02 0.02 6 1 -0.00 -0.12 -0.21 -0.01 0.11 0.01 -0.14 0.01 -0.09 7 1 -0.23 -0.20 -0.05 0.13 0.01 0.01 -0.29 -0.04 0.01 8 1 -0.15 -0.01 0.04 0.16 0.03 0.03 -0.19 0.05 0.06 9 1 0.03 0.13 -0.04 -0.02 -0.10 -0.03 -0.24 -0.19 0.11 10 1 -0.02 0.01 -0.09 -0.02 -0.08 -0.01 -0.14 0.11 0.21 11 6 0.24 -0.02 0.04 0.07 0.09 -0.17 0.01 -0.07 -0.11 12 1 0.44 0.27 0.09 0.16 0.23 -0.34 0.02 -0.06 -0.09 13 1 -0.01 -0.05 0.00 -0.02 0.32 0.01 0.01 -0.09 -0.13 14 1 0.44 -0.33 0.08 0.14 0.03 -0.32 0.02 -0.09 -0.11 15 8 -0.01 -0.02 -0.04 -0.02 0.06 0.17 -0.00 0.05 0.03 16 1 -0.05 0.03 -0.08 0.02 -0.01 0.28 0.02 0.01 0.12 17 1 0.00 -0.10 -0.01 -0.13 0.35 0.06 -0.04 0.22 -0.03 18 1 0.00 -0.04 0.03 0.04 -0.17 0.03 0.24 -0.21 0.16 19 1 -0.03 0.01 0.05 0.00 -0.05 0.07 0.13 0.16 0.24 20 1 -0.01 0.08 0.17 0.01 0.17 0.07 0.14 -0.02 -0.09 21 1 -0.07 -0.01 -0.02 -0.21 0.05 0.02 0.18 0.05 0.05 22 1 -0.15 0.15 0.02 -0.20 0.08 0.03 0.30 -0.04 0.02 13 14 15 A A A Frequencies -- 440.7246 517.7551 673.8878 Red. masses -- 2.1071 2.2217 1.3119 Frc consts -- 0.2411 0.3509 0.3510 IR Inten -- 17.3056 22.8244 234.6136 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.02 0.05 0.01 0.00 -0.01 0.00 0.00 2 6 0.08 -0.01 -0.06 -0.07 0.18 0.04 -0.03 0.05 0.03 3 6 0.01 -0.15 0.17 -0.14 -0.01 0.02 -0.01 -0.00 0.01 4 6 -0.07 0.02 -0.05 -0.08 -0.18 -0.06 -0.02 -0.03 -0.01 5 6 -0.09 0.02 -0.02 0.05 -0.01 -0.00 -0.00 -0.00 -0.00 6 1 -0.08 -0.04 0.05 -0.15 0.20 0.07 -0.04 0.04 0.02 7 1 -0.07 0.07 -0.02 0.21 0.04 0.02 0.04 -0.00 0.01 8 1 -0.15 -0.02 -0.08 0.24 0.01 0.02 0.01 0.01 0.02 9 1 -0.00 0.31 -0.15 -0.04 -0.10 -0.08 -0.00 -0.07 0.00 10 1 -0.19 -0.18 -0.32 -0.08 -0.19 -0.09 -0.01 0.00 0.03 11 6 -0.01 0.09 0.03 0.06 0.01 0.02 -0.00 0.00 0.00 12 1 -0.02 0.10 -0.17 0.18 0.16 0.20 0.01 0.02 0.05 13 1 -0.01 0.33 0.23 0.14 0.03 0.04 0.02 -0.02 -0.02 14 1 -0.02 0.14 -0.13 0.19 -0.15 -0.18 0.03 -0.04 -0.02 15 8 -0.00 -0.05 0.03 0.02 0.02 -0.02 0.10 -0.08 0.01 16 1 -0.01 -0.04 -0.02 0.21 -0.28 0.15 -0.35 0.56 -0.14 17 1 -0.00 -0.09 0.05 0.20 -0.05 -0.00 -0.45 0.47 -0.16 18 1 0.02 0.26 -0.18 -0.05 0.16 0.05 -0.03 0.17 -0.02 19 1 0.20 -0.22 -0.30 -0.06 0.16 0.03 -0.03 -0.03 -0.07 20 1 0.09 -0.00 0.05 -0.15 -0.22 -0.04 -0.08 -0.07 -0.03 21 1 0.13 -0.02 -0.06 0.25 -0.04 -0.03 -0.03 -0.04 -0.04 22 1 0.05 0.07 -0.03 0.23 -0.03 -0.02 0.09 0.02 -0.02 16 17 18 A A A Frequencies -- 743.4502 758.6222 782.7748 Red. masses -- 2.3742 1.2571 1.2863 Frc consts -- 0.7732 0.4262 0.4644 IR Inten -- 10.3358 12.1273 10.5171 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.00 -0.00 -0.02 -0.02 0.01 -0.02 2 6 0.08 -0.13 -0.05 0.00 0.01 -0.08 -0.03 0.07 -0.07 3 6 -0.01 0.09 -0.06 0.03 0.02 -0.02 0.01 -0.07 0.03 4 6 -0.07 -0.11 -0.12 -0.03 -0.07 0.07 0.02 0.04 -0.05 5 6 -0.04 -0.01 -0.02 -0.02 -0.01 0.01 0.00 0.01 -0.01 6 1 -0.27 0.20 0.14 -0.04 0.08 -0.10 0.03 -0.06 0.07 7 1 0.29 -0.08 0.06 -0.20 0.20 -0.07 0.12 -0.13 0.04 8 1 0.01 0.09 0.14 0.24 -0.09 -0.15 -0.18 0.06 0.10 9 1 -0.04 -0.40 -0.01 -0.10 0.34 -0.09 0.06 -0.23 0.05 10 1 -0.05 0.09 0.18 0.07 -0.30 -0.28 -0.08 0.18 0.18 11 6 -0.01 0.12 0.19 0.01 0.03 0.04 0.00 -0.04 0.02 12 1 0.02 0.16 0.27 -0.04 -0.04 0.01 0.01 -0.01 -0.17 13 1 0.01 0.07 0.15 -0.05 -0.03 -0.02 -0.01 0.18 0.19 14 1 0.00 0.11 0.20 -0.04 0.09 0.16 -0.02 0.04 -0.14 15 8 0.01 0.03 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.02 16 1 -0.05 0.13 -0.10 -0.02 0.03 0.05 -0.08 0.15 -0.16 17 1 -0.02 -0.05 0.01 -0.07 0.18 -0.08 -0.01 -0.19 0.10 18 1 0.07 -0.17 -0.03 -0.07 -0.32 0.09 -0.10 -0.31 0.11 19 1 0.03 -0.07 0.01 0.06 0.26 0.22 0.11 0.32 0.24 20 1 0.26 0.22 0.06 0.04 0.00 0.11 -0.09 -0.12 0.12 21 1 -0.11 0.06 0.05 0.17 0.10 0.13 0.29 0.11 0.14 22 1 -0.17 0.02 0.02 -0.23 -0.15 0.08 -0.18 -0.20 0.09 19 20 21 A A A Frequencies -- 820.3333 901.9577 955.6552 Red. masses -- 1.2802 1.9846 1.4356 Frc consts -- 0.5076 0.9513 0.7725 IR Inten -- 3.9909 6.4865 14.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.11 -0.03 0.02 -0.03 -0.00 0.04 2 6 -0.00 -0.02 -0.02 0.03 0.10 0.03 0.01 0.02 -0.02 3 6 -0.05 -0.04 0.00 0.18 -0.01 -0.00 -0.00 -0.03 -0.11 4 6 0.03 0.07 -0.01 0.03 -0.09 -0.04 -0.01 0.02 -0.01 5 6 0.04 0.01 -0.01 -0.10 0.04 -0.02 0.03 -0.00 0.04 6 1 0.12 -0.12 0.03 -0.20 0.09 0.12 0.17 -0.08 -0.14 7 1 0.06 -0.12 0.02 0.09 -0.04 0.04 -0.24 0.09 -0.04 8 1 -0.17 0.03 0.05 -0.17 0.11 0.10 0.09 -0.10 -0.12 9 1 0.09 -0.04 0.04 0.12 -0.12 -0.02 -0.29 -0.00 -0.03 10 1 -0.08 0.13 0.08 -0.15 -0.06 0.00 0.13 0.04 0.01 11 6 -0.01 0.03 0.05 0.09 0.02 0.02 -0.00 -0.04 0.13 12 1 0.01 0.06 0.13 -0.13 -0.25 -0.30 0.06 0.08 -0.19 13 1 0.02 -0.00 0.03 -0.15 -0.02 -0.02 -0.01 0.36 0.45 14 1 0.02 -0.02 0.04 -0.14 0.27 0.39 -0.04 0.10 -0.18 15 8 -0.03 -0.06 -0.05 -0.03 -0.01 -0.02 0.00 0.00 -0.02 16 1 0.11 -0.35 0.45 0.09 -0.20 0.18 0.00 -0.00 0.01 17 1 -0.03 0.60 -0.30 0.06 0.16 -0.09 -0.01 0.03 -0.03 18 1 -0.03 -0.07 0.01 0.11 0.11 0.01 0.29 -0.02 -0.03 19 1 0.08 0.03 0.04 -0.09 0.08 0.01 -0.17 0.05 0.02 20 1 0.02 -0.00 0.04 -0.25 -0.15 -0.11 -0.13 -0.06 -0.14 21 1 0.12 0.04 0.04 -0.11 -0.12 -0.09 -0.13 -0.12 -0.12 22 1 -0.04 -0.05 0.03 0.09 0.00 -0.04 0.24 0.10 -0.05 22 23 24 A A A Frequencies -- 997.3522 1012.5953 1051.2714 Red. masses -- 1.6692 1.6457 1.6014 Frc consts -- 0.9783 0.9942 1.0427 IR Inten -- 1.6267 5.0110 0.6321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 -0.02 0.10 -0.01 0.01 0.02 0.11 0.03 2 6 0.12 -0.00 0.02 -0.10 -0.00 -0.01 -0.07 -0.11 -0.01 3 6 -0.03 -0.00 -0.01 -0.00 0.02 0.02 -0.02 -0.00 -0.00 4 6 0.11 0.00 -0.02 0.12 -0.01 -0.01 -0.05 0.09 0.01 5 6 -0.10 0.01 0.03 -0.12 0.01 0.01 0.00 -0.09 -0.03 6 1 -0.21 0.18 -0.03 -0.31 0.24 0.05 -0.27 0.22 0.04 7 1 -0.10 0.18 -0.01 0.04 0.14 0.01 0.24 0.06 -0.01 8 1 0.14 0.00 -0.02 0.12 0.05 0.04 0.33 -0.03 0.04 9 1 0.12 -0.05 0.00 0.28 -0.01 0.01 0.05 0.03 0.04 10 1 0.42 0.03 0.02 0.35 0.01 0.01 0.19 0.12 0.05 11 6 -0.07 0.01 0.00 -0.00 -0.08 0.00 0.06 0.00 0.00 12 1 0.08 0.18 0.23 0.04 -0.01 -0.23 -0.09 -0.17 -0.19 13 1 0.12 0.00 0.01 -0.00 0.18 0.22 -0.11 -0.01 -0.01 14 1 0.09 -0.18 -0.21 -0.02 -0.00 -0.22 -0.09 0.18 0.21 15 8 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 16 1 0.01 -0.02 0.02 0.02 -0.07 0.09 -0.01 0.01 -0.00 17 1 0.00 0.01 -0.01 -0.00 0.11 -0.06 -0.01 0.00 -0.00 18 1 0.17 0.06 -0.01 -0.22 -0.01 0.01 0.06 -0.06 -0.04 19 1 0.44 -0.04 -0.03 -0.31 0.03 0.02 0.13 -0.13 -0.04 20 1 -0.27 -0.22 0.03 0.30 0.23 0.02 -0.29 -0.23 -0.04 21 1 0.16 -0.03 0.01 -0.14 0.05 0.03 0.36 0.01 -0.05 22 1 -0.06 -0.18 0.03 -0.05 0.13 -0.01 0.32 -0.03 0.03 25 26 27 A A A Frequencies -- 1091.2588 1096.6218 1141.8087 Red. masses -- 2.2261 1.4898 1.8083 Frc consts -- 1.5619 1.0556 1.3890 IR Inten -- 5.6718 0.3353 27.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 -0.02 0.01 -0.02 -0.08 -0.02 0.05 -0.06 2 6 0.14 0.09 0.00 -0.00 0.03 0.12 0.01 -0.07 0.09 3 6 -0.03 0.05 0.03 0.04 0.01 0.01 0.00 0.12 -0.07 4 6 -0.12 0.11 0.07 -0.05 0.02 -0.10 -0.00 -0.08 0.09 5 6 0.04 -0.12 -0.07 0.02 -0.03 0.06 0.01 0.05 -0.06 6 1 -0.27 0.18 0.12 0.06 0.03 -0.15 0.06 -0.11 0.13 7 1 0.45 -0.06 -0.01 -0.21 0.14 -0.03 0.14 -0.20 0.02 8 1 0.29 0.01 0.11 0.20 -0.13 -0.13 -0.32 0.13 0.10 9 1 0.07 0.20 0.06 -0.35 -0.20 -0.04 0.09 0.20 -0.01 10 1 -0.11 0.07 0.00 0.13 0.18 0.13 -0.16 -0.22 -0.13 11 6 -0.00 -0.08 -0.02 0.05 -0.02 0.00 -0.00 -0.09 0.03 12 1 0.03 -0.02 -0.18 -0.02 -0.09 -0.18 0.07 0.04 -0.24 13 1 -0.02 0.12 0.14 -0.05 0.04 0.05 -0.01 0.21 0.28 14 1 -0.03 0.01 -0.17 -0.04 0.10 0.08 -0.05 0.05 -0.24 15 8 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 0.00 0.02 -0.02 16 1 0.01 -0.04 0.07 0.03 -0.07 0.05 -0.01 0.03 0.01 17 1 -0.02 0.08 -0.05 0.01 0.06 -0.04 -0.02 0.03 -0.03 18 1 0.18 0.06 0.02 -0.33 0.27 0.03 -0.08 0.19 -0.03 19 1 0.10 0.14 0.05 0.17 -0.16 -0.10 0.12 -0.23 -0.10 20 1 0.16 0.13 -0.00 0.13 0.05 0.17 -0.09 -0.10 0.12 21 1 -0.32 -0.06 0.01 0.11 0.15 0.14 0.32 0.12 0.08 22 1 -0.25 0.01 -0.03 -0.34 -0.14 0.03 -0.10 -0.18 0.04 28 29 30 A A A Frequencies -- 1209.0120 1262.7293 1280.9621 Red. masses -- 1.9095 2.3418 1.1664 Frc consts -- 1.6445 2.2000 1.1277 IR Inten -- 34.3405 9.0485 2.8317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 -0.03 0.01 0.08 0.01 -0.02 0.06 2 6 -0.02 -0.01 0.00 0.04 -0.06 -0.09 -0.03 0.02 -0.03 3 6 0.24 -0.02 -0.01 0.02 0.21 0.16 0.03 -0.00 -0.00 4 6 -0.02 0.03 0.02 -0.04 -0.06 -0.09 -0.02 -0.02 0.03 5 6 -0.01 -0.07 -0.03 0.02 -0.00 0.08 0.01 0.03 -0.06 6 1 -0.16 0.10 0.02 0.09 0.02 -0.12 -0.00 -0.05 0.11 7 1 0.15 0.03 -0.01 -0.27 0.10 0.00 0.13 -0.15 -0.00 8 1 0.16 -0.01 0.05 0.04 -0.13 -0.14 -0.17 0.10 0.08 9 1 -0.31 0.04 -0.01 0.18 -0.11 -0.05 -0.40 0.04 -0.03 10 1 -0.30 0.03 0.01 -0.37 0.08 0.11 0.49 -0.04 -0.01 11 6 -0.12 0.00 0.00 -0.01 -0.08 -0.04 -0.00 0.00 0.00 12 1 0.12 0.29 0.26 0.02 -0.02 -0.24 0.00 0.01 -0.01 13 1 0.27 0.01 0.03 0.02 0.01 0.03 0.02 0.00 0.00 14 1 0.12 -0.28 -0.23 0.02 -0.06 -0.26 0.00 -0.01 0.01 15 8 -0.02 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 16 1 0.04 -0.08 0.03 0.01 -0.04 0.09 0.01 -0.02 0.01 17 1 0.04 0.04 -0.02 -0.02 0.11 -0.06 0.01 0.01 -0.01 18 1 -0.32 -0.00 0.02 -0.26 -0.14 -0.02 -0.38 -0.03 0.02 19 1 -0.31 -0.02 -0.01 0.32 0.09 0.09 0.50 0.04 0.01 20 1 -0.11 -0.07 0.00 -0.10 0.00 -0.13 0.01 0.04 -0.10 21 1 0.12 0.01 -0.02 -0.04 -0.17 -0.14 -0.17 -0.10 -0.06 22 1 0.09 -0.03 0.02 0.29 0.09 0.00 0.11 0.14 -0.01 31 32 33 A A A Frequencies -- 1339.0724 1388.9935 1392.4718 Red. masses -- 1.4174 1.6456 1.3062 Frc consts -- 1.4975 1.8706 1.4922 IR Inten -- 4.4572 5.9669 1.5675 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.02 -0.01 -0.01 0.00 -0.03 -0.03 2 6 -0.08 0.03 0.02 -0.09 0.01 0.01 -0.12 -0.00 0.00 3 6 0.00 -0.05 -0.13 0.12 -0.01 -0.01 0.03 0.04 0.05 4 6 0.06 0.03 0.02 -0.17 -0.01 -0.01 0.05 -0.01 -0.00 5 6 -0.02 -0.03 0.03 0.03 0.03 0.03 0.01 -0.02 -0.02 6 1 -0.03 0.03 -0.08 0.10 -0.02 -0.04 -0.10 0.08 0.05 7 1 0.00 0.13 0.00 -0.08 -0.11 0.04 -0.04 0.03 -0.03 8 1 0.14 -0.04 -0.00 -0.04 -0.09 -0.15 -0.07 0.03 0.07 9 1 0.27 0.00 0.04 0.67 -0.03 0.07 -0.38 0.01 -0.04 10 1 -0.56 -0.04 -0.07 0.41 -0.00 -0.02 -0.13 0.01 0.03 11 6 -0.00 0.01 0.03 -0.05 -0.01 -0.01 -0.02 0.02 0.04 12 1 0.06 0.08 0.06 0.07 0.15 -0.00 -0.06 -0.02 -0.27 13 1 -0.00 0.03 0.04 0.24 0.03 0.04 0.09 -0.21 -0.16 14 1 -0.05 0.09 0.06 0.02 -0.11 0.07 0.10 -0.11 -0.21 15 8 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.04 -0.04 0.02 -0.03 0.00 0.00 -0.01 0.02 17 1 0.01 -0.06 0.03 0.03 0.02 -0.01 0.01 0.03 -0.02 18 1 -0.18 0.03 0.02 0.31 0.02 -0.03 0.65 -0.01 -0.05 19 1 0.62 -0.04 -0.05 0.17 -0.00 0.00 0.26 -0.00 0.01 20 1 0.04 0.02 -0.07 0.01 -0.02 0.01 0.13 0.07 0.07 21 1 -0.15 -0.03 0.01 -0.04 0.07 0.08 0.05 0.11 0.14 22 1 -0.02 0.14 -0.02 -0.07 0.07 -0.03 0.01 0.09 -0.07 34 35 36 A A A Frequencies -- 1421.5812 1431.4784 1435.6490 Red. masses -- 1.2592 1.2021 1.2321 Frc consts -- 1.4993 1.4514 1.4962 IR Inten -- 29.9552 7.4334 0.3377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.08 -0.04 -0.01 -0.09 -0.04 -0.00 2 6 -0.04 -0.02 -0.01 -0.00 0.01 0.00 0.02 0.02 0.00 3 6 0.01 0.03 0.04 0.00 0.00 0.00 -0.00 -0.03 -0.03 4 6 0.03 -0.02 -0.01 0.00 -0.01 -0.00 -0.02 0.02 0.01 5 6 0.00 -0.01 -0.01 -0.09 0.04 0.01 0.08 -0.04 -0.00 6 1 -0.05 0.04 0.02 0.28 -0.34 -0.11 -0.23 0.28 0.09 7 1 -0.04 0.03 -0.02 0.37 -0.13 0.12 -0.32 0.10 -0.10 8 1 -0.04 0.02 0.04 0.40 -0.02 -0.11 -0.33 0.01 0.08 9 1 -0.17 0.09 -0.06 -0.02 0.04 -0.03 0.13 -0.05 0.04 10 1 -0.07 0.06 0.09 0.00 0.02 0.04 0.03 -0.03 -0.06 11 6 0.00 -0.05 -0.12 -0.00 -0.00 -0.01 0.00 0.01 0.01 12 1 0.02 -0.07 0.49 -0.00 -0.00 -0.01 -0.05 -0.06 0.04 13 1 -0.03 0.50 0.36 0.04 0.02 0.02 -0.02 0.04 0.03 14 1 -0.06 -0.07 0.42 -0.00 -0.01 0.05 0.04 -0.04 0.02 15 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.03 -0.01 0.01 -0.01 -0.01 0.02 -0.02 17 1 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 18 1 0.25 0.07 -0.07 0.00 -0.03 0.02 -0.16 -0.02 0.04 19 1 0.10 0.06 0.08 0.02 -0.01 -0.02 -0.02 -0.02 -0.04 20 1 0.02 0.00 0.01 0.24 0.28 0.09 0.27 0.33 0.10 21 1 0.01 0.04 0.05 0.32 0.04 0.12 0.36 0.02 0.12 22 1 -0.01 0.05 -0.03 0.35 0.10 -0.12 0.41 0.09 -0.13 37 38 39 A A A Frequencies -- 1457.1565 1478.1156 1480.8632 Red. masses -- 1.0735 1.0889 1.0711 Frc consts -- 1.3429 1.4017 1.3840 IR Inten -- 0.2265 4.4554 3.2841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 2 6 0.01 0.05 0.01 -0.01 -0.04 -0.00 0.02 -0.03 -0.01 3 6 -0.02 -0.00 -0.01 0.02 -0.03 -0.03 -0.05 -0.01 -0.01 4 6 0.01 -0.05 -0.01 -0.01 -0.04 -0.01 0.02 -0.00 0.01 5 6 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 6 1 -0.06 0.06 0.02 -0.05 0.02 0.08 -0.02 0.05 -0.06 7 1 -0.05 -0.05 0.00 -0.07 -0.12 0.01 0.04 0.02 0.00 8 1 -0.04 -0.03 -0.04 0.04 -0.04 -0.08 -0.06 -0.01 -0.01 9 1 0.03 0.47 -0.18 0.11 0.45 -0.16 -0.04 0.03 -0.01 10 1 -0.02 0.25 0.40 -0.01 0.24 0.38 -0.05 0.00 0.01 11 6 -0.01 0.00 0.00 0.01 0.03 0.03 -0.03 0.01 -0.00 12 1 0.02 0.04 -0.12 -0.10 -0.13 0.09 0.01 0.08 -0.42 13 1 0.18 0.00 0.01 -0.21 -0.05 -0.05 0.60 0.01 0.04 14 1 0.00 -0.04 0.14 0.08 -0.03 -0.21 0.05 -0.20 0.45 15 8 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 16 1 0.00 0.01 -0.03 0.01 -0.00 -0.06 -0.01 0.02 0.03 17 1 0.01 0.01 -0.00 0.04 -0.00 0.00 -0.03 -0.05 0.02 18 1 -0.03 -0.41 0.21 -0.04 0.38 -0.18 -0.08 0.24 -0.11 19 1 -0.02 -0.27 -0.35 0.04 0.24 0.30 -0.02 0.17 0.21 20 1 -0.05 -0.05 -0.02 0.06 0.06 0.04 0.03 0.03 0.05 21 1 -0.02 0.05 0.05 -0.01 -0.07 -0.09 -0.03 -0.06 -0.08 22 1 -0.03 0.08 -0.02 0.03 -0.13 0.04 0.04 -0.11 0.04 40 41 42 A A A Frequencies -- 1495.7375 1498.0562 1503.6440 Red. masses -- 1.0645 1.0579 1.0446 Frc consts -- 1.4032 1.3988 1.3915 IR Inten -- 28.7987 11.9264 10.1716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 0.00 2 6 0.02 -0.03 -0.01 0.03 -0.02 -0.01 0.00 -0.00 -0.00 3 6 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.02 5 6 0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.02 -0.04 6 1 0.02 0.07 -0.18 -0.05 -0.03 0.18 0.11 -0.38 0.39 7 1 0.11 0.14 -0.01 -0.11 -0.19 0.02 -0.31 0.31 -0.15 8 1 -0.17 0.01 0.04 0.15 -0.04 -0.09 0.29 0.32 0.50 9 1 -0.03 0.11 -0.04 0.02 -0.06 0.03 0.10 0.03 -0.03 10 1 0.03 0.05 0.09 -0.04 -0.03 -0.06 0.02 0.04 0.05 11 6 -0.00 -0.03 -0.00 0.00 0.03 0.01 -0.01 -0.00 0.00 12 1 0.25 0.32 0.01 -0.22 -0.27 -0.05 0.04 0.06 -0.05 13 1 0.01 -0.14 -0.10 -0.00 0.09 0.07 0.07 -0.03 -0.01 14 1 -0.23 0.32 0.01 0.20 -0.27 -0.02 -0.02 0.02 0.04 15 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 0.01 -0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.00 17 1 0.04 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.05 0.18 -0.10 -0.15 0.03 -0.02 -0.01 0.03 -0.01 19 1 -0.08 0.12 0.17 -0.03 0.03 0.04 -0.01 0.02 0.02 20 1 -0.13 -0.13 -0.12 -0.19 -0.30 0.19 -0.01 0.00 -0.05 21 1 0.10 0.23 0.31 -0.21 0.32 0.36 0.04 0.00 0.01 22 1 -0.03 0.43 -0.16 0.11 0.34 -0.16 -0.02 0.04 -0.01 43 44 45 A A A Frequencies -- 1510.7585 1518.8436 1641.0132 Red. masses -- 1.0458 1.0532 1.0855 Frc consts -- 1.4064 1.4314 1.7222 IR Inten -- 6.6198 9.4424 106.6441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 2 6 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 3 6 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 4 6 -0.02 -0.02 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 6 1 0.15 -0.03 -0.33 -0.13 0.01 0.30 0.00 0.00 -0.00 7 1 0.22 0.40 -0.04 -0.23 -0.32 0.02 -0.00 -0.00 0.00 8 1 -0.20 0.10 0.22 0.17 -0.07 -0.16 0.00 -0.00 -0.01 9 1 0.05 0.06 -0.02 -0.06 -0.03 0.01 0.01 0.04 -0.02 10 1 0.06 0.02 0.05 -0.04 -0.00 -0.02 0.02 0.03 0.04 11 6 0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.00 0.00 12 1 -0.03 -0.05 0.03 0.25 0.31 0.04 0.01 0.01 0.02 13 1 -0.06 0.01 0.00 0.03 -0.09 -0.06 -0.04 -0.03 -0.03 14 1 0.02 -0.01 -0.05 -0.23 0.31 0.06 -0.00 0.02 -0.04 15 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 -0.05 16 1 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.09 0.06 0.70 17 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.53 -0.41 0.17 18 1 -0.02 -0.04 0.01 0.02 -0.02 -0.00 -0.01 0.00 -0.00 19 1 0.03 -0.00 -0.02 0.02 0.01 -0.00 0.00 -0.00 0.00 20 1 0.03 -0.13 0.49 0.06 -0.05 0.39 -0.01 -0.00 -0.01 21 1 -0.35 0.09 0.04 -0.25 0.04 -0.00 0.01 0.02 0.03 22 1 0.32 -0.20 0.01 0.28 -0.20 0.02 -0.00 0.04 -0.01 46 47 48 A A A Frequencies -- 3015.5203 3021.8595 3028.9466 Red. masses -- 1.0615 1.0563 1.0561 Frc consts -- 5.6871 5.6830 5.7087 IR Inten -- 15.3461 14.5055 10.8398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.02 -0.04 0.02 -0.02 -0.03 0.02 2 6 0.00 0.04 -0.00 0.00 0.03 -0.01 -0.00 -0.05 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.06 -0.01 -0.00 0.03 0.01 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.04 -0.00 0.00 0.03 0.01 -0.01 -0.04 8 1 0.00 -0.04 0.03 -0.00 0.02 -0.01 0.00 -0.03 0.02 9 1 -0.04 0.17 0.51 0.03 -0.10 -0.31 -0.02 0.09 0.26 10 1 -0.00 0.51 -0.37 0.00 -0.22 0.16 -0.00 0.16 -0.12 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 12 1 -0.00 0.00 0.00 0.03 -0.02 0.00 -0.04 0.03 0.00 13 1 0.00 -0.01 0.01 0.00 0.06 -0.06 -0.01 -0.09 0.10 14 1 0.01 0.00 0.00 -0.04 -0.03 -0.00 0.04 0.03 0.00 15 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.02 -0.10 -0.24 -0.01 -0.05 -0.13 0.03 0.16 0.38 19 1 -0.00 -0.34 0.30 -0.00 -0.31 0.27 0.00 0.44 -0.38 20 1 0.02 -0.02 -0.00 0.15 -0.14 -0.04 0.15 -0.15 -0.04 21 1 0.01 0.12 -0.10 0.05 0.54 -0.46 0.04 0.39 -0.33 22 1 0.01 0.02 0.05 0.04 0.08 0.25 0.03 0.06 0.19 49 50 51 A A A Frequencies -- 3041.6650 3046.3270 3050.5769 Red. masses -- 1.0946 1.0479 1.0373 Frc consts -- 5.9668 5.7295 5.6872 IR Inten -- 3.1054 3.7548 6.6238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.03 0.00 0.01 0.01 -0.00 -0.00 -0.01 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.02 -0.08 0.00 0.01 -0.02 -0.00 -0.01 0.01 5 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.04 -0.03 -0.00 6 1 -0.05 -0.04 -0.02 -0.01 -0.01 -0.00 -0.36 -0.30 -0.16 7 1 0.00 -0.01 -0.02 0.00 -0.00 -0.02 -0.09 0.11 0.54 8 1 -0.00 0.14 -0.08 -0.00 0.05 -0.03 -0.02 0.55 -0.34 9 1 -0.05 0.23 0.61 -0.01 0.03 0.08 0.00 -0.01 -0.03 10 1 0.00 -0.49 0.33 0.00 -0.18 0.13 -0.00 0.10 -0.07 11 6 0.00 -0.00 0.02 -0.00 0.00 -0.05 -0.00 0.00 -0.00 12 1 0.08 -0.06 -0.00 -0.28 0.21 0.01 0.01 -0.01 -0.00 13 1 0.01 0.16 -0.18 -0.04 -0.50 0.58 -0.00 -0.02 0.02 14 1 -0.10 -0.07 -0.01 0.35 0.23 0.04 0.00 0.00 0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.02 -0.12 -0.26 -0.02 -0.10 -0.21 0.01 0.03 0.07 19 1 0.00 0.09 -0.07 -0.00 -0.03 0.03 -0.00 -0.01 0.00 20 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 22 1 0.01 0.02 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.01 52 53 54 A A A Frequencies -- 3059.6526 3096.3247 3110.1159 Red. masses -- 1.0974 1.0886 1.0935 Frc consts -- 6.0527 6.1490 6.2320 IR Inten -- 6.1870 9.2687 2.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.04 0.05 -0.05 -0.01 0.02 0.01 2 6 -0.00 0.00 -0.08 -0.00 0.00 -0.02 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 6 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 7 1 0.01 -0.01 -0.06 0.00 -0.00 -0.02 0.01 -0.02 -0.07 8 1 0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.05 -0.03 9 1 -0.02 0.09 0.23 -0.00 0.01 0.01 0.00 -0.01 -0.02 10 1 0.00 -0.20 0.13 0.00 -0.02 0.01 -0.00 0.03 -0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.08 0.02 12 1 -0.04 0.03 0.00 0.01 -0.01 -0.00 -0.29 0.19 0.02 13 1 -0.00 -0.03 0.03 -0.00 -0.06 0.07 0.02 0.34 -0.41 14 1 0.06 0.04 0.01 -0.08 -0.05 -0.01 0.60 0.38 0.10 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 0.06 0.32 0.68 0.01 0.05 0.12 -0.00 -0.01 -0.02 19 1 -0.00 -0.38 0.31 -0.00 -0.11 0.09 -0.00 0.02 -0.02 20 1 -0.06 0.05 0.02 0.48 -0.42 -0.16 0.17 -0.15 -0.05 21 1 -0.00 -0.00 0.00 -0.04 -0.33 0.28 -0.00 -0.02 0.02 22 1 -0.03 -0.08 -0.21 0.08 0.21 0.52 -0.01 -0.02 -0.06 55 56 57 A A A Frequencies -- 3115.1555 3120.1778 3124.3991 Red. masses -- 1.1023 1.1027 1.1017 Frc consts -- 6.3022 6.3250 6.3365 IR Inten -- 7.9687 6.2487 9.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.03 -0.05 -0.07 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 5 6 -0.04 -0.07 0.05 -0.03 -0.04 -0.08 -0.00 -0.00 -0.01 6 1 0.39 0.30 0.19 0.50 0.40 0.21 0.06 0.05 0.02 7 1 0.06 -0.10 -0.39 -0.12 0.13 0.67 -0.02 0.03 0.12 8 1 -0.03 0.62 -0.38 -0.00 -0.07 0.02 0.00 -0.03 0.02 9 1 0.01 -0.02 -0.05 -0.01 0.03 0.09 -0.00 0.01 0.02 10 1 -0.01 0.08 -0.06 0.00 -0.02 0.02 0.00 -0.01 0.00 11 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 12 1 -0.01 0.01 0.00 0.06 -0.04 -0.00 -0.11 0.08 0.01 13 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.07 -0.08 14 1 -0.06 -0.04 -0.01 0.08 0.05 0.01 0.13 0.08 0.02 15 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.05 0.10 19 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.02 20 1 -0.04 0.03 0.01 0.09 -0.08 -0.02 -0.47 0.40 0.12 21 1 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.06 0.03 22 1 0.00 0.01 0.02 -0.02 -0.04 -0.10 0.11 0.24 0.65 58 59 60 A A A Frequencies -- 3149.0986 3682.9785 3776.1647 Red. masses -- 1.1030 1.0426 1.0863 Frc consts -- 6.4447 8.3320 9.1267 IR Inten -- 1.6054 110.6386 157.4646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.03 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.02 -0.02 -0.09 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.09 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.69 -0.51 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.02 -0.07 0.08 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.40 0.27 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 0.00 0.03 0.01 -0.03 -0.04 -0.04 -0.05 16 1 0.00 0.00 -0.00 -0.57 -0.41 -0.08 0.57 0.39 0.05 17 1 0.00 -0.00 -0.00 0.06 0.26 0.65 0.03 0.26 0.66 18 1 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.02 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.01 0.02 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 103.11229 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 458.361485 1161.812907 1177.619380 X 0.999986 0.005275 -0.000134 Y -0.004555 0.875836 0.482588 Z 0.002663 -0.482580 0.875848 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18896 0.07455 0.07355 Rotational constants (GHZ): 3.93738 1.55338 1.53253 Zero-point vibrational energy 532071.0 (Joules/Mol) 127.16803 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.23 137.99 178.68 267.04 295.51 (Kelvin) 329.70 331.84 378.72 421.14 473.48 488.14 584.30 634.10 744.93 969.57 1069.66 1091.49 1126.24 1180.28 1297.72 1374.97 1434.97 1456.90 1512.55 1570.08 1577.79 1642.81 1739.50 1816.79 1843.02 1926.63 1998.45 2003.46 2045.34 2059.58 2065.58 2096.52 2126.68 2130.63 2152.03 2155.37 2163.41 2173.64 2185.28 2361.05 4338.66 4347.78 4357.98 4376.28 4382.99 4389.10 4402.16 4454.92 4474.76 4482.01 4489.24 4495.31 4530.85 5298.98 5433.06 Zero-point correction= 0.202655 (Hartree/Particle) Thermal correction to Energy= 0.213165 Thermal correction to Enthalpy= 0.214110 Thermal correction to Gibbs Free Energy= 0.168277 Sum of electronic and zero-point Energies= -312.526657 Sum of electronic and thermal Energies= -312.516147 Sum of electronic and thermal Enthalpies= -312.515203 Sum of electronic and thermal Free Energies= -312.561035 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 133.763 38.057 96.462 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.809 Rotational 0.889 2.981 27.930 Vibrational 131.986 32.095 28.723 Vibration 1 0.600 1.961 3.822 Vibration 2 0.603 1.952 3.536 Vibration 3 0.610 1.929 3.034 Vibration 4 0.632 1.860 2.271 Vibration 5 0.640 1.832 2.084 Vibration 6 0.652 1.797 1.886 Vibration 7 0.652 1.794 1.874 Vibration 8 0.670 1.740 1.640 Vibration 9 0.688 1.687 1.458 Vibration 10 0.712 1.617 1.265 Vibration 11 0.719 1.597 1.216 Vibration 12 0.771 1.457 0.940 Vibration 13 0.801 1.381 0.824 Vibration 14 0.873 1.211 0.615 Q Log10(Q) Ln(Q) Total Bot 0.396178D-77 -77.402110 -178.224945 Total V=0 0.649692D+16 15.812708 36.410105 Vib (Bot) 0.339586D-90 -90.469050 -208.312685 Vib (Bot) 1 0.248407D+01 0.395164 0.909898 Vib (Bot) 2 0.214154D+01 0.330727 0.761527 Vib (Bot) 3 0.164387D+01 0.215868 0.497055 Vib (Bot) 4 0.108004D+01 0.033438 0.076995 Vib (Bot) 5 0.968777D+00 -0.013776 -0.031721 Vib (Bot) 6 0.859811D+00 -0.065597 -0.151043 Vib (Bot) 7 0.853713D+00 -0.068688 -0.158160 Vib (Bot) 8 0.736719D+00 -0.132698 -0.305549 Vib (Bot) 9 0.652364D+00 -0.185510 -0.427153 Vib (Bot) 10 0.568087D+00 -0.245585 -0.565480 Vib (Bot) 11 0.547548D+00 -0.261577 -0.602304 Vib (Bot) 12 0.436915D+00 -0.359603 -0.828017 Vib (Bot) 13 0.392016D+00 -0.406696 -0.936452 Vib (Bot) 14 0.312398D+00 -0.505292 -1.163478 Vib (V=0) 0.556888D+03 2.745768 6.322364 Vib (V=0) 1 0.303389D+01 0.482000 1.109845 Vib (V=0) 2 0.269914D+01 0.431225 0.992932 Vib (V=0) 3 0.221823D+01 0.346007 0.796710 Vib (V=0) 4 0.169016D+01 0.227928 0.524823 Vib (V=0) 5 0.159020D+01 0.201451 0.463858 Vib (V=0) 6 0.149462D+01 0.174532 0.401874 Vib (V=0) 7 0.148936D+01 0.172999 0.398344 Vib (V=0) 8 0.139037D+01 0.143130 0.329568 Vib (V=0) 9 0.132194D+01 0.121210 0.279097 Vib (V=0) 10 0.125678D+01 0.099261 0.228557 Vib (V=0) 11 0.124149D+01 0.093944 0.216313 Vib (V=0) 12 0.116400D+01 0.065953 0.151861 Vib (V=0) 13 0.113536D+01 0.055132 0.126946 Vib (V=0) 14 0.108957D+01 0.037255 0.085783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.411547D+08 7.614420 17.532849 Rotational 0.283479D+06 5.452520 12.554892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008849 0.000000000 -0.000000353 2 6 -0.000004768 -0.000002168 -0.000004887 3 6 0.000008011 0.000004494 -0.000004866 4 6 0.000006993 -0.000001448 -0.000002521 5 6 -0.000008030 -0.000003667 -0.000000896 6 1 -0.000000771 0.000000265 0.000002627 7 1 0.000000070 0.000001858 0.000002745 8 1 0.000001190 -0.000001115 0.000001299 9 1 0.000001129 -0.000000148 0.000002564 10 1 -0.000001050 -0.000000482 0.000000652 11 6 -0.000004159 0.000006037 0.000001396 12 1 0.000000221 -0.000002763 -0.000001709 13 1 -0.000002298 -0.000001707 0.000000562 14 1 0.000001880 -0.000000760 0.000001570 15 8 -0.000003188 -0.000006636 0.000003163 16 1 0.000004443 0.000005730 0.000001072 17 1 0.000001246 -0.000002200 -0.000000336 18 1 0.000000558 0.000001169 -0.000001368 19 1 -0.000000363 0.000002373 -0.000000318 20 1 -0.000000923 0.000001518 -0.000002826 21 1 -0.000006277 -0.000000528 0.000003399 22 1 -0.000002764 0.000000179 -0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008849 RMS 0.000003239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011896 RMS 0.000002896 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 --- 0.00051 0.00134 0.00202 0.00222 0.00316 Eigenvalues --- 0.00386 0.00977 0.02044 0.03144 0.03355 Eigenvalues --- 0.03722 0.03847 0.04115 0.04348 0.04450 Eigenvalues --- 0.04555 0.04624 0.04631 0.05713 0.06279 Eigenvalues --- 0.06792 0.07637 0.07985 0.08403 0.10080 Eigenvalues --- 0.10595 0.11546 0.12144 0.12304 0.12491 Eigenvalues --- 0.12912 0.13733 0.14469 0.14952 0.16042 Eigenvalues --- 0.16146 0.16324 0.16553 0.21599 0.22702 Eigenvalues --- 0.27030 0.27562 0.29719 0.30852 0.32236 Eigenvalues --- 0.32548 0.32799 0.32916 0.33324 0.33400 Eigenvalues --- 0.33636 0.33715 0.33835 0.34115 0.34419 Eigenvalues --- 0.34682 0.34762 0.35215 0.49929 0.50233 Angle between quadratic step and forces= 73.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015287 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89215 -0.00000 0.00000 -0.00001 -0.00001 2.89214 R2 2.05990 0.00000 0.00000 0.00001 0.00001 2.05991 R3 2.06900 -0.00001 0.00000 -0.00002 -0.00002 2.06898 R4 2.05927 -0.00000 0.00000 -0.00000 -0.00000 2.05927 R5 2.86563 0.00001 0.00000 0.00004 0.00004 2.86567 R6 2.06720 -0.00000 0.00000 0.00000 0.00000 2.06721 R7 2.07228 -0.00000 0.00000 -0.00001 -0.00001 2.07227 R8 2.86175 0.00000 0.00000 0.00003 0.00003 2.86178 R9 2.83791 -0.00000 0.00000 -0.00001 -0.00001 2.83790 R10 3.28171 -0.00000 0.00000 -0.00025 -0.00025 3.28146 R11 2.89055 -0.00000 0.00000 -0.00002 -0.00002 2.89053 R12 2.06998 -0.00000 0.00000 0.00000 0.00000 2.06998 R13 2.07272 0.00000 0.00000 -0.00000 -0.00000 2.07271 R14 2.05993 0.00000 0.00000 0.00001 0.00001 2.05994 R15 2.05967 -0.00000 0.00000 -0.00001 -0.00001 2.05967 R16 2.06196 0.00000 0.00000 0.00000 0.00000 2.06197 R17 2.05522 -0.00000 0.00000 0.00000 0.00000 2.05522 R18 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829 R19 2.05882 -0.00000 0.00000 -0.00000 -0.00000 2.05882 R20 1.83871 -0.00000 0.00000 0.00000 0.00000 1.83871 R21 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 A1 1.90629 0.00000 0.00000 -0.00001 -0.00001 1.90628 A2 1.97091 -0.00000 0.00000 -0.00003 -0.00003 1.97088 A3 1.96623 0.00000 0.00000 0.00003 0.00003 1.96626 A4 1.85113 -0.00000 0.00000 -0.00002 -0.00002 1.85111 A5 1.87176 -0.00000 0.00000 -0.00003 -0.00003 1.87173 A6 1.89150 0.00000 0.00000 0.00005 0.00005 1.89155 A7 2.06087 0.00001 0.00000 0.00003 0.00003 2.06090 A8 1.92956 -0.00000 0.00000 -0.00002 -0.00002 1.92954 A9 1.90155 -0.00000 0.00000 0.00002 0.00002 1.90158 A10 1.90214 -0.00000 0.00000 -0.00001 -0.00001 1.90213 A11 1.81883 -0.00000 0.00000 -0.00000 -0.00000 1.81883 A12 1.83487 0.00000 0.00000 -0.00001 -0.00001 1.83486 A13 1.98640 -0.00000 0.00000 -0.00004 -0.00004 1.98635 A14 2.04022 -0.00000 0.00000 -0.00003 -0.00003 2.04019 A15 1.82388 0.00000 0.00000 0.00007 0.00007 1.82396 A16 2.03673 0.00000 0.00000 -0.00002 -0.00002 2.03671 A17 1.76481 -0.00000 0.00000 -0.00001 -0.00001 1.76480 A18 1.75189 0.00000 0.00000 0.00007 0.00007 1.75196 A19 2.05863 0.00001 0.00000 0.00005 0.00005 2.05868 A20 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A21 1.81933 -0.00000 0.00000 0.00001 0.00001 1.81934 A22 1.93386 -0.00001 0.00000 -0.00005 -0.00005 1.93381 A23 1.91258 -0.00000 0.00000 -0.00001 -0.00001 1.91257 A24 1.82453 0.00000 0.00000 -0.00001 -0.00001 1.82452 A25 1.90526 -0.00000 0.00000 -0.00001 -0.00001 1.90525 A26 1.95693 0.00000 0.00000 0.00004 0.00004 1.95697 A27 1.95851 0.00000 0.00000 0.00002 0.00002 1.95852 A28 1.87148 -0.00000 0.00000 -0.00001 -0.00001 1.87147 A29 1.87756 -0.00000 0.00000 -0.00002 -0.00002 1.87754 A30 1.89047 -0.00000 0.00000 -0.00001 -0.00001 1.89046 A31 1.95657 0.00000 0.00000 0.00003 0.00003 1.95661 A32 1.86978 -0.00000 0.00000 -0.00001 -0.00001 1.86976 A33 1.96790 0.00000 0.00000 0.00001 0.00001 1.96791 A34 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A35 1.91266 -0.00000 0.00000 -0.00002 -0.00002 1.91264 A36 1.87013 -0.00000 0.00000 -0.00001 -0.00001 1.87012 A37 1.94202 0.00001 0.00000 0.00020 0.00020 1.94222 A38 1.95003 -0.00000 0.00000 -0.00001 -0.00001 1.95001 A39 1.88119 -0.00000 0.00000 0.00002 0.00002 1.88121 D1 3.13075 -0.00000 0.00000 -0.00020 -0.00020 3.13055 D2 -0.94582 0.00000 0.00000 -0.00022 -0.00022 -0.94603 D3 1.06228 -0.00000 0.00000 -0.00023 -0.00023 1.06206 D4 -1.09733 -0.00000 0.00000 -0.00025 -0.00025 -1.09757 D5 1.10929 -0.00000 0.00000 -0.00026 -0.00026 1.10902 D6 3.11739 -0.00000 0.00000 -0.00028 -0.00028 3.11711 D7 1.05275 0.00000 0.00000 -0.00017 -0.00017 1.05258 D8 -3.02382 0.00000 0.00000 -0.00019 -0.00019 -3.02401 D9 -1.01572 0.00000 0.00000 -0.00020 -0.00020 -1.01592 D10 2.98474 0.00000 0.00000 0.00016 0.00016 2.98490 D11 -0.84176 -0.00000 0.00000 0.00002 0.00002 -0.84174 D12 1.07573 0.00000 0.00000 0.00014 0.00014 1.07587 D13 0.76495 -0.00000 0.00000 0.00018 0.00018 0.76513 D14 -3.06155 -0.00000 0.00000 0.00004 0.00004 -3.06150 D15 -1.14406 0.00000 0.00000 0.00016 0.00016 -1.14389 D16 -1.18686 0.00000 0.00000 0.00020 0.00020 -1.18666 D17 1.26982 -0.00000 0.00000 0.00006 0.00006 1.26989 D18 -3.09587 0.00000 0.00000 0.00018 0.00018 -3.09569 D19 -3.08867 -0.00000 0.00000 -0.00002 -0.00002 -3.08870 D20 -0.86884 -0.00000 0.00000 -0.00005 -0.00005 -0.86889 D21 1.06969 -0.00000 0.00000 -0.00005 -0.00005 1.06963 D22 0.73639 0.00000 0.00000 0.00011 0.00011 0.73651 D23 2.95622 0.00000 0.00000 0.00009 0.00009 2.95631 D24 -1.38843 0.00000 0.00000 0.00008 0.00008 -1.38835 D25 -1.14356 0.00000 0.00000 0.00004 0.00004 -1.14352 D26 1.07627 0.00000 0.00000 0.00002 0.00002 1.07629 D27 3.01480 0.00000 0.00000 0.00001 0.00001 3.01481 D28 2.98526 0.00000 0.00000 0.00024 0.00024 2.98550 D29 -1.23634 0.00000 0.00000 0.00025 0.00025 -1.23609 D30 0.81682 0.00000 0.00000 0.00023 0.00023 0.81705 D31 -0.86103 0.00000 0.00000 0.00009 0.00009 -0.86094 D32 1.20055 0.00000 0.00000 0.00010 0.00010 1.20065 D33 -3.02947 -0.00000 0.00000 0.00008 0.00008 -3.02939 D34 1.02650 -0.00000 0.00000 0.00012 0.00012 1.02661 D35 3.08808 -0.00000 0.00000 0.00013 0.00013 3.08821 D36 -1.14194 -0.00000 0.00000 0.00011 0.00011 -1.14183 D37 -1.01652 -0.00000 0.00000 -0.00043 -0.00043 -1.01694 D38 1.08710 0.00000 0.00000 -0.00028 -0.00028 1.08682 D39 -3.08320 0.00000 0.00000 -0.00041 -0.00041 -3.08361 D40 -0.97959 0.00000 0.00000 -0.00026 -0.00026 -0.97984 D41 1.10393 -0.00000 0.00000 -0.00040 -0.00040 1.10352 D42 -3.07565 -0.00000 0.00000 -0.00025 -0.00025 -3.07590 D43 3.09145 -0.00000 0.00000 -0.00015 -0.00015 3.09130 D44 -1.12057 -0.00000 0.00000 -0.00015 -0.00015 -1.12072 D45 1.01172 0.00000 0.00000 -0.00013 -0.00013 1.01160 D46 0.88907 -0.00000 0.00000 -0.00015 -0.00015 0.88893 D47 2.96024 -0.00000 0.00000 -0.00014 -0.00014 2.96009 D48 -1.19065 -0.00000 0.00000 -0.00012 -0.00012 -1.19078 D49 -1.11535 0.00000 0.00000 -0.00010 -0.00010 -1.11545 D50 0.95582 0.00000 0.00000 -0.00010 -0.00010 0.95572 D51 3.08811 0.00000 0.00000 -0.00008 -0.00008 3.08803 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-5.998060D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5164 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5018 -DE/DX = 0.0 ! ! R10 R(3,15) 1.7366 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5296 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0968 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0876 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0945 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R20 R(15,16) 0.973 -DE/DX = 0.0 ! ! R21 R(15,17) 0.9731 -DE/DX = 0.0 ! ! A1 A(2,1,20) 109.2221 -DE/DX = 0.0 ! ! A2 A(2,1,21) 112.9246 -DE/DX = 0.0 ! ! A3 A(2,1,22) 112.6567 -DE/DX = 0.0 ! ! A4 A(20,1,21) 106.0618 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.2439 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.3748 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0791 -DE/DX = 0.0 ! ! A8 A(1,2,18) 110.5558 -DE/DX = 0.0 ! ! A9 A(1,2,19) 108.951 -DE/DX = 0.0 ! ! A10 A(3,2,18) 108.9846 -DE/DX = 0.0 ! ! A11 A(3,2,19) 104.2115 -DE/DX = 0.0 ! ! A12 A(18,2,19) 105.1301 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8121 -DE/DX = 0.0 ! ! A14 A(2,3,11) 116.8963 -DE/DX = 0.0 ! ! A15 A(2,3,15) 104.5008 -DE/DX = 0.0 ! ! A16 A(4,3,11) 116.6963 -DE/DX = 0.0 ! ! A17 A(4,3,15) 101.1161 -DE/DX = 0.0 ! ! A18 A(11,3,15) 100.376 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.9508 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.729 -DE/DX = 0.0 ! ! A21 A(3,4,10) 104.24 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.8021 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.5829 -DE/DX = 0.0 ! ! A24 A(9,4,10) 104.5378 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.1634 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.1239 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.2143 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.2277 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.5763 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.3159 -DE/DX = 0.0 ! ! A31 A(3,11,12) 112.1035 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.1303 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.7524 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.847 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.5875 -DE/DX = 0.0 ! ! A36 A(13,11,14) 107.1508 -DE/DX = 0.0 ! ! A37 A(3,15,16) 111.2696 -DE/DX = 0.0 ! ! A38 A(3,15,17) 111.7283 -DE/DX = 0.0 ! ! A39 A(16,15,17) 107.7843 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.3789 -DE/DX = 0.0 ! ! D2 D(20,1,2,18) -54.1912 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 60.8644 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -62.8722 -DE/DX = 0.0 ! ! D5 D(21,1,2,18) 63.5576 -DE/DX = 0.0 ! ! D6 D(21,1,2,19) 178.6132 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 60.3182 -DE/DX = 0.0 ! ! D8 D(22,1,2,18) -173.252 -DE/DX = 0.0 ! ! D9 D(22,1,2,19) -58.1964 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 171.0132 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -48.2291 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 61.6348 -DE/DX = 0.0 ! ! D13 D(18,2,3,4) 43.8287 -DE/DX = 0.0 ! ! D14 D(18,2,3,11) -175.4137 -DE/DX = 0.0 ! ! D15 D(18,2,3,15) -65.5497 -DE/DX = 0.0 ! ! D16 D(19,2,3,4) -68.0021 -DE/DX = 0.0 ! ! D17 D(19,2,3,11) 72.7556 -DE/DX = 0.0 ! ! D18 D(19,2,3,15) -177.3805 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.9678 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -49.7808 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 61.2887 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 42.1921 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 169.3792 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -79.5513 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -65.5213 -DE/DX = 0.0 ! ! D26 D(15,3,4,9) 61.6658 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) 172.7353 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) 171.0428 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -70.8371 -DE/DX = 0.0 ! ! D30 D(2,3,11,14) 46.8005 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) -49.3336 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) 68.7864 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) -173.576 -DE/DX = 0.0 ! ! D34 D(15,3,11,12) 58.8138 -DE/DX = 0.0 ! ! D35 D(15,3,11,13) 176.9339 -DE/DX = 0.0 ! ! D36 D(15,3,11,14) -65.4285 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) -58.2421 -DE/DX = 0.0 ! ! D38 D(2,3,15,17) 62.2861 -DE/DX = 0.0 ! ! D39 D(4,3,15,16) -176.6544 -DE/DX = 0.0 ! ! D40 D(4,3,15,17) -56.1262 -DE/DX = 0.0 ! ! D41 D(11,3,15,16) 63.2503 -DE/DX = 0.0 ! ! D42 D(11,3,15,17) -176.2215 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 177.1272 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) -64.204 -DE/DX = 0.0 ! ! D45 D(3,4,5,8) 57.9676 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) 50.9401 -DE/DX = 0.0 ! ! D47 D(9,4,5,7) 169.609 -DE/DX = 0.0 ! ! D48 D(9,4,5,8) -68.2195 -DE/DX = 0.0 ! ! D49 D(10,4,5,6) -63.9046 -DE/DX = 0.0 ! ! D50 D(10,4,5,7) 54.7643 -DE/DX = 0.0 ! ! D51 D(10,4,5,8) 176.9358 -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 0.951046D+00 0.241732D+01 0.806330D+01 x -0.735659D-01 -0.186986D+00 -0.623718D+00 y 0.787499D+00 0.200162D+01 0.667670D+01 z -0.528130D+00 -0.134237D+01 -0.447767D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.752969D+02 0.111579D+02 0.124148D+02 aniso 0.146190D+02 0.216632D+01 0.241035D+01 xx 0.746581D+02 0.110632D+02 0.123095D+02 yx -0.325553D+00 -0.482420D-01 -0.536765D-01 yy 0.705673D+02 0.104570D+02 0.116350D+02 zx 0.673048D+01 0.997355D+00 0.110971D+01 zy -0.187678D+00 -0.278109D-01 -0.309438D-01 zz 0.806653D+02 0.119534D+02 0.132999D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.27683740 0.04396622 0.04015303 6 -0.19259616 -2.30858573 -1.64000788 6 2.35445901 -3.16408102 -2.63624412 6 2.29126055 -5.71594754 -3.92992953 6 4.78923283 -6.81316917 -4.88465291 1 4.44747832 -8.68410134 -5.67592907 1 5.62200554 -5.66275214 -6.37639004 1 6.17771127 -7.01999218 -3.37434236 1 1.32085479 -7.06368510 -2.69431622 1 0.99580311 -5.44680263 -5.52539373 6 4.00536868 -1.17845501 -3.81331654 1 5.89686145 -1.87925593 -4.20709607 1 3.13614936 -0.65314070 -5.61507356 1 4.12643681 0.53326502 -2.67572749 8 4.09724248 -3.86224649 0.05538759 1 4.22714171 -2.40078624 1.16359039 1 3.34055621 -5.23290826 1.01979101 1 -1.11849824 -3.90240996 -0.70418865 1 -1.31448319 -1.95731649 -3.34655979 1 -2.22831682 0.42180606 0.58065143 1 0.77172315 -0.19049908 1.80828761 1 0.42878968 1.72644598 -0.91480638 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.951046D+00 0.241732D+01 0.806330D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.951046D+00 0.241732D+01 0.806330D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.752969D+02 0.111579D+02 0.124148D+02 aniso 0.146190D+02 0.216632D+01 0.241035D+01 xx 0.736244D+02 0.109100D+02 0.121390D+02 yx -0.487106D+01 -0.721817D+00 -0.803129D+00 yy 0.777681D+02 0.115240D+02 0.128222D+02 zx -0.381553D+01 -0.565403D+00 -0.629096D+00 zy 0.530870D+01 0.786668D+00 0.875286D+00 zz 0.744983D+02 0.110395D+02 0.122831D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H15O1(1+)\ESSELMAN\10 -Sep-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C6H15O(+1) protonated 3-methyl-3-pentanol\\1,1\C,-0. 1485341887,-0.0014482541,-0.0197325143\C,0.0159152096,-0.0397102285,1. 5013860207\C,1.417996024,-0.167594091,2.0647393687\C,1.4932477046,0.01 92519589,3.5656584723\C,2.8730234587,-0.0199857288,4.224740934\H,2.766 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Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 45 minutes 55.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 53.7 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 14:32:35 2025.