Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556342/Gau-2443.inp" -scrdir="/scratch/webmo-13362/556342/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2444. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; -------------------------------- C8H17OCl 2-chloro,2-5-hexan-2-ol -------------------------------- Symbolic Z-matrix: Charge = 0 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 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 Cl 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.76 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.54 B18 1.09 B19 1.09 B20 1.09 B21 1.54 B22 1.09 B23 1.09 B24 1.09 B25 1.5 B26 1.05 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 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 A25 109.47122 D1 180. D2 -60. D3 180. D4 -60. D5 60. D6 -180. D7 180. D8 -60. D9 60. D10 60. D11 -60. D12 60. D13 120. D14 -120. D15 -180. D16 -180. D17 -60. D18 60. D19 60. D20 180. D21 -60. D22 60. D23 -60. D24 174.5941 25 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(1,18) 1.54 estimate D2E/DX2 ! ! R3 R(1,22) 1.54 estimate D2E/DX2 ! ! R4 R(1,26) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.09 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,14) 1.09 estimate D2E/DX2 ! ! R10 R(3,15) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.54 estimate D2E/DX2 ! ! R13 R(4,13) 1.76 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(9,10) 1.09 estimate D2E/DX2 ! ! R18 R(9,11) 1.09 estimate D2E/DX2 ! ! R19 R(9,12) 1.09 estimate D2E/DX2 ! ! R20 R(18,19) 1.09 estimate D2E/DX2 ! ! R21 R(18,20) 1.09 estimate D2E/DX2 ! ! R22 R(18,21) 1.09 estimate D2E/DX2 ! ! R23 R(22,23) 1.09 estimate D2E/DX2 ! ! R24 R(22,24) 1.09 estimate D2E/DX2 ! ! R25 R(22,25) 1.09 estimate D2E/DX2 ! ! R26 R(26,27) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,26) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,26) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.4712 estimate D2E/DX2 ! ! A18 A(14,3,15) 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(3,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,13) 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(4,9,10) 109.4712 estimate D2E/DX2 ! ! A32 A(4,9,11) 109.4712 estimate D2E/DX2 ! ! A33 A(4,9,12) 109.4712 estimate D2E/DX2 ! ! A34 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A35 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A36 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A37 A(1,18,19) 109.4712 estimate D2E/DX2 ! ! A38 A(1,18,20) 109.4712 estimate D2E/DX2 ! ! A39 A(1,18,21) 109.4712 estimate D2E/DX2 ! ! A40 A(19,18,20) 109.4712 estimate D2E/DX2 ! ! A41 A(19,18,21) 109.4712 estimate D2E/DX2 ! ! A42 A(20,18,21) 109.4712 estimate D2E/DX2 ! ! A43 A(1,22,23) 109.4712 estimate D2E/DX2 ! ! A44 A(1,22,24) 109.4712 estimate D2E/DX2 ! ! A45 A(1,22,25) 109.4712 estimate D2E/DX2 ! ! A46 A(23,22,24) 109.4712 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4712 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.4712 estimate D2E/DX2 ! ! A49 A(1,26,27) 109.4712 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(22,1,2,16) 180.0 estimate D2E/DX2 ! ! D6 D(22,1,2,17) -60.0 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(26,1,2,16) 60.0 estimate D2E/DX2 ! ! D9 D(26,1,2,17) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,18,19) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,18,20) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,18,21) 60.0 estimate D2E/DX2 ! ! D13 D(22,1,18,19) -60.0 estimate D2E/DX2 ! ! D14 D(22,1,18,20) 60.0 estimate D2E/DX2 ! ! D15 D(22,1,18,21) -180.0 estimate D2E/DX2 ! ! D16 D(26,1,18,19) 60.0 estimate D2E/DX2 ! ! D17 D(26,1,18,20) -180.0 estimate D2E/DX2 ! ! D18 D(26,1,18,21) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,22,23) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,22,24) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,22,25) 60.0 estimate D2E/DX2 ! ! D22 D(18,1,22,23) 60.0 estimate D2E/DX2 ! ! D23 D(18,1,22,24) 180.0 estimate D2E/DX2 ! ! D24 D(18,1,22,25) -60.0 estimate D2E/DX2 ! ! D25 D(26,1,22,23) -60.0 estimate D2E/DX2 ! ! D26 D(26,1,22,24) 60.0 estimate D2E/DX2 ! ! D27 D(26,1,22,25) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,26,27) 174.5941 estimate D2E/DX2 ! ! D29 D(18,1,26,27) -65.4059 estimate D2E/DX2 ! ! D30 D(22,1,26,27) 54.5941 estimate D2E/DX2 ! ! D31 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D32 D(1,2,3,14) -60.0 estimate D2E/DX2 ! ! D33 D(1,2,3,15) 60.0 estimate D2E/DX2 ! ! D34 D(16,2,3,4) 60.0 estimate D2E/DX2 ! ! D35 D(16,2,3,14) 180.0 estimate D2E/DX2 ! ! D36 D(16,2,3,15) -60.0 estimate D2E/DX2 ! ! D37 D(17,2,3,4) -60.0 estimate D2E/DX2 ! ! D38 D(17,2,3,14) 60.0 estimate D2E/DX2 ! ! D39 D(17,2,3,15) 180.0 estimate D2E/DX2 ! ! D40 D(2,3,4,5) -60.0 estimate D2E/DX2 ! ! D41 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D42 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D43 D(14,3,4,5) 180.0 estimate D2E/DX2 ! ! D44 D(14,3,4,9) 60.0 estimate D2E/DX2 ! ! D45 D(14,3,4,13) -60.0 estimate D2E/DX2 ! ! D46 D(15,3,4,5) 60.0 estimate D2E/DX2 ! ! D47 D(15,3,4,9) -60.0 estimate D2E/DX2 ! ! D48 D(15,3,4,13) 180.0 estimate D2E/DX2 ! ! D49 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D50 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D51 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D52 D(9,4,5,6) -60.0 estimate D2E/DX2 ! ! D53 D(9,4,5,7) 60.0 estimate D2E/DX2 ! ! D54 D(9,4,5,8) 180.0 estimate D2E/DX2 ! ! D55 D(13,4,5,6) 60.0 estimate D2E/DX2 ! ! D56 D(13,4,5,7) 180.0 estimate D2E/DX2 ! ! D57 D(13,4,5,8) -60.0 estimate D2E/DX2 ! ! D58 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D59 D(3,4,9,11) -60.0 estimate D2E/DX2 ! ! D60 D(3,4,9,12) 60.0 estimate D2E/DX2 ! ! D61 D(5,4,9,10) 60.0 estimate D2E/DX2 ! ! D62 D(5,4,9,11) 180.0 estimate D2E/DX2 ! ! D63 D(5,4,9,12) -60.0 estimate D2E/DX2 ! ! D64 D(13,4,9,10) -60.0 estimate D2E/DX2 ! ! D65 D(13,4,9,11) 60.0 estimate D2E/DX2 ! ! D66 D(13,4,9,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 151 maximum allowed number of steps= 162. 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 0.725963 1.257405 4.106667 6 1 0 0.725963 1.257405 5.196667 7 1 0 1.239794 2.147386 3.743333 8 1 0 -0.301699 1.257405 3.743333 9 6 0 2.903852 0.000000 4.106667 10 1 0 2.903852 0.000000 5.196667 11 1 0 3.417683 -0.889981 3.743333 12 1 0 3.417683 0.889981 3.743333 13 17 0 0.622254 -1.437034 4.180000 14 1 0 1.965757 -0.889981 1.690000 15 1 0 1.965757 0.889981 1.690000 16 1 0 -0.513831 0.889981 1.903333 17 1 0 -0.513831 -0.889981 1.903333 18 6 0 -1.451926 0.000000 -0.513333 19 1 0 -1.451926 0.000000 -1.603333 20 1 0 -1.965757 -0.889981 -0.150000 21 1 0 -1.965757 0.889981 -0.150000 22 6 0 0.725963 -1.257405 -0.513333 23 1 0 0.725963 -1.257405 -1.603333 24 1 0 1.753625 -1.257405 -0.150000 25 1 0 0.212132 -2.147386 -0.150000 26 8 0 0.707107 1.224745 -0.500000 27 1 0 0.788610 1.179384 -1.545849 --------------------------------------------------------------------- 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 4.355778 2.948875 2.514809 1.540000 0.000000 6 H 5.395687 3.934374 3.462461 2.163046 1.090000 7 H 4.490089 3.317082 2.740870 2.163046 1.090000 8 H 3.960383 2.554754 2.740870 2.163046 1.090000 9 C 5.029619 3.875582 2.514809 1.540000 2.514809 10 H 5.952957 4.669429 3.462461 2.163046 2.740870 11 H 5.146374 4.162607 2.740870 2.163046 3.462461 12 H 5.146374 4.162607 2.740870 2.163046 2.740870 13 Cl 4.463705 3.069506 2.697431 1.760000 2.697431 14 H 2.740870 2.163046 1.090000 2.163046 3.462461 15 H 2.740870 2.163046 1.090000 2.163046 2.740870 16 H 2.163046 1.090000 2.163046 2.740870 2.554754 17 H 2.163046 1.090000 2.163046 2.740870 3.317082 18 C 1.540000 2.514809 3.875582 5.029619 5.260101 19 H 2.163046 3.462461 4.669429 5.952957 6.239260 20 H 2.163046 2.740870 4.162607 5.146374 5.475019 21 H 2.163046 2.740870 4.162607 5.146374 5.049710 22 C 1.540000 2.514809 2.948875 4.355778 5.260101 23 H 2.163046 3.462461 3.934374 5.395687 6.239260 24 H 2.163046 2.740870 2.554754 3.960383 5.049710 25 H 2.163046 2.740870 3.317082 4.490089 5.475019 26 O 1.500000 2.482257 2.928185 4.337065 4.606821 27 H 2.098214 3.396368 3.845133 5.314332 5.653401 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 C 2.740870 2.740870 3.462461 0.000000 10 H 2.514809 3.080996 3.737486 1.090000 0.000000 11 H 3.737486 3.737486 4.294772 1.090000 1.779963 12 H 3.080996 2.514809 3.737486 1.090000 1.779963 13 Cl 2.881730 3.663345 2.881730 2.697431 2.881730 14 H 4.294772 3.737486 3.737486 2.740870 3.737486 15 H 3.737486 2.514809 3.080996 2.740870 3.737486 16 H 3.538097 2.835819 1.888280 4.162607 4.828941 17 H 4.122426 3.960606 2.835819 4.162607 4.828941 18 C 6.239260 5.475019 4.585117 6.349583 7.181706 19 H 7.250122 6.359518 5.611678 7.181706 8.075444 20 H 6.359518 5.887206 4.747462 6.528734 7.286426 21 H 5.997266 5.197564 4.249957 6.528734 7.286426 22 C 6.239260 5.475019 5.049710 5.260101 6.239260 23 H 7.250122 6.359518 5.997266 6.239260 7.250122 24 H 5.997266 5.197564 5.070174 4.585117 5.611678 25 H 6.359518 5.887206 5.197564 5.475019 6.359518 26 O 5.696791 4.375031 4.361724 5.248530 6.227174 27 H 6.743258 5.395928 5.400954 6.149482 7.164266 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 Cl 2.881730 3.663345 0.000000 14 H 2.514809 3.080996 2.881730 0.000000 15 H 3.080996 2.514809 3.663345 1.779963 0.000000 16 H 4.691553 4.340783 3.448028 3.059760 2.488748 17 H 4.340783 4.691553 2.602531 2.488748 3.059760 18 C 6.528734 6.528734 5.328665 4.162607 4.162607 19 H 7.286426 7.286426 6.309852 4.828941 4.828941 20 H 6.643754 6.878062 5.074048 4.340783 4.691553 21 H 6.878062 6.643754 5.555331 4.691553 4.340783 22 C 5.049710 5.475019 4.697914 2.554754 3.317082 23 H 5.997266 6.359518 5.787052 3.538097 4.122426 24 H 4.249957 4.747462 4.478969 1.888280 2.835819 25 H 5.197564 5.887206 4.407006 2.835819 3.960606 26 O 5.461242 5.046302 5.384670 3.294293 2.548012 27 H 6.258574 5.913648 6.297512 4.017296 3.455452 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 C 2.740870 2.740870 0.000000 19 H 3.737486 3.737486 1.090000 0.000000 20 H 3.080995 2.514809 1.090000 1.779963 0.000000 21 H 2.514809 3.080996 1.090000 1.779963 1.779963 22 C 3.462461 2.740870 2.514809 2.740870 2.740870 23 H 4.294772 3.737486 2.740870 2.514809 3.080996 24 H 3.737486 3.080996 3.462461 3.737486 3.737486 25 H 3.737486 2.514809 2.740870 3.080996 2.514810 26 O 2.716389 3.426188 2.482257 2.716389 3.426188 27 H 3.698238 4.227941 2.734417 2.532637 3.717150 21 22 23 24 25 21 H 0.000000 22 C 3.462461 0.000000 23 H 3.737486 1.090000 0.000000 24 H 4.294772 1.090000 1.779963 0.000000 25 H 3.737486 1.090000 1.779963 1.779963 0.000000 26 O 2.716389 2.482257 2.716389 2.716389 3.426188 27 H 3.101400 2.647254 2.438272 2.969442 3.653508 26 27 26 O 0.000000 27 H 1.050000 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.131202 -0.003674 0.013299 2 6 0 -0.678721 -0.221393 0.476439 3 6 0 0.277774 0.544574 -0.456305 4 6 0 1.730254 0.326855 0.006835 5 6 0 1.892953 0.846002 1.447534 6 1 0 2.921008 0.691902 1.775341 7 1 0 1.657055 1.909697 1.479255 8 1 0 1.215953 0.303856 2.107723 9 6 0 2.686749 1.092822 -0.925909 10 1 0 3.714804 0.938722 -0.598102 11 1 0 2.571593 0.725374 -1.945625 12 1 0 2.450851 2.156517 -0.894189 13 17 0 2.111154 -1.390670 -0.044383 14 1 0 0.162617 0.177126 -1.476021 15 1 0 0.041876 1.608269 -0.424585 16 1 0 -0.563564 0.146055 1.496155 17 1 0 -0.442823 -1.285088 0.444719 18 6 0 -3.087696 -0.769641 0.946043 19 1 0 -4.115751 -0.615541 0.618237 20 1 0 -2.851799 -1.833335 0.914323 21 1 0 -2.972540 -0.402192 1.965759 22 6 0 -2.293900 -0.522821 -1.427400 23 1 0 -3.321955 -0.368721 -1.755207 24 1 0 -1.616901 0.019325 -2.087589 25 1 0 -2.058002 -1.586515 -1.459120 26 8 0 -2.455832 1.460126 0.056951 27 1 0 -3.412653 1.618584 -0.345397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8477886 0.5798155 0.5468754 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 679.3237043899 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.52D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1291 637. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1028 260. Error on total polarization charges = 0.01020 SCF Done: E(RB3LYP) = -850.509954095 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0061 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53272 -19.14315 -10.24748 -10.23995 -10.18081 Alpha occ. eigenvalues -- -10.17880 -10.17834 -10.17648 -10.16918 -10.16863 Alpha occ. eigenvalues -- -9.45046 -7.21369 -7.20482 -7.20475 -0.97920 Alpha occ. eigenvalues -- -0.88254 -0.79671 -0.76265 -0.72211 -0.69478 Alpha occ. eigenvalues -- -0.68562 -0.63701 -0.55250 -0.54559 -0.48320 Alpha occ. eigenvalues -- -0.47197 -0.46200 -0.44605 -0.42974 -0.42572 Alpha occ. eigenvalues -- -0.41075 -0.40842 -0.39568 -0.38675 -0.37369 Alpha occ. eigenvalues -- -0.36923 -0.35478 -0.35243 -0.34681 -0.33538 Alpha occ. eigenvalues -- -0.32039 -0.30575 -0.29276 -0.28893 -0.26083 Alpha virt. eigenvalues -- 0.04612 0.05893 0.09285 0.11159 0.12157 Alpha virt. eigenvalues -- 0.12378 0.15125 0.15248 0.15888 0.16056 Alpha virt. eigenvalues -- 0.16982 0.18028 0.18786 0.19297 0.19928 Alpha virt. eigenvalues -- 0.20273 0.20679 0.20943 0.21855 0.22427 Alpha virt. eigenvalues -- 0.24809 0.24940 0.25569 0.27800 0.29141 Alpha virt. eigenvalues -- 0.29904 0.38598 0.43409 0.46582 0.48902 Alpha virt. eigenvalues -- 0.49515 0.51236 0.51933 0.53347 0.54367 Alpha virt. eigenvalues -- 0.56362 0.57250 0.58054 0.60063 0.61664 Alpha virt. eigenvalues -- 0.63607 0.67491 0.68263 0.69925 0.71165 Alpha virt. eigenvalues -- 0.71774 0.72919 0.73124 0.75300 0.79545 Alpha virt. eigenvalues -- 0.80528 0.83868 0.84890 0.85616 0.87899 Alpha virt. eigenvalues -- 0.89137 0.89756 0.90228 0.91080 0.91224 Alpha virt. eigenvalues -- 0.91868 0.92471 0.93235 0.94065 0.94388 Alpha virt. eigenvalues -- 0.95714 0.96734 0.97100 0.97900 0.98721 Alpha virt. eigenvalues -- 0.99617 1.02171 1.04356 1.04949 1.06092 Alpha virt. eigenvalues -- 1.07522 1.11271 1.18135 1.21288 1.26132 Alpha virt. eigenvalues -- 1.27659 1.38322 1.38825 1.43876 1.44948 Alpha virt. eigenvalues -- 1.46400 1.48323 1.54296 1.61805 1.64320 Alpha virt. eigenvalues -- 1.66677 1.71145 1.74918 1.77103 1.83161 Alpha virt. eigenvalues -- 1.84394 1.85485 1.86735 1.87200 1.89760 Alpha virt. eigenvalues -- 1.90687 1.92297 1.93840 1.97387 1.99526 Alpha virt. eigenvalues -- 2.01474 2.08518 2.10617 2.12022 2.14341 Alpha virt. eigenvalues -- 2.17458 2.21553 2.22789 2.24581 2.24664 Alpha virt. eigenvalues -- 2.25197 2.26168 2.28723 2.30310 2.31061 Alpha virt. eigenvalues -- 2.36994 2.38756 2.42688 2.47591 2.51215 Alpha virt. eigenvalues -- 2.55728 2.60192 2.63186 2.68519 2.73629 Alpha virt. eigenvalues -- 2.79241 2.87405 2.93291 3.74719 4.12434 Alpha virt. eigenvalues -- 4.22141 4.29301 4.30733 4.32203 4.33148 Alpha virt. eigenvalues -- 4.46705 4.56625 4.69704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611981 0.379222 -0.032473 0.004685 0.000306 -0.000003 2 C 0.379222 5.126168 0.367322 -0.044759 -0.010573 0.000390 3 C -0.032473 0.367322 5.118727 0.352223 -0.060022 0.005460 4 C 0.004685 -0.044759 0.352223 5.053769 0.365728 -0.033715 5 C 0.000306 -0.010573 -0.060022 0.365728 5.176337 0.369670 6 H -0.000003 0.000390 0.005460 -0.033715 0.369670 0.552446 7 H -0.000051 -0.000593 -0.003015 -0.026844 0.367691 -0.026462 8 H -0.000046 0.000571 -0.007551 -0.034608 0.372669 -0.025540 9 C -0.000094 0.004598 -0.059235 0.371132 -0.060944 -0.004567 10 H 0.000002 -0.000173 0.005265 -0.032543 -0.004527 0.004261 11 H -0.000001 0.000009 -0.005160 -0.033047 0.005721 -0.000058 12 H -0.000009 0.000034 -0.003078 -0.026735 -0.003937 -0.000084 13 Cl -0.000099 -0.014660 -0.072520 0.234660 -0.076910 -0.000185 14 H -0.006654 -0.038414 0.372025 -0.036662 0.005855 -0.000165 15 H -0.006096 -0.036376 0.368011 -0.029287 -0.005289 -0.000016 16 H -0.027605 0.361567 -0.038561 -0.007603 0.001058 -0.000049 17 H -0.027952 0.372437 -0.036736 -0.007086 -0.000782 -0.000048 18 C 0.382158 -0.069182 0.005139 -0.000118 -0.000002 -0.000000 19 H -0.025943 0.005577 -0.000182 0.000002 0.000000 0.000000 20 H -0.025139 -0.001397 -0.000112 -0.000007 0.000000 -0.000000 21 H -0.027007 -0.006848 -0.000014 -0.000003 -0.000008 0.000000 22 C 0.374785 -0.066649 -0.013593 0.000360 -0.000018 0.000000 23 H -0.027104 0.005790 0.000362 -0.000004 0.000000 -0.000000 24 H -0.029437 -0.009389 0.000082 -0.000038 -0.000007 0.000000 25 H -0.024563 -0.002159 0.000035 -0.000047 0.000001 -0.000000 26 O 0.214958 -0.046978 -0.003003 0.000162 -0.000009 -0.000000 27 H -0.016510 0.005869 0.000137 0.000003 0.000001 -0.000000 7 8 9 10 11 12 1 C -0.000051 -0.000046 -0.000094 0.000002 -0.000001 -0.000009 2 C -0.000593 0.000571 0.004598 -0.000173 0.000009 0.000034 3 C -0.003015 -0.007551 -0.059235 0.005265 -0.005160 -0.003078 4 C -0.026844 -0.034608 0.371132 -0.032543 -0.033047 -0.026735 5 C 0.367691 0.372669 -0.060944 -0.004527 0.005721 -0.003937 6 H -0.026462 -0.025540 -0.004567 0.004261 -0.000058 -0.000084 7 H 0.543552 -0.027378 -0.003537 -0.000053 -0.000015 0.002251 8 H -0.027378 0.544623 0.005379 -0.000058 -0.000209 -0.000003 9 C -0.003537 0.005379 5.152907 0.368388 0.370783 0.367205 10 H -0.000053 -0.000058 0.368388 0.555637 -0.027275 -0.026829 11 H -0.000015 -0.000209 0.370783 -0.027275 0.552142 -0.026558 12 H 0.002251 -0.000003 0.367205 -0.026829 -0.026558 0.545721 13 Cl 0.005495 -0.000111 -0.072474 0.000158 -0.000097 0.005542 14 H -0.000002 -0.000053 -0.004258 -0.000063 0.004945 -0.000148 15 H 0.002430 0.000113 -0.003161 -0.000025 -0.000170 0.002726 16 H 0.000564 0.004286 0.000038 0.000001 0.000005 -0.000001 17 H 0.000028 0.000912 0.000223 0.000004 -0.000005 -0.000008 18 C -0.000001 0.000018 0.000002 -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000001 -0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000017 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000006 -0.000004 0.000000 -0.000008 0.000001 23 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000001 0.000018 -0.000000 -0.000016 0.000001 25 H -0.000000 0.000001 0.000000 -0.000000 0.000000 0.000000 26 O 0.000002 -0.000013 0.000001 0.000000 0.000000 -0.000003 27 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000099 -0.006654 -0.006096 -0.027605 -0.027952 0.382158 2 C -0.014660 -0.038414 -0.036376 0.361567 0.372437 -0.069182 3 C -0.072520 0.372025 0.368011 -0.038561 -0.036736 0.005139 4 C 0.234660 -0.036662 -0.029287 -0.007603 -0.007086 -0.000118 5 C -0.076910 0.005855 -0.005289 0.001058 -0.000782 -0.000002 6 H -0.000185 -0.000165 -0.000016 -0.000049 -0.000048 -0.000000 7 H 0.005495 -0.000002 0.002430 0.000564 0.000028 -0.000001 8 H -0.000111 -0.000053 0.000113 0.004286 0.000912 0.000018 9 C -0.072474 -0.004258 -0.003161 0.000038 0.000223 0.000002 10 H 0.000158 -0.000063 -0.000025 0.000001 0.000004 -0.000000 11 H -0.000097 0.004945 -0.000170 0.000005 -0.000005 -0.000000 12 H 0.005542 -0.000148 0.002726 -0.000001 -0.000008 -0.000000 13 Cl 17.079630 -0.000293 0.005251 0.000212 0.009783 0.000003 14 H -0.000293 0.574535 -0.031559 0.005167 -0.004275 0.000047 15 H 0.005251 -0.031559 0.553980 -0.003694 0.004846 0.000419 16 H 0.000212 0.005167 -0.003694 0.582656 -0.032504 -0.006721 17 H 0.009783 -0.004275 0.004846 -0.032504 0.558393 -0.001938 18 C 0.000003 0.000047 0.000419 -0.006721 -0.001938 5.196089 19 H 0.000000 0.000002 -0.000002 -0.000066 -0.000019 0.360400 20 H -0.000012 0.000002 -0.000021 0.000213 0.002402 0.349606 21 H 0.000001 0.000005 -0.000004 0.005558 -0.000045 0.362850 22 C -0.000009 0.001325 -0.000525 0.006503 -0.004222 -0.075302 23 H 0.000001 -0.000058 -0.000065 -0.000171 -0.000011 -0.006287 24 H -0.000003 0.004471 0.001387 -0.000103 0.000320 0.006216 25 H 0.000097 0.000324 0.000050 -0.000136 0.002250 -0.000474 26 O -0.000013 -0.000304 0.012083 0.001037 0.002336 -0.046079 27 H 0.000001 -0.000058 -0.000423 -0.000183 -0.000163 -0.003468 19 20 21 22 23 24 1 C -0.025943 -0.025139 -0.027007 0.374785 -0.027104 -0.029437 2 C 0.005577 -0.001397 -0.006848 -0.066649 0.005790 -0.009389 3 C -0.000182 -0.000112 -0.000014 -0.013593 0.000362 0.000082 4 C 0.000002 -0.000007 -0.000003 0.000360 -0.000004 -0.000038 5 C 0.000000 0.000000 -0.000008 -0.000018 0.000000 -0.000007 6 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.000000 8 H -0.000000 0.000001 -0.000017 -0.000006 -0.000000 -0.000001 9 C -0.000000 -0.000000 0.000000 -0.000004 -0.000000 0.000018 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.000016 12 H 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000001 13 Cl 0.000000 -0.000012 0.000001 -0.000009 0.000001 -0.000003 14 H 0.000002 0.000002 0.000005 0.001325 -0.000058 0.004471 15 H -0.000002 -0.000021 -0.000004 -0.000525 -0.000065 0.001387 16 H -0.000066 0.000213 0.005558 0.006503 -0.000171 -0.000103 17 H -0.000019 0.002402 -0.000045 -0.004222 -0.000011 0.000320 18 C 0.360400 0.349606 0.362850 -0.075302 -0.006287 0.006216 19 H 0.571574 -0.026256 -0.028683 -0.006091 0.004391 -0.000087 20 H -0.026256 0.576030 -0.026514 -0.000857 0.000191 -0.000113 21 H -0.028683 -0.026514 0.565778 0.006432 -0.000077 -0.000220 22 C -0.006091 -0.000857 0.006432 5.220338 0.361370 0.364935 23 H 0.004391 0.000191 -0.000077 0.361370 0.568427 -0.027212 24 H -0.000087 -0.000113 -0.000220 0.364935 -0.027212 0.557021 25 H 0.000142 0.000675 -0.000120 0.350097 -0.025991 -0.027193 26 O -0.001029 0.003420 0.001390 -0.045704 -0.001847 0.001217 27 H 0.003789 -0.000084 -0.000402 -0.005220 0.004537 -0.000306 25 26 27 1 C -0.024563 0.214958 -0.016510 2 C -0.002159 -0.046978 0.005869 3 C 0.000035 -0.003003 0.000137 4 C -0.000047 0.000162 0.000003 5 C 0.000001 -0.000009 0.000001 6 H -0.000000 -0.000000 -0.000000 7 H -0.000000 0.000002 -0.000000 8 H 0.000001 -0.000013 0.000000 9 C 0.000000 0.000001 -0.000000 10 H -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000003 0.000000 13 Cl 0.000097 -0.000013 0.000001 14 H 0.000324 -0.000304 -0.000058 15 H 0.000050 0.012083 -0.000423 16 H -0.000136 0.001037 -0.000183 17 H 0.002250 0.002336 -0.000163 18 C -0.000474 -0.046079 -0.003468 19 H 0.000142 -0.001029 0.003789 20 H 0.000675 0.003420 -0.000084 21 H -0.000120 0.001390 -0.000402 22 C 0.350097 -0.045704 -0.005220 23 H -0.025991 -0.001847 0.004537 24 H -0.027193 0.001217 -0.000306 25 H 0.572397 0.003419 -0.000022 26 O 0.003419 8.372280 0.219068 27 H -0.000022 0.219068 0.400291 Mulliken charges: 1 1 C 0.308690 2 C -0.281405 3 C -0.259531 4 C -0.069617 5 C -0.442008 6 H 0.158664 7 H 0.165938 8 H 0.167019 9 C -0.432398 10 H 0.157830 11 H 0.159015 12 H 0.163913 13 Cl -0.103448 14 H 0.154263 15 H 0.165414 16 H 0.148529 17 H 0.161862 18 C -0.453372 19 H 0.142480 20 H 0.147970 21 H 0.147949 22 C -0.467938 23 H 0.143757 24 H 0.158459 25 H 0.151214 26 O -0.686391 27 H 0.393142 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308690 2 C 0.028986 3 C 0.060147 4 C -0.069617 5 C 0.049612 9 C 0.048360 13 Cl -0.103448 18 C -0.014973 22 C -0.014508 26 O -0.293249 Electronic spatial extent (au): = 2278.7193 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8016 Y= 0.9710 Z= -0.6210 Tot= 2.1388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4731 YY= -73.2988 ZZ= -70.5866 XY= 5.2849 XZ= 2.9965 YZ= -1.1753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3131 YY= -3.5126 ZZ= -0.8005 XY= 5.2849 XZ= 2.9965 YZ= -1.1753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.2688 YYY= 0.6653 ZZZ= 0.2422 XYY= -2.6092 XXY= 19.1969 XXZ= -9.1182 XZZ= -0.0227 YZZ= 1.7551 YYZ= -2.1265 XYZ= 4.1855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1925.1798 YYYY= -476.2370 ZZZZ= -422.7222 XXXY= -61.6674 XXXZ= 46.8087 YYYX= -20.8246 YYYZ= -2.3442 ZZZX= -4.6108 ZZZY= -0.9162 XXYY= -424.7593 XXZZ= -423.1290 YYZZ= -157.0702 XXYZ= -12.6122 YYXZ= 8.0741 ZZXY= -10.1229 N-N= 6.793237043899D+02 E-N=-3.358213419043D+03 KE= 8.453806453338D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002823305 0.002413950 -0.018173353 2 6 0.022999578 0.011683576 -0.022178273 3 6 -0.020689981 -0.005094398 0.014491158 4 6 0.028905836 0.040409889 -0.013587733 5 6 -0.000704756 -0.011376179 0.003620632 6 1 -0.001105369 0.002893198 0.003034150 7 1 0.000907346 0.002929101 -0.000820411 8 1 -0.001279927 0.004443076 0.005185888 9 6 -0.010601391 -0.006200248 0.000985785 10 1 0.003666282 0.000155822 0.003304461 11 1 0.004228095 -0.001587983 0.000283839 12 1 0.001892525 0.002179141 -0.000729243 13 17 -0.012780788 -0.027926365 0.015614982 14 1 0.004126335 0.000559557 0.002439887 15 1 0.002936080 0.001060883 0.000022493 16 1 -0.003946548 0.000009837 -0.002587579 17 1 -0.003633159 0.000140214 -0.002454216 18 6 0.012379363 0.004480683 0.002616511 19 1 -0.003456239 -0.000227747 -0.004157241 20 1 -0.003888924 -0.002057503 -0.000475210 21 1 -0.003741373 0.002232097 -0.000299473 22 6 -0.001758700 0.012070583 0.000480126 23 1 0.000898189 -0.002972254 -0.004055884 24 1 0.001721566 -0.003751624 -0.005219202 25 1 0.000214804 -0.004517891 -0.000486754 26 8 -0.006208519 -0.017892801 -0.034407200 27 1 -0.008257020 -0.004056615 0.057551860 ------------------------------------------------------------------- Cartesian Forces: Max 0.057551860 RMS 0.012137837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057790198 RMS 0.009021104 Search for a local minimum. Step number 1 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00369 0.03840 0.03840 Eigenvalues --- 0.04739 0.04739 0.04896 0.04896 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05848 0.05848 0.06513 Eigenvalues --- 0.06513 0.07655 0.07655 0.11701 0.11701 Eigenvalues --- 0.15972 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17557 0.17557 0.21948 0.21948 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.29539 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-4.20809922D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.12060593 RMS(Int)= 0.00266519 Iteration 2 RMS(Cart)= 0.00452913 RMS(Int)= 0.00052865 Iteration 3 RMS(Cart)= 0.00001521 RMS(Int)= 0.00052861 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00663 0.00000 0.01693 0.01693 2.92711 R2 2.91018 -0.00045 0.00000 -0.00115 -0.00115 2.90903 R3 2.91018 0.00292 0.00000 0.00747 0.00747 2.91764 R4 2.83459 -0.03245 0.00000 -0.07414 -0.07414 2.76045 R5 2.91018 0.01081 0.00000 0.02760 0.02760 2.93778 R6 2.05980 0.00101 0.00000 0.00216 0.00216 2.06196 R7 2.05980 0.00078 0.00000 0.00167 0.00167 2.06147 R8 2.91018 0.01690 0.00000 0.04315 0.04315 2.95333 R9 2.05980 0.00068 0.00000 0.00145 0.00145 2.06125 R10 2.05980 0.00224 0.00000 0.00480 0.00480 2.06460 R11 2.91018 0.00379 0.00000 0.00969 0.00969 2.91987 R12 2.91018 0.00051 0.00000 0.00131 0.00131 2.91149 R13 3.32592 0.03403 0.00000 0.08429 0.08429 3.41020 R14 2.05980 0.00303 0.00000 0.00650 0.00650 2.06630 R15 2.05980 0.00309 0.00000 0.00662 0.00662 2.06642 R16 2.05980 -0.00052 0.00000 -0.00112 -0.00112 2.05868 R17 2.05980 0.00331 0.00000 0.00708 0.00708 2.06688 R18 2.05980 0.00320 0.00000 0.00685 0.00685 2.06665 R19 2.05980 0.00291 0.00000 0.00624 0.00624 2.06604 R20 2.05980 0.00416 0.00000 0.00891 0.00891 2.06871 R21 2.05980 0.00335 0.00000 0.00718 0.00718 2.06698 R22 2.05980 0.00349 0.00000 0.00747 0.00747 2.06727 R23 2.05980 0.00406 0.00000 0.00869 0.00869 2.06849 R24 2.05980 -0.00012 0.00000 -0.00025 -0.00025 2.05955 R25 2.05980 0.00342 0.00000 0.00734 0.00734 2.06714 R26 1.98421 -0.05779 0.00000 -0.10956 -0.10956 1.87465 A1 1.91063 -0.00085 0.00000 -0.00137 -0.00231 1.90833 A2 1.91063 0.01220 0.00000 0.06692 0.06707 1.97771 A3 1.91063 -0.00896 0.00000 -0.05139 -0.05158 1.85905 A4 1.91063 -0.00521 0.00000 -0.00814 -0.00875 1.90189 A5 1.91063 0.00282 0.00000 -0.00652 -0.00703 1.90361 A6 1.91063 -0.00001 0.00000 0.00051 0.00129 1.91192 A7 1.91063 0.02951 0.00000 0.10130 0.10120 2.01183 A8 1.91063 -0.01112 0.00000 -0.04545 -0.04609 1.86454 A9 1.91063 -0.01033 0.00000 -0.03364 -0.03569 1.87494 A10 1.91063 -0.00707 0.00000 -0.01563 -0.01443 1.89620 A11 1.91063 -0.00488 0.00000 0.00352 0.00364 1.91428 A12 1.91063 0.00388 0.00000 -0.01010 -0.01158 1.89905 A13 1.91063 0.04077 0.00000 0.13969 0.13958 2.05021 A14 1.91063 -0.00888 0.00000 -0.01376 -0.01333 1.89731 A15 1.91063 -0.01086 0.00000 -0.02575 -0.02531 1.88533 A16 1.91063 -0.01396 0.00000 -0.04655 -0.04840 1.86223 A17 1.91063 -0.01259 0.00000 -0.04097 -0.04211 1.86852 A18 1.91063 0.00551 0.00000 -0.01266 -0.01487 1.89577 A19 1.91063 0.01136 0.00000 0.06027 0.06008 1.97072 A20 1.91063 -0.00524 0.00000 -0.01858 -0.01838 1.89225 A21 1.91063 0.00106 0.00000 0.01233 0.01168 1.92231 A22 1.91063 -0.00340 0.00000 -0.01623 -0.01619 1.89444 A23 1.91063 -0.00275 0.00000 -0.00993 -0.01120 1.89944 A24 1.91063 -0.00104 0.00000 -0.02785 -0.02811 1.88252 A25 1.91063 0.00256 0.00000 0.00906 0.00892 1.91955 A26 1.91063 -0.00109 0.00000 -0.00506 -0.00510 1.90553 A27 1.91063 0.00910 0.00000 0.03972 0.03952 1.95015 A28 1.91063 -0.00196 0.00000 -0.01230 -0.01228 1.89836 A29 1.91063 -0.00551 0.00000 -0.02168 -0.02196 1.88867 A30 1.91063 -0.00310 0.00000 -0.00974 -0.00984 1.90080 A31 1.91063 0.00470 0.00000 0.02032 0.02020 1.93084 A32 1.91063 0.00385 0.00000 0.01640 0.01629 1.92692 A33 1.91063 -0.00086 0.00000 -0.00491 -0.00489 1.90575 A34 1.91063 -0.00348 0.00000 -0.01167 -0.01192 1.89871 A35 1.91063 -0.00221 0.00000 -0.01013 -0.01011 1.90052 A36 1.91063 -0.00200 0.00000 -0.01000 -0.00997 1.90066 A37 1.91063 0.00384 0.00000 0.01584 0.01574 1.92638 A38 1.91063 0.00288 0.00000 0.01189 0.01181 1.92244 A39 1.91063 0.00248 0.00000 0.01036 0.01028 1.92091 A40 1.91063 -0.00341 0.00000 -0.01427 -0.01436 1.89627 A41 1.91063 -0.00314 0.00000 -0.01293 -0.01302 1.89761 A42 1.91063 -0.00266 0.00000 -0.01088 -0.01095 1.89969 A43 1.91063 0.00193 0.00000 0.00553 0.00548 1.91612 A44 1.91063 0.00783 0.00000 0.03419 0.03393 1.94456 A45 1.91063 0.00259 0.00000 0.01139 0.01118 1.92181 A46 1.91063 -0.00527 0.00000 -0.02310 -0.02321 1.88742 A47 1.91063 -0.00332 0.00000 -0.01733 -0.01732 1.89331 A48 1.91063 -0.00377 0.00000 -0.01068 -0.01108 1.89955 A49 1.91063 -0.01499 0.00000 -0.06201 -0.06201 1.84862 D1 -3.14159 0.00305 0.00000 0.05173 0.05183 -3.08976 D2 -1.04720 0.00566 0.00000 0.06678 0.06590 -0.98130 D3 1.04720 -0.00272 0.00000 0.00598 0.00679 1.05399 D4 1.04720 0.00248 0.00000 0.02156 0.02107 1.06827 D5 3.14159 0.00508 0.00000 0.03661 0.03514 -3.10645 D6 -1.04720 -0.00329 0.00000 -0.02419 -0.02396 -1.07116 D7 -1.04720 0.00051 0.00000 0.01143 0.01209 -1.03511 D8 1.04720 0.00311 0.00000 0.02648 0.02616 1.07336 D9 3.14159 -0.00526 0.00000 -0.03432 -0.03295 3.10865 D10 -3.14159 -0.00692 0.00000 -0.04687 -0.04681 3.09478 D11 -1.04720 -0.00698 0.00000 -0.04736 -0.04730 -1.09449 D12 1.04720 -0.00695 0.00000 -0.04707 -0.04702 1.00018 D13 -1.04720 0.00431 0.00000 0.02926 0.02902 -1.01818 D14 1.04720 0.00425 0.00000 0.02877 0.02853 1.07573 D15 3.14159 0.00428 0.00000 0.02906 0.02881 -3.11278 D16 1.04720 0.00284 0.00000 0.02091 0.02109 1.06829 D17 3.14159 0.00278 0.00000 0.02041 0.02061 -3.12099 D18 -1.04720 0.00281 0.00000 0.02071 0.02089 -1.02631 D19 3.14159 0.00126 0.00000 0.00290 0.00275 -3.13884 D20 -1.04720 0.00079 0.00000 -0.00106 -0.00126 -1.04845 D21 1.04720 0.00255 0.00000 0.01377 0.01376 1.06095 D22 1.04720 -0.00198 0.00000 -0.03141 -0.03160 1.01559 D23 3.14159 -0.00245 0.00000 -0.03538 -0.03561 3.10598 D24 -1.04720 -0.00069 0.00000 -0.02055 -0.02060 -1.06780 D25 -1.04720 -0.00225 0.00000 -0.01875 -0.01851 -1.06570 D26 1.04720 -0.00272 0.00000 -0.02272 -0.02252 1.02468 D27 3.14159 -0.00096 0.00000 -0.00789 -0.00750 3.13409 D28 3.04724 0.00489 0.00000 0.03190 0.03172 3.07896 D29 -1.14155 0.00009 0.00000 -0.00525 -0.00491 -1.14645 D30 0.95285 -0.00456 0.00000 -0.01890 -0.01906 0.93378 D31 3.14159 -0.00087 0.00000 -0.01356 -0.01415 3.12744 D32 -1.04720 0.00157 0.00000 0.00654 0.00669 -1.04050 D33 1.04720 -0.00376 0.00000 -0.03316 -0.03367 1.01353 D34 1.04720 -0.00099 0.00000 -0.01035 -0.01090 1.03630 D35 3.14159 0.00145 0.00000 0.00975 0.00995 -3.13164 D36 -1.04720 -0.00388 0.00000 -0.02995 -0.03041 -1.07761 D37 -1.04720 0.00157 0.00000 0.00943 0.00973 -1.03746 D38 1.04720 0.00401 0.00000 0.02953 0.03058 1.07778 D39 3.14159 -0.00133 0.00000 -0.01017 -0.00978 3.13181 D40 -1.04720 -0.00124 0.00000 -0.00932 -0.00980 -1.05700 D41 3.14159 -0.00083 0.00000 -0.01497 -0.01519 3.12640 D42 1.04720 0.00300 0.00000 0.02297 0.02314 1.07034 D43 3.14159 -0.00679 0.00000 -0.04950 -0.04877 3.09283 D44 1.04720 -0.00638 0.00000 -0.05515 -0.05416 0.99304 D45 -1.04720 -0.00255 0.00000 -0.01721 -0.01582 -1.06302 D46 1.04720 0.00271 0.00000 0.01960 0.01843 1.06563 D47 -1.04720 0.00312 0.00000 0.01395 0.01303 -1.03416 D48 3.14159 0.00695 0.00000 0.05189 0.05137 -3.09022 D49 3.14159 0.00399 0.00000 0.03145 0.03151 -3.11009 D50 -1.04720 0.00249 0.00000 0.01884 0.01878 -1.02842 D51 1.04720 0.00359 0.00000 0.02813 0.02805 1.07525 D52 -1.04720 0.00245 0.00000 0.03566 0.03565 -1.01155 D53 1.04720 0.00095 0.00000 0.02305 0.02292 1.07012 D54 3.14159 0.00205 0.00000 0.03234 0.03219 -3.10940 D55 1.04720 -0.00259 0.00000 -0.01447 -0.01426 1.03294 D56 3.14159 -0.00409 0.00000 -0.02708 -0.02699 3.11460 D57 -1.04720 -0.00298 0.00000 -0.01779 -0.01772 -1.06491 D58 3.14159 0.00328 0.00000 0.01817 0.01794 -3.12366 D59 -1.04720 0.00425 0.00000 0.02636 0.02628 -1.02092 D60 1.04720 0.00363 0.00000 0.02114 0.02099 1.06819 D61 1.04720 -0.00535 0.00000 -0.03433 -0.03430 1.01290 D62 3.14159 -0.00437 0.00000 -0.02614 -0.02596 3.11563 D63 -1.04720 -0.00499 0.00000 -0.03135 -0.03125 -1.07845 D64 -1.04720 0.00073 0.00000 0.00483 0.00481 -1.04239 D65 1.04720 0.00171 0.00000 0.01303 0.01315 1.06035 D66 3.14159 0.00109 0.00000 0.00781 0.00786 -3.13373 Item Value Threshold Converged? Maximum Force 0.057790 0.000450 NO RMS Force 0.009021 0.000300 NO Maximum Displacement 0.545595 0.001800 NO RMS Displacement 0.119968 0.001200 NO Predicted change in Energy=-2.338352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001808 -0.052791 -0.083766 2 6 0 -0.006131 -0.026969 1.464958 3 6 0 1.396217 -0.001210 2.135444 4 6 0 1.448032 0.045072 3.696733 5 6 0 0.763595 1.299489 4.284444 6 1 0 0.855469 1.299397 5.374016 7 1 0 1.253548 2.194042 3.890140 8 1 0 -0.295516 1.336792 4.032050 9 6 0 2.925053 0.042081 4.135059 10 1 0 3.003304 0.055589 5.225919 11 1 0 3.433318 -0.849185 3.756482 12 1 0 3.420886 0.929921 3.733566 13 17 0 0.662475 -1.425009 4.388362 14 1 0 1.946518 -0.892031 1.829870 15 1 0 1.929056 0.880143 1.770826 16 1 0 -0.551889 0.869579 1.763184 17 1 0 -0.559137 -0.904240 1.803495 18 6 0 -1.446846 -0.001215 -0.601912 19 1 0 -1.459363 0.029364 -1.696126 20 1 0 -1.997270 -0.886405 -0.270441 21 1 0 -1.950451 0.891612 -0.219848 22 6 0 0.700686 -1.298189 -0.670569 23 1 0 0.675696 -1.256317 -1.764079 24 1 0 1.742911 -1.354467 -0.356860 25 1 0 0.184765 -2.206698 -0.346510 26 8 0 0.706265 1.151836 -0.515570 27 1 0 0.758081 1.096902 -1.504714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548959 0.000000 3 C 2.621437 1.554605 0.000000 4 C 4.048866 2.664696 1.562834 0.000000 5 C 4.635757 3.209590 2.590410 1.545128 0.000000 6 H 5.687226 4.216911 3.531619 2.176635 1.093439 7 H 4.733608 3.521532 2.813972 2.166403 1.093505 8 H 4.354226 2.921224 2.872163 2.195663 1.089408 9 C 5.133503 3.965609 2.517474 1.540692 2.505053 10 H 6.100286 4.817505 3.483818 2.181145 2.729462 11 H 5.211239 4.213898 2.737993 2.178217 3.467415 12 H 5.218031 4.219795 2.742313 2.162514 2.738840 13 Cl 4.724340 3.308752 2.764275 1.804602 2.728354 14 H 2.854509 2.166641 1.090765 2.147517 3.496712 15 H 2.832696 2.159018 1.092542 2.153566 2.802217 16 H 2.137422 1.091140 2.166095 2.901397 2.876121 17 H 2.145082 1.090884 2.179235 2.917923 3.572275 18 C 1.539394 2.519578 3.946660 5.182742 5.518547 19 H 2.177493 3.479584 4.778724 6.126674 6.505534 20 H 2.173953 2.777566 4.252953 5.336312 5.757385 21 H 2.172955 2.731802 4.188642 5.254134 5.274567 22 C 1.543950 2.583808 3.168537 4.629925 5.595001 23 H 2.173948 3.521770 4.159415 5.666621 6.566925 24 H 2.190977 2.853142 2.857111 4.298521 5.435462 25 H 2.177572 2.840612 3.534387 4.797304 5.837305 26 O 1.460767 2.412380 2.972108 4.417991 4.802626 27 H 1.978089 3.265893 3.855362 5.351395 5.792704 6 7 8 9 10 6 H 0.000000 7 H 1.777849 0.000000 8 H 1.768344 1.776123 0.000000 9 C 2.720117 2.735846 3.472601 0.000000 10 H 2.486401 3.069029 3.734839 1.093746 0.000000 11 H 3.725336 3.745730 4.331125 1.093622 1.778419 12 H 3.067402 2.513936 3.750504 1.093301 1.779312 13 Cl 2.903644 3.700692 2.944869 2.708463 2.893640 14 H 4.307402 3.774753 3.852786 2.672825 3.680751 15 H 3.783033 2.583434 3.204744 2.698881 3.711006 16 H 3.899168 3.088324 2.330615 4.289484 5.029166 17 H 4.427838 4.152019 3.171463 4.297825 5.032420 18 C 6.534827 5.682412 4.958773 6.446261 7.332849 19 H 7.547075 6.576632 5.989650 7.295615 8.235946 20 H 6.691468 6.112888 5.133225 6.670816 7.490198 21 H 6.271427 5.371586 4.584281 6.592228 7.409117 22 C 6.580913 5.770736 5.481803 5.462435 6.473278 23 H 7.583957 6.648991 6.423596 6.445563 7.483243 24 H 6.377577 5.555934 5.537200 4.850273 5.894427 25 H 6.742920 6.201452 5.653210 5.714075 6.641842 26 O 5.893324 4.560262 4.660324 5.270952 6.280354 27 H 6.882399 5.527536 5.641220 6.133144 7.171247 11 12 13 14 15 11 H 0.000000 12 H 1.779297 0.000000 13 Cl 2.899727 3.685551 0.000000 14 H 2.433977 3.019492 2.911823 0.000000 15 H 3.032525 2.465843 3.710720 1.773243 0.000000 16 H 4.775904 4.434973 3.692068 3.057736 2.480980 17 H 4.444872 4.788518 2.906041 2.505823 3.062058 18 C 6.597776 6.584694 5.601719 4.268727 4.219407 19 H 7.378422 7.355909 6.605936 4.988150 4.921887 20 H 6.760827 6.977645 5.391547 4.468199 4.764819 21 H 6.915674 6.669499 5.781844 4.750694 4.360447 22 C 5.221844 5.635633 5.060664 2.822986 3.494915 23 H 6.184402 6.522255 6.154767 3.829381 4.316356 24 H 4.475753 4.976506 4.867180 2.244346 3.091146 25 H 5.406522 6.079299 4.822681 3.093340 4.129680 26 O 5.448975 5.047135 5.539909 3.349135 2.607038 27 H 6.214848 5.878604 6.410734 4.060503 3.485302 16 17 18 19 20 16 H 0.000000 17 H 1.774291 0.000000 18 C 2.674493 2.718357 0.000000 19 H 3.673731 3.732207 1.094713 0.000000 20 H 3.050940 2.523837 1.093800 1.777794 0.000000 21 H 2.426701 3.042163 1.093952 1.778774 1.779352 22 C 3.491606 2.804165 2.509731 2.734955 2.758376 23 H 4.297439 3.791617 2.726004 2.493205 3.084240 24 H 3.834980 3.188928 3.473599 3.736734 3.770345 25 H 3.802229 2.621509 2.755275 3.086194 2.551517 26 O 2.618271 3.347648 2.443945 2.709908 3.394644 27 H 3.528010 4.084590 2.623474 2.468469 3.612325 21 22 23 24 25 21 H 0.000000 22 C 3.467983 0.000000 23 H 3.727586 1.094597 0.000000 24 H 4.324877 1.089868 1.768854 0.000000 25 H 3.764932 1.093882 1.775877 1.776013 0.000000 26 O 2.685760 2.454929 2.712731 2.716869 3.402983 27 H 3.004858 2.536840 2.368902 2.880394 3.547380 26 27 26 O 0.000000 27 H 0.992022 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.241895 -0.010115 0.009650 2 6 0 -0.775108 -0.209013 0.465996 3 6 0 0.295809 0.487078 -0.420227 4 6 0 1.792144 0.336042 0.004765 5 6 0 2.080089 0.913898 1.408542 6 1 0 3.143119 0.812300 1.643601 7 1 0 1.816867 1.975176 1.421073 8 1 0 1.509833 0.399602 2.181276 9 6 0 2.667144 1.081683 -1.020966 10 1 0 3.726543 0.983660 -0.767299 11 1 0 2.506403 0.677717 -2.024452 12 1 0 2.399230 2.141648 -1.018807 13 17 0 2.272242 -1.403366 -0.018790 14 1 0 0.217414 0.096334 -1.435580 15 1 0 0.074696 1.556826 -0.440098 16 1 0 -0.702542 0.189968 1.478980 17 1 0 -0.585208 -1.282807 0.496496 18 6 0 -3.186097 -0.689014 1.018268 19 1 0 -4.230288 -0.518144 0.737437 20 1 0 -3.001741 -1.766941 1.040313 21 1 0 -3.020670 -0.281693 2.019994 22 6 0 -2.524906 -0.572746 -1.400008 23 1 0 -3.572820 -0.399493 -1.664589 24 1 0 -1.900809 -0.091899 -2.153069 25 1 0 -2.335803 -1.649973 -1.419989 26 8 0 -2.488320 1.429682 0.019718 27 1 0 -3.408852 1.550616 -0.329714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8393720 0.5330673 0.5064056 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 666.4870912598 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.78D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999759 0.019876 -0.009255 -0.000507 Ang= 2.51 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1235 908. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1754 1627. Error on total polarization charges = 0.01025 SCF Done: E(RB3LYP) = -850.527176285 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.003854938 0.002505289 -0.004328074 2 6 0.012764049 0.002246714 -0.000695724 3 6 -0.013528558 -0.004313243 0.003420198 4 6 0.012311124 0.027240051 -0.013465254 5 6 -0.000019923 -0.009288597 -0.001477358 6 1 0.000282891 0.000969386 0.000537661 7 1 0.000274463 0.001016875 -0.000626635 8 1 -0.002728953 0.000791178 -0.000886040 9 6 -0.005209017 -0.005341435 -0.000301229 10 1 0.000820155 0.000306513 0.000325483 11 1 0.001780756 0.000079110 0.000148604 12 1 0.001004211 0.000807871 -0.000224879 13 17 -0.008256220 -0.013530134 0.005322053 14 1 0.004137670 -0.000773887 -0.001829249 15 1 0.003007280 0.000364348 -0.000070467 16 1 -0.004070535 0.001174864 0.001732197 17 1 -0.002856081 -0.000973237 0.002337389 18 6 0.004150351 0.001572904 0.003976079 19 1 -0.000834112 -0.000215756 -0.001091777 20 1 -0.002170497 -0.000524550 -0.000820560 21 1 -0.001309738 0.000541057 -0.000420128 22 6 -0.002625043 0.005829218 0.005055689 23 1 -0.000316993 -0.001034140 -0.001369050 24 1 0.002769702 -0.000479143 0.000495347 25 1 0.000445031 -0.001860262 -0.000688538 26 8 -0.002921706 -0.009143278 -0.013132406 27 1 -0.000755245 0.002032283 0.018076668 ------------------------------------------------------------------- Cartesian Forces: Max 0.027240051 RMS 0.005801909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018176173 RMS 0.002997690 Search for a local minimum. Step number 2 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.72D-02 DEPred=-2.34D-02 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1257D+00 Trust test= 7.37D-01 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00240 0.00369 0.03087 0.03296 Eigenvalues --- 0.04360 0.04470 0.04729 0.04814 0.05443 Eigenvalues --- 0.05454 0.05533 0.05574 0.05597 0.05629 Eigenvalues --- 0.05680 0.05685 0.05812 0.06275 0.06570 Eigenvalues --- 0.07168 0.08656 0.08959 0.12418 0.12675 Eigenvalues --- 0.15751 0.15834 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16253 0.16622 Eigenvalues --- 0.17557 0.18099 0.22073 0.24775 0.27059 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28531 0.31449 0.34169 0.34661 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36621 0.39548 RFO step: Lambda=-5.84148989D-03 EMin= 2.36806208D-03 Quartic linear search produced a step of 0.06282. Iteration 1 RMS(Cart)= 0.03875040 RMS(Int)= 0.00048703 Iteration 2 RMS(Cart)= 0.00091043 RMS(Int)= 0.00013335 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00013335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92711 -0.00573 0.00106 -0.01943 -0.01837 2.90874 R2 2.90903 -0.00035 -0.00007 -0.00139 -0.00146 2.90758 R3 2.91764 -0.00318 0.00047 -0.01095 -0.01048 2.90716 R4 2.76045 -0.00910 -0.00466 -0.03540 -0.04006 2.72039 R5 2.93778 -0.00949 0.00173 -0.03220 -0.03047 2.90731 R6 2.06196 0.00347 0.00014 0.01057 0.01070 2.07266 R7 2.06147 0.00296 0.00010 0.00897 0.00908 2.07055 R8 2.95333 -0.01053 0.00271 -0.03469 -0.03198 2.92135 R9 2.06125 0.00323 0.00009 0.00978 0.00987 2.07112 R10 2.06460 0.00178 0.00030 0.00573 0.00603 2.07064 R11 2.91987 -0.00525 0.00061 -0.01827 -0.01766 2.90221 R12 2.91149 -0.00155 0.00008 -0.00551 -0.00543 2.90605 R13 3.41020 0.01666 0.00529 0.06554 0.07084 3.48104 R14 2.06630 0.00056 0.00041 0.00222 0.00262 2.06893 R15 2.06642 0.00118 0.00042 0.00408 0.00450 2.07092 R16 2.05868 0.00289 -0.00007 0.00853 0.00846 2.06714 R17 2.06688 0.00039 0.00044 0.00175 0.00220 2.06908 R18 2.06665 0.00071 0.00043 0.00270 0.00313 2.06978 R19 2.06604 0.00119 0.00039 0.00409 0.00448 2.07052 R20 2.06871 0.00110 0.00056 0.00402 0.00458 2.07329 R21 2.06698 0.00127 0.00045 0.00439 0.00484 2.07182 R22 2.06727 0.00090 0.00047 0.00331 0.00378 2.07105 R23 2.06849 0.00134 0.00055 0.00472 0.00526 2.07375 R24 2.05955 0.00282 -0.00002 0.00840 0.00838 2.06793 R25 2.06714 0.00113 0.00046 0.00399 0.00445 2.07159 R26 1.87465 -0.01818 -0.00688 -0.05670 -0.06358 1.81107 A1 1.90833 0.00022 -0.00014 0.00302 0.00266 1.91099 A2 1.97771 -0.00121 0.00421 -0.00437 -0.00038 1.97733 A3 1.85905 -0.00124 -0.00324 -0.03050 -0.03375 1.82530 A4 1.90189 0.00187 -0.00055 0.02568 0.02501 1.92690 A5 1.90361 -0.00010 -0.00044 0.00311 0.00246 1.90606 A6 1.91192 0.00041 0.00008 0.00211 0.00197 1.91390 A7 2.01183 -0.00485 0.00636 -0.01055 -0.00420 2.00763 A8 1.86454 0.00124 -0.00290 0.00286 -0.00008 1.86446 A9 1.87494 0.00229 -0.00224 0.01021 0.00783 1.88278 A10 1.89620 0.00227 -0.00091 0.01467 0.01384 1.91005 A11 1.91428 0.00115 0.00023 0.00506 0.00530 1.91957 A12 1.89905 -0.00212 -0.00073 -0.02399 -0.02480 1.87426 A13 2.05021 -0.00691 0.00877 -0.01805 -0.00936 2.04085 A14 1.89731 0.00290 -0.00084 0.02586 0.02498 1.92228 A15 1.88533 0.00305 -0.00159 0.01085 0.00916 1.89449 A16 1.86223 0.00249 -0.00304 0.01439 0.01117 1.87341 A17 1.86852 0.00084 -0.00265 -0.01325 -0.01596 1.85256 A18 1.89577 -0.00234 -0.00093 -0.02198 -0.02310 1.87267 A19 1.97072 -0.00189 0.00377 -0.00168 0.00109 1.97181 A20 1.89225 0.00099 -0.00115 0.01905 0.01743 1.90968 A21 1.92231 -0.00071 0.00073 -0.02561 -0.02498 1.89733 A22 1.89444 0.00328 -0.00102 0.03682 0.03553 1.92996 A23 1.89944 -0.00071 -0.00070 -0.01976 -0.02058 1.87885 A24 1.88252 -0.00088 -0.00177 -0.00801 -0.00940 1.87312 A25 1.91955 0.00107 0.00056 0.00946 0.00996 1.92951 A26 1.90553 -0.00035 -0.00032 -0.00522 -0.00552 1.90001 A27 1.95015 0.00057 0.00248 0.00753 0.00995 1.96010 A28 1.89836 -0.00050 -0.00077 -0.00550 -0.00625 1.89210 A29 1.88867 -0.00031 -0.00138 0.00091 -0.00060 1.88807 A30 1.90080 -0.00051 -0.00062 -0.00761 -0.00822 1.89258 A31 1.93084 0.00070 0.00127 0.00644 0.00764 1.93847 A32 1.92692 0.00214 0.00102 0.01642 0.01736 1.94429 A33 1.90575 0.00012 -0.00031 -0.00138 -0.00168 1.90407 A34 1.89871 -0.00109 -0.00075 -0.00468 -0.00558 1.89313 A35 1.90052 -0.00074 -0.00064 -0.00832 -0.00894 1.89159 A36 1.90066 -0.00119 -0.00063 -0.00906 -0.00968 1.89098 A37 1.92638 0.00035 0.00099 0.00194 0.00291 1.92929 A38 1.92244 0.00251 0.00074 0.01797 0.01862 1.94106 A39 1.92091 0.00112 0.00065 0.00861 0.00917 1.93008 A40 1.89627 -0.00162 -0.00090 -0.01275 -0.01368 1.88259 A41 1.89761 -0.00098 -0.00082 -0.00924 -0.01006 1.88755 A42 1.89969 -0.00149 -0.00069 -0.00727 -0.00811 1.89158 A43 1.91612 0.00065 0.00034 0.00387 0.00420 1.92031 A44 1.94456 0.00016 0.00213 0.00449 0.00655 1.95111 A45 1.92181 0.00212 0.00070 0.01453 0.01516 1.93697 A46 1.88742 -0.00044 -0.00146 -0.00489 -0.00636 1.88106 A47 1.89331 -0.00155 -0.00109 -0.01267 -0.01377 1.87954 A48 1.89955 -0.00105 -0.00070 -0.00625 -0.00705 1.89250 A49 1.84862 0.00186 -0.00390 0.00671 0.00282 1.85144 D1 -3.08976 0.00059 0.00326 0.01770 0.02092 -3.06884 D2 -0.98130 0.00132 0.00414 0.03181 0.03584 -0.94546 D3 1.05399 0.00062 0.00043 0.01049 0.01092 1.06491 D4 1.06827 -0.00115 0.00132 -0.01448 -0.01311 1.05517 D5 -3.10645 -0.00042 0.00221 -0.00038 0.00182 -3.10464 D6 -1.07116 -0.00111 -0.00151 -0.02169 -0.02311 -1.09427 D7 -1.03511 -0.00010 0.00076 0.00610 0.00687 -1.02823 D8 1.07336 0.00062 0.00164 0.02020 0.02179 1.09515 D9 3.10865 -0.00007 -0.00207 -0.00111 -0.00313 3.10552 D10 3.09478 -0.00043 -0.00294 -0.01170 -0.01471 3.08007 D11 -1.09449 -0.00061 -0.00297 -0.01480 -0.01787 -1.11236 D12 1.00018 -0.00015 -0.00295 -0.00697 -0.00994 0.99024 D13 -1.01818 -0.00056 0.00182 0.00179 0.00361 -1.01457 D14 1.07573 -0.00074 0.00179 -0.00132 0.00045 1.07618 D15 -3.11278 -0.00028 0.00181 0.00652 0.00838 -3.10441 D16 1.06829 0.00099 0.00132 0.02139 0.02276 1.09105 D17 -3.12099 0.00081 0.00129 0.01828 0.01960 -3.10139 D18 -1.02631 0.00127 0.00131 0.02612 0.02752 -0.99879 D19 -3.13884 0.00075 0.00017 -0.00098 -0.00076 -3.13960 D20 -1.04845 0.00073 -0.00008 -0.00168 -0.00174 -1.05019 D21 1.06095 0.00094 0.00086 0.00323 0.00416 1.06511 D22 1.01559 -0.00006 -0.00199 -0.02046 -0.02245 0.99315 D23 3.10598 -0.00008 -0.00224 -0.02116 -0.02343 3.08255 D24 -1.06780 0.00013 -0.00129 -0.01625 -0.01753 -1.08533 D25 -1.06570 -0.00130 -0.00116 -0.04088 -0.04208 -1.10778 D26 1.02468 -0.00132 -0.00141 -0.04158 -0.04305 0.98163 D27 3.13409 -0.00111 -0.00047 -0.03667 -0.03716 3.09693 D28 3.07896 -0.00030 0.00199 0.01837 0.02036 3.09932 D29 -1.14645 -0.00078 -0.00031 0.00682 0.00659 -1.13987 D30 0.93378 0.00168 -0.00120 0.04117 0.03990 0.97368 D31 3.12744 -0.00090 -0.00089 -0.03031 -0.03128 3.09616 D32 -1.04050 -0.00014 0.00042 -0.00295 -0.00251 -1.04301 D33 1.01353 0.00034 -0.00211 -0.00897 -0.01107 1.00246 D34 1.03630 -0.00097 -0.00068 -0.03786 -0.03863 0.99767 D35 -3.13164 -0.00022 0.00063 -0.01050 -0.00986 -3.14150 D36 -1.07761 0.00027 -0.00191 -0.01652 -0.01842 -1.09603 D37 -1.03746 -0.00043 0.00061 -0.02046 -0.01987 -1.05734 D38 1.07778 0.00033 0.00192 0.00690 0.00890 1.08668 D39 3.13181 0.00081 -0.00061 0.00088 0.00033 3.13215 D40 -1.05700 0.00254 -0.00062 0.05495 0.05417 -1.00282 D41 3.12640 -0.00107 -0.00095 -0.00330 -0.00429 3.12211 D42 1.07034 -0.00019 0.00145 0.00972 0.01121 1.08155 D43 3.09283 0.00144 -0.00306 0.02163 0.01853 3.11135 D44 0.99304 -0.00217 -0.00340 -0.03661 -0.03994 0.95310 D45 -1.06302 -0.00129 -0.00099 -0.02359 -0.02444 -1.08746 D46 1.06563 0.00252 0.00116 0.04636 0.04740 1.11303 D47 -1.03416 -0.00109 0.00082 -0.01189 -0.01106 -1.04523 D48 -3.09022 -0.00022 0.00323 0.00113 0.00444 -3.08578 D49 -3.11009 -0.00127 0.00198 -0.01272 -0.01072 -3.12081 D50 -1.02842 -0.00145 0.00118 -0.01695 -0.01579 -1.04421 D51 1.07525 -0.00196 0.00176 -0.02515 -0.02345 1.05180 D52 -1.01155 0.00103 0.00224 0.03539 0.03777 -0.97377 D53 1.07012 0.00085 0.00144 0.03116 0.03271 1.10282 D54 -3.10940 0.00034 0.00202 0.02296 0.02505 -3.08435 D55 1.03294 0.00142 -0.00090 0.03538 0.03445 1.06738 D56 3.11460 0.00123 -0.00170 0.03116 0.02938 -3.13921 D57 -1.06491 0.00073 -0.00111 0.02295 0.02172 -1.04320 D58 -3.12366 0.00008 0.00113 0.01435 0.01567 -3.10798 D59 -1.02092 0.00057 0.00165 0.02347 0.02539 -0.99553 D60 1.06819 0.00048 0.00132 0.02152 0.02308 1.09126 D61 1.01290 -0.00025 -0.00215 -0.01797 -0.02040 0.99249 D62 3.11563 0.00024 -0.00163 -0.00886 -0.01069 3.10495 D63 -1.07845 0.00016 -0.00196 -0.01081 -0.01300 -1.09145 D64 -1.04239 -0.00070 0.00030 -0.01007 -0.00982 -1.05220 D65 1.06035 -0.00022 0.00083 -0.00096 -0.00010 1.06025 D66 -3.13373 -0.00030 0.00049 -0.00291 -0.00242 -3.13615 Item Value Threshold Converged? Maximum Force 0.018176 0.000450 NO RMS Force 0.002998 0.000300 NO Maximum Displacement 0.194109 0.001800 NO RMS Displacement 0.039154 0.001200 NO Predicted change in Energy=-3.035122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003914 -0.064407 -0.063182 2 6 0 0.008703 -0.042729 1.475899 3 6 0 1.404690 -0.022843 2.122233 4 6 0 1.460952 0.061885 3.664796 5 6 0 0.736265 1.294940 4.224293 6 1 0 0.818540 1.326861 5.315558 7 1 0 1.204916 2.197212 3.815348 8 1 0 -0.325540 1.307205 3.961605 9 6 0 2.928265 0.042335 4.124679 10 1 0 2.998702 0.066983 5.217042 11 1 0 3.448380 -0.851360 3.763534 12 1 0 3.440806 0.924604 3.725435 13 17 0 0.645594 -1.432405 4.368766 14 1 0 1.971735 -0.911742 1.823048 15 1 0 1.949130 0.851755 1.749005 16 1 0 -0.548259 0.850988 1.782557 17 1 0 -0.553766 -0.915305 1.826287 18 6 0 -1.445056 0.022650 -0.573343 19 1 0 -1.465038 0.071599 -1.669205 20 1 0 -2.027488 -0.853588 -0.265146 21 1 0 -1.937931 0.920105 -0.182499 22 6 0 0.708242 -1.296759 -0.656403 23 1 0 0.675361 -1.257004 -1.752573 24 1 0 1.759050 -1.348226 -0.355321 25 1 0 0.211762 -2.222039 -0.341594 26 8 0 0.712887 1.128986 -0.444672 27 1 0 0.756267 1.117395 -1.401996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539241 0.000000 3 C 2.596140 1.538481 0.000000 4 C 4.004588 2.628924 1.545912 0.000000 5 C 4.557038 3.142033 2.569435 1.535784 0.000000 6 H 5.615166 4.156272 3.516049 2.176666 1.094828 7 H 4.647614 3.452721 2.799141 2.155885 1.095885 8 H 4.264829 2.848293 2.854122 2.197833 1.093886 9 C 5.108953 3.942983 2.517006 1.537817 2.526619 10 H 6.071802 4.790436 3.482353 2.184987 2.758994 11 H 5.208397 4.209339 2.748996 2.189437 3.489193 12 H 5.209989 4.216097 2.759289 2.160506 2.774986 13 Cl 4.682450 3.271928 2.758623 1.842087 2.732673 14 H 2.854498 2.174670 1.095989 2.144967 3.487378 15 H 2.811981 2.154053 1.095735 2.128959 2.791864 16 H 2.132979 1.096803 2.166327 2.863989 2.794488 17 H 2.145957 1.095688 2.172469 2.897257 3.507105 18 C 1.538623 2.513381 3.922915 5.138896 5.421641 19 H 2.180740 3.475149 4.755971 6.083837 6.409025 20 H 2.188651 2.799072 4.262578 5.334018 5.692940 21 H 2.180427 2.732530 4.168220 5.204866 5.168330 22 C 1.538402 2.570731 3.135080 4.591868 5.526199 23 H 2.174206 3.513108 4.131489 5.630676 6.499158 24 H 2.194092 2.849807 2.832046 4.270669 5.385654 25 H 2.185427 2.844979 3.511408 4.777860 5.787190 26 O 1.439570 2.357410 2.897293 4.311152 4.671972 27 H 1.937811 3.191710 3.760424 5.223319 5.629125 6 7 8 9 10 6 H 0.000000 7 H 1.776915 0.000000 8 H 1.772709 1.776457 0.000000 9 C 2.742105 2.776529 3.494816 0.000000 10 H 2.519941 3.117738 3.763623 1.094908 0.000000 11 H 3.750931 3.785447 4.352138 1.095279 1.777146 12 H 3.092989 2.574261 3.793089 1.095671 1.776474 13 Cl 2.922306 3.713924 2.935020 2.728556 2.916307 14 H 4.305674 3.771321 3.843777 2.668842 3.678553 15 H 3.771507 2.575633 3.205801 2.694011 3.707391 16 H 3.817943 3.003027 2.237406 4.269153 4.999127 17 H 4.368700 4.091098 3.090504 4.280679 5.008206 18 C 6.442359 5.568813 4.844497 6.418547 7.299144 19 H 7.455020 6.459659 5.876325 7.271249 8.206423 20 H 6.633136 6.033759 5.042923 6.680773 7.494293 21 H 6.163782 5.243211 4.463546 6.557601 7.365677 22 C 6.523793 5.696585 5.401419 5.438789 6.450066 23 H 7.526974 6.573719 6.342618 6.426971 7.465011 24 H 6.340309 5.501970 5.480208 4.834369 5.881392 25 H 6.705688 6.147870 5.591223 5.696874 6.626091 26 O 5.764596 4.419385 4.530493 5.193042 6.197403 27 H 6.721107 5.346771 5.474902 6.034689 7.067074 11 12 13 14 15 11 H 0.000000 12 H 1.776389 0.000000 13 Cl 2.925667 3.712489 0.000000 14 H 2.439183 3.024800 2.917262 0.000000 15 H 3.034251 2.477233 3.712107 1.765195 0.000000 16 H 4.774451 4.437660 3.650705 3.075585 2.497614 17 H 4.446817 4.790473 2.858331 2.525505 3.064793 18 C 6.596827 6.569982 5.559897 4.276709 4.195380 19 H 7.382966 7.341462 6.570684 4.997419 4.893806 20 H 6.798191 6.999211 5.380850 4.511953 4.772682 21 H 6.908083 6.648517 5.737850 4.760606 4.341039 22 C 5.219443 5.621554 5.027391 2.809330 3.455706 23 H 6.187215 6.512732 6.123924 3.819013 4.281401 24 H 4.479473 4.964537 4.854263 2.231825 3.050284 25 H 5.404307 6.071969 4.795751 3.082216 4.103323 26 O 5.395711 4.987295 5.452930 3.300277 2.533253 27 H 6.148672 5.790895 6.309946 3.999459 3.379688 16 17 18 19 20 16 H 0.000000 17 H 1.766843 0.000000 18 C 2.653424 2.726240 0.000000 19 H 3.655488 3.744711 1.097136 0.000000 20 H 3.047424 2.559250 1.096360 1.773048 0.000000 21 H 2.407782 3.052845 1.095952 1.775918 1.777875 22 C 3.484271 2.811036 2.526744 2.760673 2.798875 23 H 4.293952 3.799441 2.743040 2.520604 3.111363 24 H 3.838065 3.208731 3.491867 3.759912 3.819774 25 H 3.812237 2.644485 2.799533 3.136078 2.625404 26 O 2.574553 3.307687 2.428426 2.713098 3.387106 27 H 3.451686 4.033592 2.594408 2.469673 3.595343 21 22 23 24 25 21 H 0.000000 22 C 3.484437 0.000000 23 H 3.746229 1.097383 0.000000 24 H 4.340837 1.094302 1.770598 0.000000 25 H 3.810455 1.096239 1.771180 1.777030 0.000000 26 O 2.671929 2.434972 2.721206 2.690543 3.389856 27 H 2.963916 2.527123 2.401504 2.860138 3.545808 26 27 26 O 0.000000 27 H 0.958376 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.220742 -0.016066 -0.000239 2 6 0 -0.760803 -0.219819 0.442847 3 6 0 0.289377 0.487640 -0.430966 4 6 0 1.765790 0.363650 0.010255 5 6 0 2.010455 0.877950 1.436532 6 1 0 3.069583 0.791329 1.699955 7 1 0 1.727050 1.935431 1.485331 8 1 0 1.427457 0.328808 2.181612 9 6 0 2.663422 1.106290 -0.993550 10 1 0 3.720219 1.006931 -0.724976 11 1 0 2.526557 0.724193 -2.010853 12 1 0 2.403941 2.170773 -0.987169 13 17 0 2.248159 -1.413631 -0.033044 14 1 0 0.225772 0.126826 -1.463903 15 1 0 0.064943 1.560037 -0.446085 16 1 0 -0.687174 0.149501 1.472973 17 1 0 -0.563782 -1.297388 0.466483 18 6 0 -3.163490 -0.686129 1.014453 19 1 0 -4.211252 -0.497980 0.748931 20 1 0 -3.012572 -1.771768 1.039333 21 1 0 -2.990089 -0.289971 2.021479 22 6 0 -2.503811 -0.536338 -1.420053 23 1 0 -3.555479 -0.362884 -1.681122 24 1 0 -1.886000 -0.030876 -2.168595 25 1 0 -2.317318 -1.614493 -1.487450 26 8 0 -2.416458 1.409538 0.041120 27 1 0 -3.310092 1.563895 -0.268844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8328000 0.5442960 0.5174017 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 669.5810463562 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.62D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999955 -0.009191 0.001914 0.001018 Ang= -1.08 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Inv3: Mode=1 IEnd= 9430587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1309 256. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1757 1739. Error on total polarization charges = 0.01025 SCF Done: E(RB3LYP) = -850.530054626 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0061 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000699373 0.001062433 0.002326418 2 6 0.000722684 -0.002444257 0.002676440 3 6 -0.003098968 -0.001690747 0.001379936 4 6 0.006069323 0.012020959 -0.006732864 5 6 0.000124581 -0.003229560 0.000770749 6 1 0.000278565 0.000385584 -0.000415642 7 1 -0.000046550 0.000387442 -0.000075915 8 1 0.000831805 -0.000381365 -0.000121683 9 6 -0.003095548 -0.001948702 0.001226870 10 1 -0.000062679 0.000257144 -0.000352892 11 1 -0.000665556 0.000523584 -0.000195074 12 1 0.000017117 0.000265241 -0.000057681 13 17 -0.003596901 -0.007374580 0.003892687 14 1 0.000296021 0.000667167 -0.000610104 15 1 0.001036500 -0.000280789 -0.000627358 16 1 -0.000343079 -0.000737968 0.000213537 17 1 -0.000334352 0.000299350 0.001304898 18 6 0.000494083 -0.000850689 0.000217606 19 1 -0.000018197 -0.000129974 -0.000047509 20 1 0.000014894 0.000119154 -0.000275708 21 1 0.000613080 -0.000257277 -0.000000048 22 6 -0.001446932 0.000071557 0.000775873 23 1 -0.000140513 -0.000210676 0.000031203 24 1 -0.000335600 0.000619544 0.000205525 25 1 0.000252211 -0.000025577 -0.000185993 26 8 0.000019513 0.000577388 0.007902145 27 1 0.001715125 0.002305615 -0.013225416 ------------------------------------------------------------------- Cartesian Forces: Max 0.013225416 RMS 0.002785638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013260248 RMS 0.001642301 Search for a local minimum. Step number 3 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.88D-03 DEPred=-3.04D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 8.4853D-01 7.2013D-01 Trust test= 9.48D-01 RLast= 2.40D-01 DXMaxT set to 7.20D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00240 0.00369 0.03070 0.03261 Eigenvalues --- 0.03821 0.04314 0.04680 0.04698 0.05337 Eigenvalues --- 0.05349 0.05391 0.05438 0.05516 0.05555 Eigenvalues --- 0.05649 0.05681 0.05965 0.06685 0.06852 Eigenvalues --- 0.07198 0.08672 0.08911 0.12375 0.12652 Eigenvalues --- 0.15009 0.15914 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.16474 0.17029 Eigenvalues --- 0.17996 0.18439 0.21302 0.22023 0.26030 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28525 Eigenvalues --- 0.28769 0.32813 0.34134 0.34745 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34886 0.36986 0.52110 RFO step: Lambda=-1.32984805D-03 EMin= 2.35869411D-03 Quartic linear search produced a step of -0.03066. Iteration 1 RMS(Cart)= 0.01944465 RMS(Int)= 0.00031120 Iteration 2 RMS(Cart)= 0.00036794 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90874 0.00223 0.00056 0.00470 0.00526 2.91400 R2 2.90758 -0.00107 0.00004 -0.00371 -0.00367 2.90391 R3 2.90716 -0.00145 0.00032 -0.00611 -0.00579 2.90137 R4 2.72039 0.00466 0.00123 0.00340 0.00463 2.72502 R5 2.90731 -0.00255 0.00093 -0.01222 -0.01128 2.89602 R6 2.07266 -0.00037 -0.00033 0.00094 0.00061 2.07327 R7 2.07055 0.00035 -0.00028 0.00252 0.00225 2.07280 R8 2.92135 -0.00201 0.00098 -0.01010 -0.00912 2.91223 R9 2.07112 -0.00022 -0.00030 0.00115 0.00085 2.07197 R10 2.07064 0.00050 -0.00019 0.00253 0.00235 2.07299 R11 2.90221 -0.00278 0.00054 -0.01150 -0.01096 2.89125 R12 2.90605 -0.00344 0.00017 -0.01186 -0.01169 2.89436 R13 3.48104 0.00906 -0.00217 0.04340 0.04123 3.52227 R14 2.06893 -0.00038 -0.00008 -0.00030 -0.00038 2.06854 R15 2.07092 0.00033 -0.00014 0.00187 0.00174 2.07266 R16 2.06714 -0.00078 -0.00026 -0.00065 -0.00091 2.06623 R17 2.06908 -0.00035 -0.00007 -0.00027 -0.00034 2.06874 R18 2.06978 -0.00068 -0.00010 -0.00098 -0.00108 2.06870 R19 2.07052 0.00024 -0.00014 0.00163 0.00150 2.07202 R20 2.07329 0.00004 -0.00014 0.00123 0.00109 2.07438 R21 2.07182 -0.00018 -0.00015 0.00062 0.00047 2.07230 R22 2.07105 -0.00049 -0.00012 -0.00034 -0.00046 2.07059 R23 2.07375 -0.00003 -0.00016 0.00114 0.00098 2.07473 R24 2.06793 -0.00029 -0.00026 0.00064 0.00039 2.06832 R25 2.07159 -0.00015 -0.00014 0.00065 0.00052 2.07211 R26 1.81107 0.01326 0.00195 0.01544 0.01739 1.82846 A1 1.91099 -0.00005 -0.00008 -0.00132 -0.00143 1.90956 A2 1.97733 -0.00119 0.00001 -0.00520 -0.00521 1.97212 A3 1.82530 0.00193 0.00103 0.01398 0.01503 1.84033 A4 1.92690 0.00025 -0.00077 -0.00391 -0.00470 1.92220 A5 1.90606 -0.00062 -0.00008 -0.00239 -0.00248 1.90358 A6 1.91390 -0.00026 -0.00006 -0.00028 -0.00034 1.91356 A7 2.00763 -0.00144 0.00013 -0.00050 -0.00039 2.00725 A8 1.86446 0.00029 0.00000 -0.00126 -0.00125 1.86321 A9 1.88278 0.00137 -0.00024 0.01105 0.01080 1.89358 A10 1.91005 0.00069 -0.00042 0.00401 0.00359 1.91363 A11 1.91957 -0.00023 -0.00016 -0.00079 -0.00098 1.91859 A12 1.87426 -0.00065 0.00076 -0.01358 -0.01281 1.86145 A13 2.04085 -0.00142 0.00029 0.00071 0.00098 2.04183 A14 1.92228 0.00030 -0.00077 0.00542 0.00463 1.92692 A15 1.89449 0.00056 -0.00028 0.00331 0.00303 1.89752 A16 1.87341 0.00082 -0.00034 0.00578 0.00541 1.87882 A17 1.85256 0.00048 0.00049 -0.00162 -0.00113 1.85143 A18 1.87267 -0.00073 0.00071 -0.01566 -0.01494 1.85773 A19 1.97181 0.00029 -0.00003 0.01140 0.01124 1.98305 A20 1.90968 0.00086 -0.00053 0.01181 0.01114 1.92081 A21 1.89733 -0.00011 0.00077 -0.00592 -0.00506 1.89227 A22 1.92996 -0.00025 -0.00109 0.00707 0.00576 1.93573 A23 1.87885 -0.00013 0.00063 -0.01060 -0.00994 1.86892 A24 1.87312 -0.00075 0.00029 -0.01591 -0.01560 1.85752 A25 1.92951 0.00037 -0.00031 0.00470 0.00440 1.93391 A26 1.90001 0.00033 0.00017 0.00012 0.00029 1.90030 A27 1.96010 -0.00078 -0.00031 -0.00078 -0.00109 1.95901 A28 1.89210 -0.00032 0.00019 -0.00361 -0.00342 1.88869 A29 1.88807 0.00032 0.00002 0.00156 0.00158 1.88965 A30 1.89258 0.00009 0.00025 -0.00226 -0.00201 1.89057 A31 1.93847 0.00011 -0.00023 0.00344 0.00321 1.94168 A32 1.94429 -0.00065 -0.00053 0.00018 -0.00035 1.94394 A33 1.90407 -0.00007 0.00005 -0.00164 -0.00159 1.90248 A34 1.89313 0.00042 0.00017 0.00210 0.00227 1.89540 A35 1.89159 -0.00004 0.00027 -0.00253 -0.00226 1.88933 A36 1.89098 0.00025 0.00030 -0.00175 -0.00146 1.88953 A37 1.92929 0.00005 -0.00009 0.00135 0.00126 1.93055 A38 1.94106 0.00035 -0.00057 0.00599 0.00542 1.94648 A39 1.93008 -0.00068 -0.00028 -0.00191 -0.00218 1.92790 A40 1.88259 -0.00019 0.00042 -0.00396 -0.00354 1.87904 A41 1.88755 0.00026 0.00031 -0.00145 -0.00114 1.88642 A42 1.89158 0.00022 0.00025 -0.00030 -0.00004 1.89154 A43 1.92031 0.00026 -0.00013 0.00243 0.00230 1.92261 A44 1.95111 -0.00108 -0.00020 -0.00380 -0.00400 1.94712 A45 1.93697 0.00056 -0.00046 0.00668 0.00622 1.94319 A46 1.88106 0.00034 0.00020 -0.00108 -0.00089 1.88017 A47 1.87954 -0.00029 0.00042 -0.00404 -0.00363 1.87591 A48 1.89250 0.00023 0.00022 -0.00047 -0.00025 1.89225 A49 1.85144 0.00488 -0.00009 0.02517 0.02509 1.87653 D1 -3.06884 -0.00048 -0.00064 -0.00360 -0.00424 -3.07308 D2 -0.94546 -0.00031 -0.00110 0.00027 -0.00082 -0.94628 D3 1.06491 -0.00025 -0.00033 -0.01071 -0.01106 1.05385 D4 1.05517 0.00008 0.00040 0.00619 0.00659 1.06176 D5 -3.10464 0.00025 -0.00006 0.01007 0.01001 -3.09463 D6 -1.09427 0.00031 0.00071 -0.00091 -0.00023 -1.09449 D7 -1.02823 -0.00020 -0.00021 0.00040 0.00020 -1.02803 D8 1.09515 -0.00003 -0.00067 0.00427 0.00362 1.09877 D9 3.10552 0.00003 0.00010 -0.00671 -0.00662 3.09890 D10 3.08007 0.00107 0.00045 0.00976 0.01021 3.09029 D11 -1.11236 0.00110 0.00055 0.00960 0.01015 -1.10221 D12 0.99024 0.00115 0.00030 0.01193 0.01223 1.00247 D13 -1.01457 -0.00031 -0.00011 -0.00054 -0.00066 -1.01523 D14 1.07618 -0.00028 -0.00001 -0.00070 -0.00072 1.07546 D15 -3.10441 -0.00022 -0.00026 0.00162 0.00136 -3.10304 D16 1.09105 -0.00087 -0.00070 -0.00486 -0.00556 1.08549 D17 -3.10139 -0.00084 -0.00060 -0.00503 -0.00562 -3.10701 D18 -0.99879 -0.00078 -0.00084 -0.00270 -0.00354 -1.00233 D19 -3.13960 -0.00073 0.00002 -0.03793 -0.03790 3.10569 D20 -1.05019 -0.00083 0.00005 -0.04013 -0.04007 -1.09026 D21 1.06511 -0.00089 -0.00013 -0.03868 -0.03881 1.02631 D22 0.99315 0.00001 0.00069 -0.02946 -0.02878 0.96437 D23 3.08255 -0.00009 0.00072 -0.03166 -0.03095 3.05161 D24 -1.08533 -0.00015 0.00054 -0.03021 -0.02969 -1.11501 D25 -1.10778 0.00079 0.00129 -0.02384 -0.02255 -1.13032 D26 0.98163 0.00068 0.00132 -0.02604 -0.02471 0.95691 D27 3.09693 0.00063 0.00114 -0.02459 -0.02345 3.07348 D28 3.09932 -0.00021 -0.00062 0.03285 0.03224 3.13155 D29 -1.13987 0.00046 -0.00020 0.03753 0.03732 -1.10254 D30 0.97368 0.00021 -0.00122 0.03104 0.02980 1.00348 D31 3.09616 -0.00033 0.00096 -0.02659 -0.02563 3.07053 D32 -1.04301 -0.00005 0.00008 -0.01364 -0.01355 -1.05657 D33 1.00246 -0.00044 0.00034 -0.02752 -0.02718 0.97527 D34 0.99767 -0.00025 0.00118 -0.02760 -0.02642 0.97126 D35 -3.14150 0.00003 0.00030 -0.01465 -0.01435 3.12734 D36 -1.09603 -0.00036 0.00056 -0.02854 -0.02797 -1.12401 D37 -1.05734 0.00026 0.00061 -0.01301 -0.01240 -1.06974 D38 1.08668 0.00054 -0.00027 -0.00006 -0.00033 1.08635 D39 3.13215 0.00016 -0.00001 -0.01394 -0.01396 3.11819 D40 -1.00282 0.00021 -0.00166 0.02798 0.02638 -0.97644 D41 3.12211 -0.00031 0.00013 0.00199 0.00209 3.12419 D42 1.08155 0.00016 -0.00034 0.01782 0.01748 1.09903 D43 3.11135 0.00016 -0.00057 0.01545 0.01492 3.12628 D44 0.95310 -0.00036 0.00122 -0.01054 -0.00937 0.94373 D45 -1.08746 0.00011 0.00075 0.00529 0.00603 -1.08143 D46 1.11303 0.00039 -0.00145 0.03148 0.03007 1.14310 D47 -1.04523 -0.00013 0.00034 0.00548 0.00578 -1.03945 D48 -3.08578 0.00034 -0.00014 0.02132 0.02118 -3.06461 D49 -3.12081 -0.00026 0.00033 0.02771 0.02801 -3.09279 D50 -1.04421 -0.00023 0.00048 0.02618 0.02664 -1.01757 D51 1.05180 -0.00039 0.00072 0.02294 0.02363 1.07543 D52 -0.97377 0.00089 -0.00116 0.05667 0.05552 -0.91826 D53 1.10282 0.00092 -0.00100 0.05514 0.05415 1.15697 D54 -3.08435 0.00076 -0.00077 0.05190 0.05114 -3.03321 D55 1.06738 -0.00022 -0.00106 0.03525 0.03421 1.10159 D56 -3.13921 -0.00019 -0.00090 0.03373 0.03284 -3.10637 D57 -1.04320 -0.00035 -0.00067 0.03048 0.02983 -1.01337 D58 -3.10798 0.00025 -0.00048 0.01359 0.01313 -3.09485 D59 -0.99553 0.00041 -0.00078 0.01877 0.01801 -0.97752 D60 1.09126 0.00027 -0.00071 0.01565 0.01496 1.10623 D61 0.99249 -0.00056 0.00063 -0.01417 -0.01355 0.97894 D62 3.10495 -0.00039 0.00033 -0.00900 -0.00867 3.09627 D63 -1.09145 -0.00053 0.00040 -0.01211 -0.01172 -1.10317 D64 -1.05220 0.00016 0.00030 0.00395 0.00424 -1.04796 D65 1.06025 0.00033 0.00000 0.00913 0.00912 1.06937 D66 -3.13615 0.00019 0.00007 0.00601 0.00607 -3.13007 Item Value Threshold Converged? Maximum Force 0.013260 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.070673 0.001800 NO RMS Displacement 0.019459 0.001200 NO Predicted change in Energy=-6.920720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010916 -0.059107 -0.062844 2 6 0 0.015601 -0.049490 1.479142 3 6 0 1.406388 -0.037146 2.122685 4 6 0 1.465220 0.070263 3.658899 5 6 0 0.732129 1.291934 4.216530 6 1 0 0.844556 1.350023 5.303815 7 1 0 1.167714 2.197966 3.777949 8 1 0 -0.335867 1.276126 3.982733 9 6 0 2.921760 0.043848 4.131849 10 1 0 2.984729 0.071529 5.224416 11 1 0 3.441116 -0.851217 3.774760 12 1 0 3.441866 0.923984 3.735512 13 17 0 0.647304 -1.438296 4.386499 14 1 0 1.970941 -0.930354 1.830047 15 1 0 1.965487 0.823932 1.736278 16 1 0 -0.543255 0.841446 1.791550 17 1 0 -0.552937 -0.917715 1.834231 18 6 0 -1.437145 0.028280 -0.569668 19 1 0 -1.460626 0.075498 -1.666116 20 1 0 -2.024640 -0.844935 -0.261606 21 1 0 -1.925695 0.928284 -0.179940 22 6 0 0.705259 -1.292841 -0.657030 23 1 0 0.643098 -1.270844 -1.752949 24 1 0 1.764554 -1.328735 -0.383992 25 1 0 0.228641 -2.220559 -0.318626 26 8 0 0.720515 1.132942 -0.456430 27 1 0 0.743452 1.152278 -1.423542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542023 0.000000 3 C 2.593137 1.532510 0.000000 4 C 3.997888 2.620510 1.541088 0.000000 5 C 4.545162 3.131473 2.570071 1.529985 0.000000 6 H 5.610849 4.156191 3.515605 2.174571 1.094625 7 H 4.602635 3.415103 2.791521 2.151697 1.096804 8 H 4.274318 2.854602 2.867039 2.191549 1.093402 9 C 5.106766 3.935902 2.517867 1.531630 2.521780 10 H 6.067598 4.780945 3.481911 2.181686 2.753076 11 H 5.207775 4.200807 2.744482 2.183281 3.482365 12 H 5.212044 4.216414 2.769144 2.154493 2.776588 13 Cl 4.701468 3.283375 2.768444 1.863904 2.736830 14 H 2.860736 2.173111 1.096438 2.145154 3.488340 15 H 2.799455 2.151985 1.096977 2.124795 2.809243 16 H 2.134684 1.097126 2.163950 2.848804 2.776702 17 H 2.157320 1.096876 2.167385 2.894559 3.494180 18 C 1.536680 2.512796 3.916468 5.128963 5.404652 19 H 2.180375 3.476711 4.752627 6.075885 6.394796 20 H 2.191009 2.797414 4.255504 5.327952 5.676239 21 H 2.176950 2.734451 4.163761 5.193379 5.150264 22 C 1.535341 2.566083 3.129723 4.589426 5.516645 23 H 2.173573 3.511677 4.138256 5.635828 6.496956 24 H 2.188685 2.857722 2.842519 4.288562 5.394313 25 H 2.187397 2.826818 3.480571 4.753704 5.758363 26 O 1.442020 2.375182 2.913995 4.315067 4.675678 27 H 1.963559 3.224840 3.798676 5.246229 5.641812 6 7 8 9 10 6 H 0.000000 7 H 1.775304 0.000000 8 H 1.773167 1.775523 0.000000 9 C 2.719260 2.800383 3.486098 0.000000 10 H 2.494231 3.148895 3.744221 1.094730 0.000000 11 H 3.731700 3.803404 4.339867 1.094708 1.777991 12 H 3.063838 2.607029 3.802157 1.096463 1.775525 13 Cl 2.941955 3.723380 2.915088 2.726674 2.906068 14 H 4.305337 3.771721 3.850191 2.674213 3.681477 15 H 3.776318 2.587050 3.247656 2.694763 3.711074 16 H 3.810601 2.951837 2.243488 4.256699 4.982370 17 H 4.374201 4.055384 3.078330 4.275181 4.998704 18 C 6.438243 5.513130 4.847090 6.411284 7.288775 19 H 7.451055 6.407096 5.883543 7.267923 8.200038 20 H 6.635062 5.980667 5.036394 6.675272 7.485327 21 H 6.158224 5.181327 4.469495 6.547638 7.352098 22 C 6.521948 5.662917 5.404714 5.443618 6.453595 23 H 7.530435 6.549710 6.351652 6.446050 7.481231 24 H 6.353998 5.487767 5.501396 4.859622 5.907944 25 H 6.688815 6.098126 5.571998 5.673373 6.601136 26 O 5.765669 4.389103 4.565371 5.204221 6.206873 27 H 6.731022 5.322497 5.514352 6.069268 7.098358 11 12 13 14 15 11 H 0.000000 12 H 1.775635 0.000000 13 Cl 2.919636 3.716682 0.000000 14 H 2.439177 3.038583 2.923263 0.000000 15 H 3.023080 2.487297 3.725447 1.756799 0.000000 16 H 4.761664 4.434748 3.653548 3.076026 2.509411 17 H 4.441006 4.792200 2.868040 2.523913 3.063558 18 C 6.591282 6.568228 5.573092 4.276992 4.186688 19 H 7.381667 7.343837 6.585521 5.001055 4.886173 20 H 6.794614 6.999194 5.394093 4.510763 4.764218 21 H 6.899922 6.643907 5.750946 4.762179 4.338672 22 C 5.226921 5.630076 5.045958 2.814054 3.434651 23 H 6.209715 6.540151 6.141733 3.836270 4.279195 24 H 4.509335 4.985823 4.900799 2.259043 3.028184 25 H 5.380604 6.053842 4.788049 3.052382 4.063027 26 O 5.407544 5.002179 5.483665 3.323964 2.540357 27 H 6.189809 5.826612 6.362145 4.053385 3.403769 16 17 18 19 20 16 H 0.000000 17 H 1.759705 0.000000 18 C 2.652476 2.730468 0.000000 19 H 3.658373 3.750039 1.097715 0.000000 20 H 3.042012 2.561979 1.096612 1.771428 0.000000 21 H 2.409451 3.057622 1.095708 1.775458 1.777854 22 C 3.479872 2.816053 2.518509 2.753483 2.794517 23 H 4.293329 3.797771 2.723103 2.499167 3.085827 24 H 3.843000 3.234226 3.482362 3.743996 3.821915 25 H 3.797965 2.634969 2.809829 3.152971 2.640618 26 O 2.595284 3.327762 2.426643 2.709041 3.389075 27 H 3.476930 4.071680 2.597590 2.465006 3.605730 21 22 23 24 25 21 H 0.000000 22 C 3.476051 0.000000 23 H 3.729507 1.097901 0.000000 24 H 4.330555 1.094506 1.770610 0.000000 25 H 3.817801 1.096513 1.769468 1.777259 0.000000 26 O 2.668475 2.434112 2.732241 2.674906 3.392182 27 H 2.953145 2.562735 2.447468 2.877281 3.586349 26 27 26 O 0.000000 27 H 0.967577 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.221135 -0.017473 -0.000265 2 6 0 -0.756785 -0.224000 0.436614 3 6 0 0.286035 0.476851 -0.440838 4 6 0 1.756806 0.381279 0.009329 5 6 0 1.996126 0.886871 1.433392 6 1 0 3.060023 0.844378 1.687400 7 1 0 1.669591 1.931913 1.498533 8 1 0 1.442766 0.306879 2.176985 9 6 0 2.660148 1.111481 -0.989003 10 1 0 3.715209 1.015670 -0.713138 11 1 0 2.528127 0.723843 -2.004232 12 1 0 2.401311 2.176952 -0.991676 13 17 0 2.269153 -1.410419 -0.028850 14 1 0 0.229147 0.107049 -1.471462 15 1 0 0.049717 1.547296 -0.481595 16 1 0 -0.679248 0.144369 1.467136 17 1 0 -0.552764 -1.301165 0.471650 18 6 0 -3.157071 -0.688440 1.017190 19 1 0 -4.207318 -0.508839 0.753175 20 1 0 -3.003325 -1.773706 1.050613 21 1 0 -2.984739 -0.284061 2.020861 22 6 0 -2.506591 -0.549524 -1.411898 23 1 0 -3.567095 -0.412289 -1.660666 24 1 0 -1.916083 -0.022091 -2.167582 25 1 0 -2.286796 -1.621199 -1.486352 26 8 0 -2.434185 1.408344 0.032542 27 1 0 -3.345837 1.573092 -0.246661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8334019 0.5428772 0.5156605 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 668.9969104159 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.62D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.001698 0.000025 -0.002054 Ang= 0.31 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Inv3: Mode=1 IEnd= 9462528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 890 698. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1762 1746. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -850.530866836 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000513126 -0.000059085 -0.000393325 2 6 -0.001430246 0.000020219 0.001090760 3 6 0.000721215 -0.000677795 0.000514207 4 6 0.003289444 0.005361480 -0.002930674 5 6 -0.000602130 -0.000544455 0.000346837 6 1 0.000115080 -0.000108039 -0.000387792 7 1 -0.000046232 0.000072156 0.000009713 8 1 0.000574055 -0.000073010 -0.000133872 9 6 -0.000375380 -0.000650009 0.000551324 10 1 -0.000228758 0.000094664 -0.000439530 11 1 -0.000326663 0.000316132 -0.000125855 12 1 0.000043373 0.000094065 0.000018249 13 17 -0.002359417 -0.004242982 0.001913854 14 1 -0.000482204 0.000150199 0.000012846 15 1 0.000152849 0.000159891 -0.000164420 16 1 0.000374010 -0.000167080 0.000097728 17 1 0.000385373 0.000154045 -0.000591126 18 6 -0.000953892 -0.000196614 -0.000247610 19 1 0.000253309 -0.000028665 0.000299710 20 1 0.000399441 0.000171991 0.000041630 21 1 0.000207333 -0.000142336 0.000044581 22 6 0.000323031 -0.001228189 -0.000464240 23 1 0.000078245 0.000141659 0.000383524 24 1 -0.000279299 0.000280773 0.000236059 25 1 0.000063329 0.000354630 0.000144504 26 8 0.000770215 0.001072478 0.003729622 27 1 -0.000152955 -0.000326123 -0.003556701 ------------------------------------------------------------------- Cartesian Forces: Max 0.005361480 RMS 0.001197776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005217802 RMS 0.000608821 Search for a local minimum. Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.12D-04 DEPred=-6.92D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.2111D+00 5.9495D-01 Trust test= 1.17D+00 RLast= 1.98D-01 DXMaxT set to 7.20D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00258 0.00373 0.03052 0.03180 Eigenvalues --- 0.03329 0.04392 0.04674 0.04770 0.05319 Eigenvalues --- 0.05347 0.05367 0.05405 0.05517 0.05533 Eigenvalues --- 0.05659 0.05671 0.06048 0.06608 0.06933 Eigenvalues --- 0.07413 0.08695 0.08968 0.12523 0.12660 Eigenvalues --- 0.14404 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16167 0.16488 0.16967 Eigenvalues --- 0.18143 0.18492 0.18654 0.22006 0.25547 Eigenvalues --- 0.28519 0.28519 0.28519 0.28522 0.28563 Eigenvalues --- 0.29336 0.32834 0.33876 0.34776 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34842 0.34914 0.37431 0.47348 RFO step: Lambda=-2.61621136D-04 EMin= 2.34894865D-03 Quartic linear search produced a step of 0.29278. Iteration 1 RMS(Cart)= 0.01613021 RMS(Int)= 0.00010010 Iteration 2 RMS(Cart)= 0.00014952 RMS(Int)= 0.00002540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91400 -0.00021 0.00154 -0.00190 -0.00036 2.91364 R2 2.90391 0.00003 -0.00107 0.00028 -0.00079 2.90311 R3 2.90137 0.00033 -0.00169 0.00162 -0.00008 2.90130 R4 2.72502 0.00088 0.00136 -0.00202 -0.00067 2.72435 R5 2.89602 0.00008 -0.00330 0.00037 -0.00293 2.89309 R6 2.07327 -0.00030 0.00018 -0.00044 -0.00026 2.07301 R7 2.07280 -0.00051 0.00066 -0.00151 -0.00085 2.07195 R8 2.91223 -0.00114 -0.00267 -0.00500 -0.00767 2.90456 R9 2.07197 -0.00037 0.00025 -0.00083 -0.00058 2.07139 R10 2.07299 0.00026 0.00069 0.00138 0.00206 2.07505 R11 2.89125 -0.00060 -0.00321 -0.00270 -0.00591 2.88534 R12 2.89436 -0.00084 -0.00342 -0.00333 -0.00676 2.88760 R13 3.52227 0.00522 0.01207 0.02798 0.04005 3.56232 R14 2.06854 -0.00038 -0.00011 -0.00102 -0.00113 2.06741 R15 2.07266 0.00004 0.00051 0.00053 0.00104 2.07370 R16 2.06623 -0.00053 -0.00027 -0.00147 -0.00174 2.06450 R17 2.06874 -0.00045 -0.00010 -0.00129 -0.00139 2.06735 R18 2.06870 -0.00037 -0.00032 -0.00090 -0.00121 2.06749 R19 2.07202 0.00009 0.00044 0.00073 0.00117 2.07319 R20 2.07438 -0.00030 0.00032 -0.00063 -0.00031 2.07407 R21 2.07230 -0.00034 0.00014 -0.00077 -0.00063 2.07166 R22 2.07059 -0.00019 -0.00013 -0.00019 -0.00033 2.07026 R23 2.07473 -0.00038 0.00029 -0.00089 -0.00061 2.07413 R24 2.06832 -0.00022 0.00011 -0.00035 -0.00024 2.06808 R25 2.07211 -0.00028 0.00015 -0.00058 -0.00043 2.07168 R26 1.82846 0.00354 0.00509 0.00252 0.00761 1.83606 A1 1.90956 0.00020 -0.00042 0.00158 0.00115 1.91071 A2 1.97212 -0.00060 -0.00153 -0.00485 -0.00638 1.96574 A3 1.84033 0.00010 0.00440 -0.00527 -0.00087 1.83946 A4 1.92220 0.00020 -0.00138 0.00355 0.00217 1.92437 A5 1.90358 0.00001 -0.00073 0.00395 0.00322 1.90680 A6 1.91356 0.00009 -0.00010 0.00097 0.00086 1.91442 A7 2.00725 -0.00110 -0.00011 -0.00435 -0.00448 2.00277 A8 1.86321 0.00061 -0.00037 0.00517 0.00481 1.86801 A9 1.89358 -0.00000 0.00316 -0.00694 -0.00379 1.88979 A10 1.91363 0.00016 0.00105 0.00276 0.00382 1.91745 A11 1.91859 0.00042 -0.00029 0.00051 0.00019 1.91878 A12 1.86145 -0.00002 -0.00375 0.00351 -0.00024 1.86121 A13 2.04183 -0.00076 0.00029 -0.00031 -0.00003 2.04179 A14 1.92692 0.00000 0.00136 -0.00235 -0.00100 1.92592 A15 1.89752 0.00023 0.00089 0.00186 0.00275 1.90027 A16 1.87882 0.00036 0.00159 -0.00045 0.00113 1.87995 A17 1.85143 0.00029 -0.00033 0.00111 0.00078 1.85221 A18 1.85773 -0.00006 -0.00437 0.00033 -0.00404 1.85370 A19 1.98305 -0.00006 0.00329 0.00318 0.00632 1.98937 A20 1.92081 0.00038 0.00326 0.00531 0.00843 1.92925 A21 1.89227 -0.00027 -0.00148 -0.00636 -0.00777 1.88450 A22 1.93573 0.00000 0.00169 0.00435 0.00586 1.94159 A23 1.86892 -0.00001 -0.00291 -0.00446 -0.00733 1.86159 A24 1.85752 -0.00007 -0.00457 -0.00307 -0.00759 1.84993 A25 1.93391 -0.00017 0.00129 -0.00059 0.00070 1.93461 A26 1.90030 0.00017 0.00008 0.00063 0.00072 1.90101 A27 1.95901 -0.00026 -0.00032 0.00008 -0.00024 1.95878 A28 1.88869 0.00002 -0.00100 -0.00040 -0.00140 1.88729 A29 1.88965 0.00026 0.00046 0.00143 0.00189 1.89155 A30 1.89057 0.00000 -0.00059 -0.00120 -0.00179 1.88878 A31 1.94168 -0.00024 0.00094 -0.00080 0.00014 1.94183 A32 1.94394 -0.00028 -0.00010 -0.00043 -0.00054 1.94340 A33 1.90248 0.00010 -0.00047 0.00037 -0.00010 1.90238 A34 1.89540 0.00031 0.00067 0.00204 0.00270 1.89810 A35 1.88933 0.00005 -0.00066 -0.00067 -0.00133 1.88800 A36 1.88953 0.00007 -0.00043 -0.00052 -0.00095 1.88858 A37 1.93055 -0.00026 0.00037 -0.00133 -0.00097 1.92958 A38 1.94648 -0.00031 0.00159 -0.00163 -0.00004 1.94644 A39 1.92790 -0.00011 -0.00064 0.00042 -0.00022 1.92768 A40 1.87904 0.00028 -0.00104 0.00085 -0.00019 1.87885 A41 1.88642 0.00022 -0.00033 0.00118 0.00084 1.88726 A42 1.89154 0.00021 -0.00001 0.00065 0.00064 1.89218 A43 1.92261 0.00004 0.00067 0.00148 0.00215 1.92476 A44 1.94712 -0.00054 -0.00117 -0.00327 -0.00444 1.94268 A45 1.94319 -0.00020 0.00182 -0.00071 0.00110 1.94430 A46 1.88017 0.00025 -0.00026 0.00061 0.00036 1.88053 A47 1.87591 0.00023 -0.00106 0.00236 0.00129 1.87720 A48 1.89225 0.00027 -0.00007 -0.00025 -0.00032 1.89193 A49 1.87653 -0.00084 0.00735 -0.01136 -0.00401 1.87252 D1 -3.07308 -0.00018 -0.00124 -0.02533 -0.02656 -3.09964 D2 -0.94628 -0.00023 -0.00024 -0.02080 -0.02104 -0.96733 D3 1.05385 0.00005 -0.00324 -0.01749 -0.02073 1.03312 D4 1.06176 -0.00017 0.00193 -0.02770 -0.02576 1.03600 D5 -3.09463 -0.00022 0.00293 -0.02317 -0.02024 -3.11487 D6 -1.09449 0.00006 -0.00007 -0.01986 -0.01993 -1.11442 D7 -1.02803 -0.00001 0.00006 -0.02277 -0.02270 -1.05073 D8 1.09877 -0.00006 0.00106 -0.01824 -0.01718 1.08159 D9 3.09890 0.00022 -0.00194 -0.01492 -0.01687 3.08203 D10 3.09029 0.00026 0.00299 -0.00297 0.00002 3.09031 D11 -1.10221 0.00023 0.00297 -0.00387 -0.00090 -1.10311 D12 1.00247 0.00022 0.00358 -0.00385 -0.00027 1.00220 D13 -1.01523 -0.00023 -0.00019 -0.00559 -0.00578 -1.02101 D14 1.07546 -0.00025 -0.00021 -0.00649 -0.00670 1.06876 D15 -3.10304 -0.00027 0.00040 -0.00646 -0.00607 -3.10911 D16 1.08549 0.00002 -0.00163 0.00028 -0.00135 1.08414 D17 -3.10701 -0.00001 -0.00165 -0.00062 -0.00226 -3.10927 D18 -1.00233 -0.00002 -0.00104 -0.00060 -0.00163 -1.00396 D19 3.10569 0.00014 -0.01110 0.01336 0.00227 3.10796 D20 -1.09026 0.00013 -0.01173 0.01299 0.00126 -1.08899 D21 1.02631 -0.00004 -0.01136 0.00990 -0.00146 1.02484 D22 0.96437 0.00016 -0.00843 0.01212 0.00369 0.96806 D23 3.05161 0.00015 -0.00906 0.01175 0.00269 3.05430 D24 -1.11501 -0.00003 -0.00869 0.00866 -0.00004 -1.11505 D25 -1.13032 -0.00004 -0.00660 0.00441 -0.00219 -1.13252 D26 0.95691 -0.00005 -0.00724 0.00404 -0.00320 0.95372 D27 3.07348 -0.00023 -0.00687 0.00095 -0.00592 3.06756 D28 3.13155 -0.00030 0.00944 -0.00618 0.00326 3.13481 D29 -1.10254 -0.00000 0.01093 -0.00521 0.00572 -1.09682 D30 1.00348 0.00031 0.00872 0.00220 0.01092 1.01439 D31 3.07053 0.00025 -0.00750 0.00593 -0.00158 3.06896 D32 -1.05657 0.00015 -0.00397 0.00306 -0.00091 -1.05748 D33 0.97527 0.00022 -0.00796 0.00322 -0.00474 0.97053 D34 0.97126 0.00009 -0.00773 0.00013 -0.00760 0.96366 D35 3.12734 -0.00001 -0.00420 -0.00274 -0.00693 3.12041 D36 -1.12401 0.00006 -0.00819 -0.00258 -0.01077 -1.13477 D37 -1.06974 -0.00023 -0.00363 -0.00604 -0.00968 -1.07942 D38 1.08635 -0.00032 -0.00010 -0.00892 -0.00901 1.07733 D39 3.11819 -0.00026 -0.00409 -0.00875 -0.01284 3.10534 D40 -0.97644 0.00010 0.00772 0.01310 0.02085 -0.95559 D41 3.12419 -0.00016 0.00061 0.00075 0.00133 3.12552 D42 1.09903 -0.00013 0.00512 0.00513 0.01025 1.10929 D43 3.12628 0.00035 0.00437 0.01687 0.02127 -3.13564 D44 0.94373 0.00009 -0.00274 0.00452 0.00175 0.94548 D45 -1.08143 0.00012 0.00177 0.00890 0.01067 -1.07076 D46 1.14310 0.00012 0.00880 0.01617 0.02500 1.16810 D47 -1.03945 -0.00014 0.00169 0.00382 0.00548 -1.03397 D48 -3.06461 -0.00011 0.00620 0.00820 0.01440 -3.05020 D49 -3.09279 -0.00029 0.00820 -0.01542 -0.00724 -3.10003 D50 -1.01757 -0.00027 0.00780 -0.01587 -0.00809 -1.02566 D51 1.07543 -0.00033 0.00692 -0.01690 -0.01000 1.06544 D52 -0.91826 0.00017 0.01625 -0.00246 0.01381 -0.90445 D53 1.15697 0.00019 0.01585 -0.00291 0.01295 1.16993 D54 -3.03321 0.00014 0.01497 -0.00394 0.01105 -3.02217 D55 1.10159 0.00008 0.01002 -0.00639 0.00363 1.10522 D56 -3.10637 0.00010 0.00961 -0.00684 0.00278 -3.10359 D57 -1.01337 0.00005 0.00873 -0.00787 0.00087 -1.01250 D58 -3.09485 0.00013 0.00384 0.01775 0.02162 -3.07323 D59 -0.97752 0.00017 0.00527 0.01950 0.02480 -0.95271 D60 1.10623 0.00015 0.00438 0.01883 0.02324 1.12946 D61 0.97894 -0.00008 -0.00397 0.00645 0.00246 0.98140 D62 3.09627 -0.00004 -0.00254 0.00820 0.00564 3.10192 D63 -1.10317 -0.00006 -0.00343 0.00753 0.00408 -1.09909 D64 -1.04796 -0.00003 0.00124 0.01126 0.01249 -1.03547 D65 1.06937 0.00001 0.00267 0.01301 0.01567 1.08504 D66 -3.13007 -0.00001 0.00178 0.01233 0.01411 -3.11597 Item Value Threshold Converged? Maximum Force 0.005218 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.052823 0.001800 NO RMS Displacement 0.016163 0.001200 NO Predicted change in Energy=-1.752056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007212 -0.050487 -0.061675 2 6 0 0.011251 -0.033382 1.480058 3 6 0 1.403196 -0.038822 2.117470 4 6 0 1.469581 0.077012 3.648690 5 6 0 0.737281 1.292893 4.211419 6 1 0 0.852413 1.348226 5.297964 7 1 0 1.170037 2.202162 3.775374 8 1 0 -0.329967 1.276920 3.978510 9 6 0 2.920147 0.033894 4.127176 10 1 0 2.978012 0.045983 5.219573 11 1 0 3.435140 -0.857797 3.757514 12 1 0 3.448116 0.917133 3.746742 13 17 0 0.634688 -1.444819 4.383929 14 1 0 1.951751 -0.942359 1.827271 15 1 0 1.978231 0.809070 1.722288 16 1 0 -0.538403 0.862961 1.792839 17 1 0 -0.565890 -0.895398 1.835008 18 6 0 -1.440609 0.017626 -0.570864 19 1 0 -1.461934 0.059155 -1.667419 20 1 0 -2.017953 -0.861006 -0.260215 21 1 0 -1.939928 0.913580 -0.185974 22 6 0 0.716921 -1.282677 -0.640613 23 1 0 0.661647 -1.273518 -1.736762 24 1 0 1.774582 -1.300783 -0.360089 25 1 0 0.250965 -2.212425 -0.293774 26 8 0 0.707748 1.145088 -0.459485 27 1 0 0.726847 1.158863 -1.430803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541833 0.000000 3 C 2.587968 1.530959 0.000000 4 C 3.990186 2.615698 1.537029 0.000000 5 C 4.538391 3.121931 2.569344 1.526857 0.000000 6 H 5.603257 4.146420 3.513233 2.171863 1.094028 7 H 4.598862 3.407186 2.797323 2.149893 1.097353 8 H 4.266004 2.841757 2.863303 2.187907 1.092484 9 C 5.102821 3.933629 2.518997 1.528054 2.521325 10 H 6.060242 4.774091 3.479983 2.178072 2.755364 11 H 5.195059 4.193982 2.736651 2.179250 3.479934 12 H 5.223040 4.225326 2.783896 2.151748 2.775923 13 Cl 4.701200 3.288358 2.775657 1.885098 2.745059 14 H 2.853907 2.170792 1.096133 2.142235 3.486466 15 H 2.793972 2.153465 1.098069 2.122653 2.823086 16 H 2.138061 1.096987 2.165272 2.844977 2.767984 17 H 2.154002 1.096427 2.165827 2.894506 3.483417 18 C 1.536261 2.513320 3.913764 5.126145 5.407378 19 H 2.179181 3.476414 4.748048 6.070842 6.396827 20 H 2.190355 2.798424 4.246603 5.321871 5.676803 21 H 2.176288 2.734867 4.170060 5.198966 5.162208 22 C 1.535301 2.560459 3.102445 4.562167 5.493285 23 H 2.174858 3.508402 4.114544 5.610684 6.478660 24 H 2.185380 2.846363 2.805133 4.249900 5.357409 25 H 2.187981 2.819960 3.444748 4.719065 5.728920 26 O 1.441666 2.373968 2.919929 4.312572 4.673335 27 H 1.963393 3.225932 3.805541 5.246266 5.643823 6 7 8 9 10 6 H 0.000000 7 H 1.774365 0.000000 8 H 1.773152 1.774078 0.000000 9 C 2.715463 2.808564 3.482881 0.000000 10 H 2.494024 3.162845 3.741413 1.093995 0.000000 11 H 3.729612 3.807146 4.333808 1.094066 1.778596 12 H 3.054473 2.615676 3.802247 1.097083 1.774579 13 Cl 2.946857 3.735962 2.915955 2.734198 2.900337 14 H 4.301283 3.780766 3.841779 2.679632 3.679367 15 H 3.787296 2.609414 3.261472 2.696588 3.716566 16 H 3.802072 2.939842 2.234270 4.254180 4.977462 17 H 4.363198 4.046398 3.060919 4.274350 4.990062 18 C 6.439843 5.520639 4.849345 6.409995 7.283829 19 H 7.452145 6.414340 5.885645 7.265027 8.194142 20 H 6.634234 5.986005 5.038532 6.665949 7.470634 21 H 6.169251 5.198519 4.479611 6.557243 7.359266 22 C 6.496668 5.643612 5.383661 5.414737 6.420252 23 H 7.509814 6.536241 6.336589 6.418405 7.449646 24 H 6.315157 5.453270 5.467826 4.819671 5.864695 25 H 6.656389 6.073816 5.546659 5.631633 6.552419 26 O 5.762847 4.389208 4.559608 5.212190 6.214003 27 H 6.732602 5.328148 5.512845 6.080070 7.108709 11 12 13 14 15 11 H 0.000000 12 H 1.775010 0.000000 13 Cl 2.929082 3.728298 0.000000 14 H 2.435863 3.062873 2.919524 0.000000 15 H 3.007187 2.504128 3.737574 1.754773 0.000000 16 H 4.754997 4.439933 3.662750 3.075911 2.518199 17 H 4.439108 4.801275 2.870584 2.518090 3.064387 18 C 6.578308 6.584107 5.567367 4.263886 4.192063 19 H 7.365598 7.359203 6.578494 4.986897 4.887456 20 H 6.773358 7.006811 5.380095 4.485841 4.763293 21 H 6.897842 6.670629 5.751062 4.758448 4.359398 22 C 5.187750 5.616714 5.027830 2.780480 3.398471 23 H 6.168643 6.529332 6.123147 3.804782 4.246833 24 H 4.461877 4.958421 4.881169 2.223601 2.971405 25 H 5.327938 6.028407 4.755773 3.000762 4.022113 26 O 5.406782 5.025329 5.492869 3.336800 2.546992 27 H 6.190347 5.854120 6.371716 4.065781 3.410323 16 17 18 19 20 16 H 0.000000 17 H 1.759079 0.000000 18 C 2.667519 2.717897 0.000000 19 H 3.670477 3.739126 1.097549 0.000000 20 H 3.062052 2.549437 1.096277 1.770898 0.000000 21 H 2.425394 3.040518 1.095534 1.775725 1.777851 22 C 3.478690 2.815011 2.520037 2.757219 2.793215 23 H 4.296830 3.795703 2.728709 2.508072 3.087170 24 H 3.829724 3.234284 3.481390 3.746142 3.819254 25 H 3.799349 2.633159 2.812708 3.159272 2.641108 26 O 2.589488 3.324219 2.428788 2.710327 3.390216 27 H 3.475670 4.068989 2.596109 2.460916 3.603342 21 22 23 24 25 21 H 0.000000 22 C 3.476936 0.000000 23 H 3.735844 1.097581 0.000000 24 H 4.327967 1.094380 1.770479 0.000000 25 H 3.818840 1.096286 1.769865 1.776766 0.000000 26 O 2.671813 2.434529 2.735546 2.670261 3.392492 27 H 2.953210 2.566246 2.452415 2.879937 3.589552 26 27 26 O 0.000000 27 H 0.971603 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.219542 -0.017011 0.001005 2 6 0 -0.756413 -0.217195 0.444207 3 6 0 0.281990 0.478598 -0.439776 4 6 0 1.749266 0.395373 0.010374 5 6 0 1.990073 0.887608 1.435509 6 1 0 3.053860 0.845347 1.687439 7 1 0 1.662376 1.932143 1.511316 8 1 0 1.437691 0.301877 2.173963 9 6 0 2.657149 1.116151 -0.985205 10 1 0 3.710976 1.005489 -0.713125 11 1 0 2.514505 0.736611 -2.001366 12 1 0 2.413251 2.185773 -0.981397 13 17 0 2.268456 -1.416353 -0.030648 14 1 0 0.225824 0.097333 -1.465929 15 1 0 0.040646 1.548308 -0.496594 16 1 0 -0.678778 0.154439 1.473402 17 1 0 -0.553140 -1.293915 0.483026 18 6 0 -3.157040 -0.711640 1.000347 19 1 0 -4.206310 -0.536157 0.730436 20 1 0 -2.994973 -1.795742 1.017114 21 1 0 -2.995298 -0.321885 2.011349 22 6 0 -2.481888 -0.533022 -1.420985 23 1 0 -3.539607 -0.403122 -1.683737 24 1 0 -1.885489 0.012935 -2.158486 25 1 0 -2.248069 -1.600490 -1.508645 26 8 0 -2.442933 1.406396 0.050093 27 1 0 -3.359307 1.564717 -0.231345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8272574 0.5442644 0.5163743 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 668.9096274205 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.62D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003161 0.000783 -0.000677 Ang= -0.38 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Inv3: Mode=1 IEnd= 9515883. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1779 1616. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1754 574. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -850.531052589 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000520784 -0.000468470 0.000565908 2 6 -0.001845277 -0.000259349 0.000371999 3 6 0.001679084 -0.000282300 0.000065640 4 6 0.000739029 0.001240694 -0.000605904 5 6 -0.000452347 0.000506877 0.000322807 6 1 0.000050307 -0.000110416 -0.000065441 7 1 0.000040576 -0.000190742 -0.000027466 8 1 0.000063314 -0.000045107 -0.000055860 9 6 0.000558697 -0.000014719 0.000189626 10 1 -0.000099440 0.000030983 -0.000097404 11 1 -0.000043700 -0.000011699 -0.000007884 12 1 -0.000142498 -0.000078198 -0.000027214 13 17 -0.000679088 -0.001103039 0.000402820 14 1 -0.000449669 0.000092687 0.000293323 15 1 -0.000383721 0.000128727 0.000102694 16 1 0.000442792 -0.000019306 -0.000254585 17 1 0.000372489 -0.000026216 -0.000105613 18 6 -0.000575275 0.000080250 -0.000437564 19 1 0.000144700 0.000054142 0.000165411 20 1 0.000335170 0.000058903 0.000130843 21 1 0.000088596 -0.000041304 0.000039106 22 6 0.000564914 -0.000886519 -0.000694603 23 1 -0.000038492 0.000161965 0.000192564 24 1 -0.000240808 0.000053826 -0.000145553 25 1 -0.000093078 0.000281525 0.000138380 26 8 0.000486245 0.000928512 -0.000649714 27 1 -0.000001737 -0.000081705 0.000193683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845277 RMS 0.000466954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349753 RMS 0.000225600 Search for a local minimum. Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.86D-04 DEPred=-1.75D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.2111D+00 3.3459D-01 Trust test= 1.06D+00 RLast= 1.12D-01 DXMaxT set to 7.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00248 0.00258 0.00374 0.02832 0.03070 Eigenvalues --- 0.03350 0.04417 0.04688 0.04848 0.05303 Eigenvalues --- 0.05361 0.05368 0.05409 0.05520 0.05524 Eigenvalues --- 0.05666 0.05669 0.06228 0.06578 0.06991 Eigenvalues --- 0.07497 0.08674 0.08975 0.12399 0.12682 Eigenvalues --- 0.13628 0.15951 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.16091 0.16298 0.16482 Eigenvalues --- 0.17908 0.18403 0.18794 0.22146 0.25275 Eigenvalues --- 0.28503 0.28519 0.28519 0.28523 0.28641 Eigenvalues --- 0.29097 0.33237 0.33883 0.34741 0.34800 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 0.34842 0.34929 0.37845 0.48149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.69865373D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86972 0.13028 Iteration 1 RMS(Cart)= 0.01345054 RMS(Int)= 0.00004669 Iteration 2 RMS(Cart)= 0.00010373 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91364 0.00051 0.00005 0.00156 0.00161 2.91525 R2 2.90311 0.00004 0.00010 -0.00018 -0.00008 2.90303 R3 2.90130 0.00059 0.00001 0.00181 0.00182 2.90312 R4 2.72435 0.00107 0.00009 0.00334 0.00342 2.72778 R5 2.89309 0.00099 0.00038 0.00189 0.00228 2.89537 R6 2.07301 -0.00031 0.00003 -0.00085 -0.00082 2.07219 R7 2.07195 -0.00021 0.00011 -0.00068 -0.00057 2.07138 R8 2.90456 0.00005 0.00100 -0.00300 -0.00200 2.90256 R9 2.07139 -0.00038 0.00008 -0.00115 -0.00108 2.07032 R10 2.07505 -0.00014 -0.00027 0.00028 0.00001 2.07506 R11 2.88534 0.00034 0.00077 -0.00106 -0.00029 2.88505 R12 2.88760 0.00028 0.00088 -0.00129 -0.00041 2.88719 R13 3.56232 0.00135 -0.00522 0.01780 0.01258 3.57490 R14 2.06741 -0.00006 0.00015 -0.00052 -0.00038 2.06704 R15 2.07370 -0.00013 -0.00014 -0.00004 -0.00017 2.07352 R16 2.06450 -0.00005 0.00023 -0.00051 -0.00029 2.06421 R17 2.06735 -0.00010 0.00018 -0.00072 -0.00054 2.06682 R18 2.06749 -0.00001 0.00016 -0.00039 -0.00023 2.06725 R19 2.07319 -0.00012 -0.00015 0.00002 -0.00013 2.07305 R20 2.07407 -0.00016 0.00004 -0.00054 -0.00050 2.07356 R21 2.07166 -0.00019 0.00008 -0.00071 -0.00063 2.07104 R22 2.07026 -0.00006 0.00004 -0.00028 -0.00024 2.07002 R23 2.07413 -0.00019 0.00008 -0.00069 -0.00061 2.07352 R24 2.06808 -0.00027 0.00003 -0.00075 -0.00072 2.06736 R25 2.07168 -0.00016 0.00006 -0.00056 -0.00051 2.07117 R26 1.83606 -0.00020 -0.00099 0.00182 0.00083 1.83690 A1 1.91071 -0.00015 -0.00015 -0.00080 -0.00095 1.90976 A2 1.96574 0.00029 0.00083 0.00042 0.00125 1.96699 A3 1.83946 0.00006 0.00011 0.00179 0.00190 1.84137 A4 1.92437 -0.00013 -0.00028 -0.00096 -0.00125 1.92312 A5 1.90680 0.00002 -0.00042 -0.00024 -0.00066 1.90615 A6 1.91442 -0.00008 -0.00011 -0.00012 -0.00023 1.91419 A7 2.00277 0.00038 0.00058 -0.00085 -0.00026 2.00251 A8 1.86801 -0.00021 -0.00063 -0.00135 -0.00198 1.86603 A9 1.88979 -0.00004 0.00049 0.00112 0.00162 1.89141 A10 1.91745 -0.00023 -0.00050 -0.00189 -0.00239 1.91506 A11 1.91878 -0.00016 -0.00003 0.00023 0.00021 1.91899 A12 1.86121 0.00025 0.00003 0.00303 0.00306 1.86428 A13 2.04179 -0.00013 0.00000 -0.00274 -0.00273 2.03906 A14 1.92592 0.00001 0.00013 0.00012 0.00025 1.92617 A15 1.90027 -0.00010 -0.00036 -0.00044 -0.00080 1.89947 A16 1.87995 0.00000 -0.00015 0.00074 0.00059 1.88054 A17 1.85221 0.00006 -0.00010 -0.00001 -0.00011 1.85210 A18 1.85370 0.00019 0.00053 0.00288 0.00341 1.85711 A19 1.98937 0.00006 -0.00082 0.00216 0.00134 1.99071 A20 1.92925 0.00002 -0.00110 0.00382 0.00272 1.93197 A21 1.88450 -0.00014 0.00101 -0.00500 -0.00399 1.88051 A22 1.94159 0.00000 -0.00076 0.00344 0.00268 1.94427 A23 1.86159 -0.00002 0.00095 -0.00341 -0.00246 1.85913 A24 1.84993 0.00007 0.00099 -0.00197 -0.00098 1.84895 A25 1.93461 -0.00012 -0.00009 -0.00031 -0.00040 1.93420 A26 1.90101 -0.00018 -0.00009 -0.00112 -0.00122 1.89980 A27 1.95878 -0.00004 0.00003 -0.00047 -0.00044 1.95834 A28 1.88729 0.00014 0.00018 0.00037 0.00055 1.88784 A29 1.89155 0.00011 -0.00025 0.00163 0.00138 1.89293 A30 1.88878 0.00010 0.00023 -0.00005 0.00018 1.88896 A31 1.94183 -0.00011 -0.00002 -0.00060 -0.00062 1.94120 A32 1.94340 -0.00001 0.00007 -0.00000 0.00007 1.94347 A33 1.90238 -0.00013 0.00001 -0.00100 -0.00099 1.90139 A34 1.89810 0.00008 -0.00035 0.00146 0.00111 1.89921 A35 1.88800 0.00011 0.00017 0.00005 0.00022 1.88822 A36 1.88858 0.00007 0.00012 0.00012 0.00025 1.88883 A37 1.92958 -0.00010 0.00013 -0.00078 -0.00066 1.92892 A38 1.94644 -0.00040 0.00001 -0.00249 -0.00248 1.94395 A39 1.92768 -0.00002 0.00003 -0.00022 -0.00019 1.92748 A40 1.87885 0.00027 0.00003 0.00155 0.00158 1.88043 A41 1.88726 0.00010 -0.00011 0.00110 0.00099 1.88825 A42 1.89218 0.00019 -0.00008 0.00101 0.00093 1.89310 A43 1.92476 -0.00018 -0.00028 -0.00064 -0.00092 1.92384 A44 1.94268 0.00011 0.00058 -0.00067 -0.00010 1.94258 A45 1.94430 -0.00036 -0.00014 -0.00177 -0.00192 1.94238 A46 1.88053 0.00004 -0.00005 0.00042 0.00037 1.88090 A47 1.87720 0.00026 -0.00017 0.00169 0.00152 1.87873 A48 1.89193 0.00016 0.00004 0.00115 0.00119 1.89312 A49 1.87252 -0.00012 0.00052 -0.00064 -0.00012 1.87240 D1 -3.09964 0.00010 0.00346 0.01439 0.01785 -3.08179 D2 -0.96733 -0.00010 0.00274 0.01043 0.01317 -0.95415 D3 1.03312 0.00007 0.00270 0.01382 0.01652 1.04964 D4 1.03600 0.00018 0.00336 0.01592 0.01928 1.05527 D5 -3.11487 -0.00001 0.00264 0.01196 0.01460 -3.10027 D6 -1.11442 0.00015 0.00260 0.01534 0.01794 -1.09648 D7 -1.05073 0.00008 0.00296 0.01469 0.01765 -1.03309 D8 1.08159 -0.00011 0.00224 0.01073 0.01297 1.09455 D9 3.08203 0.00005 0.00220 0.01411 0.01631 3.09834 D10 3.09031 -0.00005 -0.00000 -0.00386 -0.00386 3.08644 D11 -1.10311 -0.00005 0.00012 -0.00406 -0.00394 -1.10705 D12 1.00220 -0.00009 0.00003 -0.00459 -0.00455 0.99765 D13 -1.02101 0.00011 0.00075 -0.00453 -0.00378 -1.02479 D14 1.06876 0.00012 0.00087 -0.00473 -0.00386 1.06490 D15 -3.10911 0.00007 0.00079 -0.00526 -0.00447 -3.11358 D16 1.08414 -0.00006 0.00018 -0.00543 -0.00526 1.07889 D17 -3.10927 -0.00005 0.00029 -0.00563 -0.00534 -3.11461 D18 -1.00396 -0.00010 0.00021 -0.00616 -0.00594 -1.00991 D19 3.10796 -0.00013 -0.00030 -0.01066 -0.01096 3.09700 D20 -1.08899 -0.00013 -0.00016 -0.01099 -0.01116 -1.10015 D21 1.02484 -0.00010 0.00019 -0.01122 -0.01103 1.01381 D22 0.96806 -0.00004 -0.00048 -0.00922 -0.00970 0.95836 D23 3.05430 -0.00004 -0.00035 -0.00955 -0.00990 3.04439 D24 -1.11505 -0.00001 0.00000 -0.00978 -0.00978 -1.12483 D25 -1.13252 0.00007 0.00029 -0.00825 -0.00796 -1.14048 D26 0.95372 0.00007 0.00042 -0.00858 -0.00816 0.94556 D27 3.06756 0.00010 0.00077 -0.00881 -0.00804 3.05952 D28 3.13481 0.00013 -0.00042 -0.00332 -0.00374 3.13107 D29 -1.09682 -0.00000 -0.00074 -0.00341 -0.00415 -1.10098 D30 1.01439 -0.00020 -0.00142 -0.00482 -0.00624 1.00815 D31 3.06896 -0.00012 0.00021 -0.01480 -0.01459 3.05436 D32 -1.05748 -0.00021 0.00012 -0.01584 -0.01572 -1.07319 D33 0.97053 -0.00003 0.00062 -0.01255 -0.01193 0.95860 D34 0.96366 0.00006 0.00099 -0.01104 -0.01005 0.95360 D35 3.12041 -0.00003 0.00090 -0.01208 -0.01117 3.10923 D36 -1.13477 0.00015 0.00140 -0.00879 -0.00739 -1.14216 D37 -1.07942 -0.00001 0.00126 -0.01375 -0.01249 -1.09190 D38 1.07733 -0.00010 0.00117 -0.01479 -0.01361 1.06372 D39 3.10534 0.00007 0.00167 -0.01150 -0.00983 3.09552 D40 -0.95559 0.00008 -0.00272 0.00923 0.00651 -0.94908 D41 3.12552 0.00001 -0.00017 -0.00028 -0.00045 3.12508 D42 1.10929 -0.00001 -0.00134 0.00287 0.00154 1.11082 D43 -3.13564 0.00016 -0.00277 0.01049 0.00772 -3.12792 D44 0.94548 0.00009 -0.00023 0.00098 0.00076 0.94623 D45 -1.07076 0.00007 -0.00139 0.00413 0.00274 -1.06802 D46 1.16810 -0.00009 -0.00326 0.00686 0.00360 1.17171 D47 -1.03397 -0.00015 -0.00071 -0.00264 -0.00336 -1.03732 D48 -3.05020 -0.00018 -0.00188 0.00050 -0.00137 -3.05158 D49 -3.10003 -0.00008 0.00094 -0.00828 -0.00734 -3.10737 D50 -1.02566 -0.00008 0.00105 -0.00872 -0.00766 -1.03332 D51 1.06544 -0.00010 0.00130 -0.00983 -0.00853 1.05691 D52 -0.90445 0.00000 -0.00180 0.00148 -0.00032 -0.90477 D53 1.16993 -0.00001 -0.00169 0.00105 -0.00064 1.16929 D54 -3.02217 -0.00002 -0.00144 -0.00006 -0.00150 -3.02367 D55 1.10522 0.00008 -0.00047 -0.00104 -0.00151 1.10370 D56 -3.10359 0.00007 -0.00036 -0.00147 -0.00183 -3.10543 D57 -1.01250 0.00005 -0.00011 -0.00259 -0.00270 -1.01520 D58 -3.07323 0.00004 -0.00282 0.00131 -0.00150 -3.07473 D59 -0.95271 0.00006 -0.00323 0.00276 -0.00047 -0.95319 D60 1.12946 0.00006 -0.00303 0.00226 -0.00076 1.12870 D61 0.98140 -0.00005 -0.00032 -0.00719 -0.00752 0.97389 D62 3.10192 -0.00004 -0.00074 -0.00575 -0.00649 3.09543 D63 -1.09909 -0.00003 -0.00053 -0.00624 -0.00678 -1.10587 D64 -1.03547 -0.00007 -0.00163 -0.00376 -0.00539 -1.04086 D65 1.08504 -0.00005 -0.00204 -0.00232 -0.00436 1.08068 D66 -3.11597 -0.00005 -0.00184 -0.00281 -0.00465 -3.12062 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.046598 0.001800 NO RMS Displacement 0.013478 0.001200 NO Predicted change in Energy=-2.865479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009778 -0.053803 -0.059955 2 6 0 0.015684 -0.047743 1.482704 3 6 0 1.409719 -0.044754 2.118459 4 6 0 1.473851 0.080682 3.647954 5 6 0 0.729683 1.291831 4.204872 6 1 0 0.838373 1.348936 5.291787 7 1 0 1.159456 2.202856 3.769776 8 1 0 -0.335637 1.268092 3.964626 9 6 0 2.922454 0.045360 4.132293 10 1 0 2.975347 0.066112 5.224529 11 1 0 3.441659 -0.847081 3.770787 12 1 0 3.448295 0.927762 3.747202 13 17 0 0.641505 -1.448789 4.387315 14 1 0 1.960289 -0.948236 1.834114 15 1 0 1.979731 0.804432 1.718787 16 1 0 -0.537869 0.843936 1.800384 17 1 0 -0.553610 -0.916173 1.833744 18 6 0 -1.438417 0.030289 -0.565551 19 1 0 -1.460758 0.083814 -1.661299 20 1 0 -2.019151 -0.848250 -0.262215 21 1 0 -1.930492 0.925186 -0.169396 22 6 0 0.706633 -1.288951 -0.650640 23 1 0 0.639358 -1.275066 -1.745745 24 1 0 1.766739 -1.313843 -0.381579 25 1 0 0.237780 -2.215776 -0.300745 26 8 0 0.720283 1.139586 -0.453186 27 1 0 0.740401 1.156688 -1.424871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542683 0.000000 3 C 2.589480 1.532164 0.000000 4 C 3.988757 2.613627 1.535969 0.000000 5 C 4.529651 3.116801 2.569440 1.526704 0.000000 6 H 5.594229 4.139643 3.512666 2.171288 1.093828 7 H 4.591417 3.406480 2.800220 2.148793 1.097261 8 H 4.250173 2.831039 2.859749 2.187344 1.092332 9 C 5.105728 3.934247 2.520321 1.527836 2.523331 10 H 6.060919 4.772192 3.480108 2.177221 2.754104 11 H 5.204006 4.196613 2.739105 2.179013 3.481118 12 H 5.223152 4.226390 2.784669 2.150773 2.780802 13 Cl 4.703539 3.285018 2.776540 1.891755 2.748101 14 H 2.862167 2.171604 1.095564 2.141334 3.486084 15 H 2.789481 2.153931 1.098075 2.121653 2.825030 16 H 2.136987 1.096555 2.164264 2.836034 2.754788 17 H 2.155733 1.096127 2.166816 2.897528 3.484877 18 C 1.536218 2.513135 3.914258 5.122252 5.389719 19 H 2.178467 3.475910 4.747920 6.066309 6.377248 20 H 2.188289 2.797518 4.250925 5.324791 5.664883 21 H 2.176016 2.731964 4.163181 5.184100 5.132755 22 C 1.536264 2.563038 3.116130 4.576289 5.498814 23 H 2.174797 3.509726 4.127856 5.623737 6.481277 24 H 2.185876 2.853902 2.826348 4.274064 5.375923 25 H 2.187257 2.816094 3.455333 4.732210 5.731130 26 O 1.443477 2.377789 2.913991 4.302149 4.660554 27 H 1.965221 3.229530 3.800873 5.237298 5.631375 6 7 8 9 10 6 H 0.000000 7 H 1.774484 0.000000 8 H 1.773751 1.773994 0.000000 9 C 2.717928 2.809692 3.484013 0.000000 10 H 2.493355 3.159026 3.740953 1.093712 0.000000 11 H 3.730017 3.809274 4.333532 1.093943 1.778970 12 H 3.061834 2.620145 3.805423 1.097013 1.774434 13 Cl 2.946878 3.739538 2.918033 2.738658 2.905627 14 H 4.300140 3.783848 3.836987 2.682280 3.681597 15 H 3.790187 2.614382 3.258788 2.699987 3.718412 16 H 3.786683 2.933612 2.214667 4.248454 4.967138 17 H 4.361926 4.051069 3.059278 4.276785 4.991576 18 C 6.421138 5.501277 4.823980 6.409927 7.280633 19 H 7.431820 6.391591 5.858280 7.264967 8.191091 20 H 6.621179 5.972415 5.017899 6.673058 7.475655 21 H 6.137646 5.166942 4.444242 6.544441 7.341640 22 C 6.502941 5.651357 5.378241 5.437527 6.442116 23 H 7.513445 6.541209 6.326658 6.442622 7.472637 24 H 6.335562 5.474460 5.475023 4.853675 5.898598 25 H 6.659152 6.078071 5.537106 5.654383 6.574948 26 O 5.749999 4.376850 4.544067 5.203221 6.202749 27 H 6.720123 5.315490 5.496995 6.072765 7.099215 11 12 13 14 15 11 H 0.000000 12 H 1.775011 0.000000 13 Cl 2.929679 3.733070 0.000000 14 H 2.440367 3.064871 2.916947 0.000000 15 H 3.012545 2.507261 3.740173 1.756566 0.000000 16 H 4.751701 4.436962 3.652359 3.074705 2.519231 17 H 4.440617 4.803817 2.869269 2.514103 3.064557 18 C 6.587013 6.579152 5.571770 4.274003 4.183447 19 H 7.376165 7.352750 6.584384 4.998660 4.876601 20 H 6.788634 7.008752 5.390535 4.498948 4.758863 21 H 6.893908 6.653653 5.745828 4.760456 4.343922 22 C 5.217723 5.636624 5.040911 2.803880 3.408403 23 H 6.202272 6.550957 6.135520 3.829760 4.257216 24 H 4.501707 4.989915 4.901705 2.253980 2.990651 25 H 5.358688 6.047736 4.767512 3.021808 4.029214 26 O 5.403210 5.013000 5.489658 3.335919 2.532983 27 H 6.189244 5.842554 6.370227 4.066917 3.397441 16 17 18 19 20 16 H 0.000000 17 H 1.760496 0.000000 18 C 2.659070 2.726773 0.000000 19 H 3.662343 3.746761 1.097282 0.000000 20 H 3.051558 2.558412 1.095945 1.771435 0.000000 21 H 2.413718 3.049423 1.095407 1.776044 1.778075 22 C 3.479297 2.810577 2.519697 2.757444 2.788367 23 H 4.295470 3.790082 2.722859 2.502833 3.074200 24 H 3.837732 3.232618 3.480454 3.742708 3.816279 25 H 3.791861 2.621318 2.815060 3.166110 2.639195 26 O 2.597870 3.328513 2.429641 2.707607 3.390054 27 H 3.483397 4.073057 2.598933 2.460093 3.603703 21 22 23 24 25 21 H 0.000000 22 C 3.476842 0.000000 23 H 3.732307 1.097257 0.000000 24 H 4.327561 1.094000 1.770152 0.000000 25 H 3.818939 1.096018 1.770374 1.777001 0.000000 26 O 2.674531 2.436589 2.740037 2.668241 3.393303 27 H 2.960318 2.565487 2.454913 2.871471 3.590237 26 27 26 O 0.000000 27 H 0.972044 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.218724 -0.017828 0.000629 2 6 0 -0.753503 -0.224247 0.436967 3 6 0 0.283553 0.474654 -0.448232 4 6 0 1.748071 0.400097 0.008749 5 6 0 1.980489 0.890187 1.435850 6 1 0 3.042580 0.846647 1.693780 7 1 0 1.653083 1.934857 1.509682 8 1 0 1.422138 0.304433 2.169557 9 6 0 2.660485 1.119587 -0.983278 10 1 0 3.712182 1.014275 -0.702123 11 1 0 2.526515 0.735255 -1.998685 12 1 0 2.411953 2.188074 -0.985345 13 17 0 2.271679 -1.417383 -0.027840 14 1 0 0.233147 0.088251 -1.472151 15 1 0 0.036703 1.542984 -0.507431 16 1 0 -0.671770 0.146224 1.465803 17 1 0 -0.551550 -1.301081 0.470714 18 6 0 -3.153769 -0.694401 1.014486 19 1 0 -4.203233 -0.510892 0.751848 20 1 0 -3.000103 -1.779273 1.037627 21 1 0 -2.978608 -0.297614 2.020367 22 6 0 -2.496636 -0.549409 -1.413688 23 1 0 -3.557373 -0.423581 -1.664641 24 1 0 -1.909986 -0.010215 -2.163320 25 1 0 -2.261399 -1.617098 -1.490883 26 8 0 -2.434002 1.409104 0.034509 27 1 0 -3.350599 1.569585 -0.246497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8246374 0.5441803 0.5161361 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 668.6572388925 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.61D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002615 -0.000170 0.000071 Ang= 0.30 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Inv3: Mode=1 IEnd= 9505200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1373 436. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1779 1777. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -850.531073448 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000077252 -0.000245586 0.000141807 2 6 -0.000646687 0.000298719 -0.000411925 3 6 0.000796595 -0.000024583 -0.000134565 4 6 -0.000028567 0.000018796 0.000055191 5 6 -0.000076200 0.000289084 0.000195217 6 1 0.000015215 -0.000031933 0.000013038 7 1 0.000042654 -0.000054649 -0.000020688 8 1 0.000050230 -0.000001643 0.000097073 9 6 0.000165181 0.000069595 0.000029569 10 1 -0.000000652 -0.000024505 0.000059926 11 1 -0.000012181 -0.000029287 -0.000006605 12 1 -0.000080936 -0.000016515 -0.000027365 13 17 -0.000058579 -0.000202770 0.000183510 14 1 -0.000086301 -0.000068362 -0.000047377 15 1 -0.000295493 -0.000043710 0.000023409 16 1 0.000166735 -0.000021346 -0.000086617 17 1 0.000163002 0.000042715 -0.000153911 18 6 -0.000165161 0.000105501 -0.000201354 19 1 0.000010902 0.000004754 0.000042216 20 1 0.000020369 -0.000036808 0.000082463 21 1 -0.000014880 -0.000011790 -0.000021418 22 6 0.000205841 -0.000150509 -0.000156987 23 1 0.000000551 0.000055260 0.000012114 24 1 0.000043153 0.000004431 0.000124662 25 1 -0.000065119 0.000076365 0.000038418 26 8 0.000022329 0.000171911 -0.000469822 27 1 -0.000094749 -0.000173137 0.000640021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796595 RMS 0.000185744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645317 RMS 0.000141138 Search for a local minimum. Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.09D-05 DEPred=-2.87D-05 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 1.2111D+00 2.2673D-01 Trust test= 7.28D-01 RLast= 7.56D-02 DXMaxT set to 7.20D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00249 0.00347 0.00373 0.02489 0.03083 Eigenvalues --- 0.03490 0.04429 0.04547 0.04727 0.05301 Eigenvalues --- 0.05361 0.05382 0.05426 0.05527 0.05533 Eigenvalues --- 0.05675 0.05682 0.06394 0.06599 0.07040 Eigenvalues --- 0.07576 0.08640 0.08953 0.11551 0.12672 Eigenvalues --- 0.12698 0.15254 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16046 0.16151 0.16414 0.16605 Eigenvalues --- 0.17874 0.18545 0.18860 0.23198 0.25100 Eigenvalues --- 0.28130 0.28519 0.28520 0.28535 0.28647 Eigenvalues --- 0.29410 0.32583 0.34150 0.34614 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34840 0.34934 0.35124 0.36984 0.51514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.00673528D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51075 0.57504 -0.08579 Iteration 1 RMS(Cart)= 0.00953955 RMS(Int)= 0.00002224 Iteration 2 RMS(Cart)= 0.00004376 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91525 -0.00022 -0.00082 0.00072 -0.00010 2.91515 R2 2.90303 0.00017 -0.00003 0.00039 0.00036 2.90339 R3 2.90312 0.00009 -0.00090 0.00139 0.00050 2.90362 R4 2.72778 -0.00008 -0.00173 0.00228 0.00055 2.72833 R5 2.89537 0.00055 -0.00137 0.00308 0.00172 2.89709 R6 2.07219 -0.00013 0.00038 -0.00077 -0.00040 2.07179 R7 2.07138 -0.00017 0.00020 -0.00059 -0.00038 2.07100 R8 2.90256 0.00059 0.00032 0.00078 0.00110 2.90366 R9 2.07032 0.00003 0.00048 -0.00061 -0.00014 2.07018 R10 2.07506 -0.00020 0.00017 -0.00057 -0.00040 2.07466 R11 2.88505 0.00025 -0.00037 0.00090 0.00053 2.88558 R12 2.88719 0.00008 -0.00038 0.00049 0.00011 2.88730 R13 3.57490 0.00026 -0.00272 0.00552 0.00280 3.57770 R14 2.06704 0.00001 0.00009 -0.00011 -0.00002 2.06702 R15 2.07352 -0.00002 0.00017 -0.00025 -0.00007 2.07345 R16 2.06421 -0.00007 -0.00001 -0.00015 -0.00016 2.06405 R17 2.06682 0.00006 0.00014 -0.00009 0.00005 2.06687 R18 2.06725 0.00002 0.00001 0.00000 0.00001 2.06727 R19 2.07305 -0.00004 0.00017 -0.00028 -0.00012 2.07294 R20 2.07356 -0.00004 0.00022 -0.00037 -0.00015 2.07342 R21 2.07104 0.00004 0.00025 -0.00027 -0.00001 2.07102 R22 2.07002 -0.00001 0.00009 -0.00015 -0.00006 2.06996 R23 2.07352 -0.00001 0.00025 -0.00035 -0.00010 2.07341 R24 2.06736 0.00007 0.00033 -0.00032 0.00001 2.06737 R25 2.07117 -0.00003 0.00021 -0.00034 -0.00013 2.07105 R26 1.83690 -0.00065 0.00025 -0.00124 -0.00099 1.83590 A1 1.90976 0.00012 0.00056 -0.00007 0.00049 1.91025 A2 1.96699 -0.00013 -0.00116 0.00079 -0.00037 1.96662 A3 1.84137 -0.00003 -0.00101 0.00125 0.00024 1.84161 A4 1.92312 0.00005 0.00080 -0.00073 0.00006 1.92318 A5 1.90615 -0.00005 0.00060 -0.00082 -0.00022 1.90593 A6 1.91419 0.00003 0.00019 -0.00039 -0.00020 1.91398 A7 2.00251 -0.00021 -0.00026 -0.00063 -0.00088 2.00162 A8 1.86603 0.00011 0.00138 -0.00089 0.00049 1.86652 A9 1.89141 -0.00003 -0.00112 0.00041 -0.00071 1.89070 A10 1.91506 0.00008 0.00150 -0.00105 0.00045 1.91551 A11 1.91899 0.00003 -0.00009 -0.00080 -0.00089 1.91810 A12 1.86428 0.00005 -0.00152 0.00329 0.00177 1.86604 A13 2.03906 0.00063 0.00133 0.00014 0.00148 2.04054 A14 1.92617 -0.00025 -0.00021 -0.00089 -0.00110 1.92507 A15 1.89947 -0.00029 0.00063 -0.00206 -0.00143 1.89804 A16 1.88054 -0.00019 -0.00019 -0.00016 -0.00035 1.88018 A17 1.85210 -0.00009 0.00012 0.00007 0.00019 1.85229 A18 1.85711 0.00016 -0.00201 0.00331 0.00130 1.85841 A19 1.99071 0.00032 -0.00011 0.00184 0.00172 1.99243 A20 1.93197 -0.00017 -0.00061 0.00021 -0.00040 1.93157 A21 1.88051 0.00003 0.00128 -0.00125 0.00004 1.88055 A22 1.94427 -0.00017 -0.00081 0.00024 -0.00058 1.94369 A23 1.85913 -0.00004 0.00058 -0.00086 -0.00028 1.85885 A24 1.84895 0.00003 -0.00017 -0.00048 -0.00065 1.84830 A25 1.93420 -0.00006 0.00026 -0.00063 -0.00038 1.93383 A26 1.89980 -0.00009 0.00066 -0.00126 -0.00060 1.89919 A27 1.95834 0.00008 0.00020 0.00012 0.00032 1.95865 A28 1.88784 0.00005 -0.00039 0.00061 0.00022 1.88806 A29 1.89293 -0.00003 -0.00051 0.00057 0.00006 1.89299 A30 1.88896 0.00004 -0.00024 0.00065 0.00041 1.88937 A31 1.94120 0.00002 0.00032 -0.00030 0.00002 1.94122 A32 1.94347 -0.00002 -0.00008 0.00001 -0.00007 1.94339 A33 1.90139 -0.00010 0.00048 -0.00114 -0.00066 1.90073 A34 1.89921 0.00000 -0.00031 0.00050 0.00019 1.89940 A35 1.88822 0.00005 -0.00022 0.00054 0.00031 1.88853 A36 1.88883 0.00005 -0.00020 0.00044 0.00024 1.88906 A37 1.92892 -0.00000 0.00024 -0.00028 -0.00004 1.92889 A38 1.94395 -0.00011 0.00121 -0.00211 -0.00090 1.94305 A39 1.92748 0.00005 0.00008 0.00008 0.00015 1.92763 A40 1.88043 0.00006 -0.00079 0.00131 0.00053 1.88095 A41 1.88825 -0.00001 -0.00041 0.00059 0.00018 1.88843 A42 1.89310 0.00001 -0.00040 0.00053 0.00013 1.89323 A43 1.92384 -0.00002 0.00063 -0.00078 -0.00015 1.92369 A44 1.94258 -0.00006 -0.00033 0.00010 -0.00023 1.94235 A45 1.94238 -0.00013 0.00103 -0.00203 -0.00100 1.94138 A46 1.88090 0.00007 -0.00015 0.00072 0.00057 1.88147 A47 1.87873 0.00008 -0.00063 0.00125 0.00062 1.87934 A48 1.89312 0.00007 -0.00061 0.00089 0.00028 1.89339 A49 1.87240 -0.00033 -0.00028 -0.00062 -0.00091 1.87149 D1 -3.08179 -0.00008 -0.01101 0.00004 -0.01098 -3.09277 D2 -0.95415 -0.00003 -0.00825 -0.00236 -0.01061 -0.96476 D3 1.04964 0.00006 -0.00986 0.00121 -0.00865 1.04099 D4 1.05527 -0.00014 -0.01164 0.00048 -0.01116 1.04411 D5 -3.10027 -0.00010 -0.00888 -0.00191 -0.01079 -3.11106 D6 -1.09648 -0.00001 -0.01049 0.00165 -0.00883 -1.10532 D7 -1.03309 -0.00009 -0.01058 -0.00028 -0.01086 -1.04394 D8 1.09455 -0.00005 -0.00782 -0.00267 -0.01049 1.08407 D9 3.09834 0.00005 -0.00943 0.00089 -0.00853 3.08981 D10 3.08644 0.00003 0.00189 0.00025 0.00214 3.08858 D11 -1.10705 0.00004 0.00185 0.00033 0.00219 -1.10487 D12 0.99765 0.00002 0.00220 -0.00036 0.00185 0.99949 D13 -1.02479 -0.00002 0.00135 0.00070 0.00205 -1.02273 D14 1.06490 -0.00001 0.00131 0.00079 0.00210 1.06700 D15 -3.11358 -0.00003 0.00167 0.00010 0.00176 -3.11182 D16 1.07889 0.00003 0.00246 -0.00076 0.00170 1.08059 D17 -3.11461 0.00003 0.00242 -0.00067 0.00175 -3.11286 D18 -1.00991 0.00001 0.00277 -0.00136 0.00141 -1.00850 D19 3.09700 0.00008 0.00556 0.00077 0.00633 3.10333 D20 -1.10015 0.00012 0.00557 0.00123 0.00679 -1.09336 D21 1.01381 0.00008 0.00527 0.00102 0.00630 1.02011 D22 0.95836 -0.00002 0.00506 0.00084 0.00591 0.96427 D23 3.04439 0.00002 0.00508 0.00130 0.00637 3.05076 D24 -1.12483 -0.00003 0.00478 0.00109 0.00587 -1.11895 D25 -1.14048 -0.00001 0.00371 0.00256 0.00627 -1.13421 D26 0.94556 0.00003 0.00372 0.00301 0.00673 0.95229 D27 3.05952 -0.00002 0.00342 0.00281 0.00624 3.06576 D28 3.13107 -0.00009 0.00211 -0.00402 -0.00191 3.12916 D29 -1.10098 0.00001 0.00252 -0.00383 -0.00131 -1.10229 D30 1.00815 0.00006 0.00399 -0.00549 -0.00150 1.00666 D31 3.05436 0.00013 0.00701 0.00157 0.00857 3.06293 D32 -1.07319 0.00015 0.00761 0.00069 0.00830 -1.06489 D33 0.95860 0.00004 0.00543 0.00299 0.00842 0.96702 D34 0.95360 0.00008 0.00427 0.00393 0.00820 0.96180 D35 3.10923 0.00010 0.00487 0.00306 0.00793 3.11716 D36 -1.14216 -0.00001 0.00269 0.00536 0.00805 -1.13411 D37 -1.09190 -0.00004 0.00528 0.00103 0.00630 -1.08560 D38 1.06372 -0.00002 0.00589 0.00015 0.00604 1.06976 D39 3.09552 -0.00013 0.00371 0.00245 0.00616 3.10167 D40 -0.94908 -0.00010 -0.00140 -0.00256 -0.00396 -0.95304 D41 3.12508 0.00001 0.00033 -0.00454 -0.00421 3.12086 D42 1.11082 0.00005 0.00013 -0.00337 -0.00325 1.10758 D43 -3.12792 -0.00008 -0.00195 -0.00133 -0.00328 -3.13120 D44 0.94623 0.00004 -0.00022 -0.00331 -0.00354 0.94270 D45 -1.06802 0.00007 -0.00043 -0.00214 -0.00257 -1.07059 D46 1.17171 -0.00014 0.00038 -0.00508 -0.00470 1.16701 D47 -1.03732 -0.00002 0.00211 -0.00706 -0.00495 -1.04228 D48 -3.05158 0.00002 0.00191 -0.00589 -0.00399 -3.05556 D49 -3.10737 0.00011 0.00297 0.00013 0.00310 -3.10427 D50 -1.03332 0.00009 0.00305 -0.00028 0.00278 -1.03054 D51 1.05691 0.00013 0.00331 -0.00023 0.00308 1.05999 D52 -0.90477 0.00000 0.00134 0.00213 0.00347 -0.90130 D53 1.16929 -0.00002 0.00142 0.00171 0.00314 1.17243 D54 -3.02367 0.00002 0.00168 0.00176 0.00344 -3.02023 D55 1.10370 -0.00007 0.00105 0.00119 0.00224 1.10594 D56 -3.10543 -0.00010 0.00114 0.00077 0.00191 -3.10352 D57 -1.01520 -0.00006 0.00140 0.00082 0.00222 -1.01299 D58 -3.07473 0.00007 0.00259 -0.00284 -0.00025 -3.07498 D59 -0.95319 0.00007 0.00236 -0.00241 -0.00005 -0.95324 D60 1.12870 0.00006 0.00237 -0.00260 -0.00023 1.12847 D61 0.97389 -0.00009 0.00389 -0.00565 -0.00177 0.97212 D62 3.09543 -0.00009 0.00366 -0.00522 -0.00157 3.09386 D63 -1.10587 -0.00010 0.00366 -0.00541 -0.00174 -1.10761 D64 -1.04086 0.00003 0.00371 -0.00448 -0.00077 -1.04163 D65 1.08068 0.00003 0.00348 -0.00405 -0.00057 1.08011 D66 -3.12062 0.00002 0.00349 -0.00423 -0.00075 -3.12137 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031675 0.001800 NO RMS Displacement 0.009534 0.001200 NO Predicted change in Energy=-9.942698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007466 -0.051570 -0.061652 2 6 0 0.011665 -0.038481 1.480918 3 6 0 1.406372 -0.038899 2.117395 4 6 0 1.472541 0.081494 3.647794 5 6 0 0.735541 1.294145 4.211701 6 1 0 0.849373 1.347151 5.298288 7 1 0 1.167744 2.204373 3.777441 8 1 0 -0.330848 1.275739 3.976158 9 6 0 2.921611 0.036952 4.130158 10 1 0 2.976046 0.054260 5.222404 11 1 0 3.435516 -0.857157 3.765194 12 1 0 3.451070 0.917797 3.746636 13 17 0 0.633655 -1.447854 4.383805 14 1 0 1.955056 -0.942431 1.829859 15 1 0 1.976022 0.811178 1.719685 16 1 0 -0.538343 0.856631 1.794346 17 1 0 -0.559963 -0.904098 1.834470 18 6 0 -1.440623 0.020869 -0.569925 19 1 0 -1.461620 0.067052 -1.665956 20 1 0 -2.015956 -0.859315 -0.261144 21 1 0 -1.938627 0.915282 -0.180229 22 6 0 0.713368 -1.285127 -0.645566 23 1 0 0.652900 -1.273528 -1.741039 24 1 0 1.771713 -1.305043 -0.369230 25 1 0 0.245543 -2.212602 -0.296224 26 8 0 0.710920 1.144659 -0.459965 27 1 0 0.732937 1.155619 -1.431171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542631 0.000000 3 C 2.589468 1.533072 0.000000 4 C 3.990507 2.616086 1.536553 0.000000 5 C 4.539007 3.123630 2.571602 1.526985 0.000000 6 H 5.603052 4.146570 3.514180 2.171257 1.093819 7 H 4.601539 3.411881 2.800887 2.148564 1.097222 8 H 4.263815 2.840901 2.863775 2.187751 1.092247 9 C 5.106011 3.935981 2.520499 1.527895 2.523110 10 H 6.061759 4.774398 3.480465 2.177307 2.752944 11 H 5.200505 4.196535 2.739016 2.179018 3.480996 12 H 5.225049 4.228174 2.783969 2.150290 2.780651 13 Cl 4.701469 3.286329 2.778284 1.893237 2.749284 14 H 2.857368 2.171555 1.095491 2.141525 3.487501 15 H 2.791543 2.153515 1.097864 2.122154 2.825277 16 H 2.137163 1.096345 2.165238 2.842492 2.767274 17 H 2.155008 1.095925 2.166815 2.896655 3.487382 18 C 1.536408 2.513686 3.915436 5.126339 5.405633 19 H 2.178549 3.476280 4.748721 6.070045 6.393757 20 H 2.187804 2.796389 4.247688 5.323019 5.675779 21 H 2.176268 2.733626 4.168760 5.194712 5.155944 22 C 1.536527 2.562898 3.109227 4.569128 5.499652 23 H 2.174881 3.509634 4.120624 5.616709 6.483432 24 H 2.185946 2.850437 2.814231 4.260102 5.367900 25 H 2.186724 2.817753 3.449358 4.724794 5.732256 26 O 1.443768 2.378193 2.920146 4.310925 4.674122 27 H 1.964484 3.228989 3.804302 5.243725 5.644573 6 7 8 9 10 6 H 0.000000 7 H 1.774589 0.000000 8 H 1.773710 1.774155 0.000000 9 C 2.715754 2.810368 3.483791 0.000000 10 H 2.489993 3.159250 3.739076 1.093739 0.000000 11 H 3.727934 3.809975 4.333503 1.093951 1.779116 12 H 3.059541 2.621030 3.805746 1.096951 1.774608 13 Cl 2.948706 3.740547 2.917945 2.739294 2.906268 14 H 4.300549 3.783558 3.840864 2.680447 3.680377 15 H 3.789855 2.613171 3.260235 2.702581 3.720486 16 H 3.800523 2.942756 2.231370 4.254312 4.974567 17 H 4.364904 4.052493 3.064476 4.275174 4.989981 18 C 6.437315 5.520042 4.844912 6.412497 7.284172 19 H 7.448492 6.411885 5.879883 7.266949 8.194056 20 H 6.632185 5.986009 5.035154 6.668312 7.471546 21 H 6.162272 5.193693 4.471067 6.555365 7.354170 22 C 6.502060 5.652085 5.385978 5.425105 6.430143 23 H 7.513900 6.543278 6.336629 6.429258 7.459864 24 H 6.324998 5.465863 5.473901 4.834015 5.879157 25 H 6.658455 6.079052 5.545629 5.640452 6.561217 26 O 5.763476 4.391730 4.558690 5.213770 6.213621 27 H 6.733191 5.330909 5.512284 6.080303 7.107362 11 12 13 14 15 11 H 0.000000 12 H 1.775119 0.000000 13 Cl 2.929511 3.733647 0.000000 14 H 2.438146 3.061461 2.919623 0.000000 15 H 3.016218 2.509116 3.742020 1.757192 0.000000 16 H 4.755299 4.441913 3.659170 3.074886 2.515884 17 H 4.437764 4.802506 2.866968 2.515315 3.063751 18 C 6.583382 6.585274 5.567694 4.268202 4.188122 19 H 7.371126 7.358970 6.579113 4.991338 4.881974 20 H 6.777164 7.007767 5.379811 4.488667 4.759214 21 H 6.898501 6.668516 5.747299 4.759445 4.352584 22 C 5.200774 5.624885 5.032634 2.790512 3.403411 23 H 6.183439 6.538061 6.127355 3.815305 4.251266 24 H 4.479096 4.970071 4.889470 2.236312 2.980553 25 H 5.339315 6.034859 4.757956 3.009319 4.025133 26 O 5.411345 5.025473 5.494470 3.338729 2.542158 27 H 6.193336 5.852734 6.371961 4.065674 3.404673 16 17 18 19 20 16 H 0.000000 17 H 1.761319 0.000000 18 C 2.665030 2.722544 0.000000 19 H 3.667365 3.742874 1.097205 0.000000 20 H 3.058242 2.552160 1.095937 1.771706 0.000000 21 H 2.421400 3.044646 1.095375 1.776068 1.778123 22 C 3.479523 2.813740 2.520124 2.756838 2.788961 23 H 4.295997 3.793650 2.725768 2.504793 3.079684 24 H 3.832786 3.233227 3.481008 3.744140 3.815336 25 H 3.795412 2.626953 2.811842 3.160283 2.635715 26 O 2.593364 3.328210 2.429842 2.708428 3.389881 27 H 3.479872 4.071663 2.598800 2.460931 3.603517 21 22 23 24 25 21 H 0.000000 22 C 3.477271 0.000000 23 H 3.734037 1.097202 0.000000 24 H 4.328069 1.094007 1.770479 0.000000 25 H 3.816767 1.095951 1.770675 1.777129 0.000000 26 O 2.674129 2.436866 2.737179 2.671058 3.393315 27 H 2.959708 2.564138 2.450139 2.874305 3.587558 26 27 26 O 0.000000 27 H 0.971518 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.219377 -0.017221 0.001402 2 6 0 -0.755071 -0.220230 0.442203 3 6 0 0.282847 0.479776 -0.442688 4 6 0 1.749174 0.400722 0.009671 5 6 0 1.990374 0.889717 1.435991 6 1 0 3.054000 0.845049 1.687276 7 1 0 1.664341 1.934638 1.511747 8 1 0 1.436049 0.304118 2.172742 9 6 0 2.660121 1.117237 -0.985942 10 1 0 3.712536 1.009154 -0.708442 11 1 0 2.521318 0.732878 -2.000698 12 1 0 2.414057 2.186233 -0.987138 13 17 0 2.267950 -1.419625 -0.029768 14 1 0 0.228835 0.096607 -1.467561 15 1 0 0.037463 1.548514 -0.496447 16 1 0 -0.676455 0.151723 1.470523 17 1 0 -0.551375 -1.296529 0.475955 18 6 0 -3.156089 -0.706888 1.005136 19 1 0 -4.205071 -0.527768 0.737907 20 1 0 -2.995253 -1.790848 1.020592 21 1 0 -2.988886 -0.316746 2.014927 22 6 0 -2.488124 -0.538001 -1.418977 23 1 0 -3.547017 -0.409398 -1.675999 24 1 0 -1.895555 0.006200 -2.160299 25 1 0 -2.252834 -1.605205 -1.501578 26 8 0 -2.442128 1.408552 0.046332 27 1 0 -3.357408 1.565924 -0.238874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8230485 0.5439718 0.5158449 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 668.4892392199 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.62D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001803 0.000010 0.000067 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Inv3: Mode=1 IEnd= 9515883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1772 1672. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1754 574. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -850.531081189 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001646 -0.000132412 0.000002492 2 6 -0.000093273 0.000110286 -0.000259830 3 6 0.000209155 0.000052379 0.000038666 4 6 -0.000141636 -0.000163524 0.000067861 5 6 0.000010202 0.000079858 -0.000041824 6 1 -0.000004706 -0.000027685 0.000007543 7 1 0.000021678 -0.000007594 -0.000003353 8 1 -0.000028204 -0.000004262 -0.000024875 9 6 0.000075063 0.000028432 -0.000033350 10 1 0.000005891 -0.000017000 0.000025675 11 1 0.000004785 -0.000000963 0.000003614 12 1 -0.000011416 0.000008016 -0.000014049 13 17 0.000068249 0.000062169 0.000013882 14 1 -0.000031587 0.000008214 0.000037547 15 1 -0.000054900 -0.000008175 0.000011963 16 1 0.000017145 0.000038812 0.000038153 17 1 0.000034511 0.000024410 -0.000046743 18 6 -0.000014007 0.000033515 -0.000045414 19 1 -0.000007610 0.000006978 0.000008290 20 1 -0.000034856 -0.000018346 0.000015897 21 1 -0.000009368 0.000005391 0.000004910 22 6 0.000064564 0.000051406 -0.000035523 23 1 -0.000018933 0.000009942 0.000000008 24 1 -0.000000636 -0.000025462 -0.000026090 25 1 -0.000019041 -0.000012903 0.000010734 26 8 0.000003523 -0.000017749 0.000099085 27 1 -0.000046238 -0.000083734 0.000144730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259830 RMS 0.000061183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169577 RMS 0.000044751 Search for a local minimum. Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.74D-06 DEPred=-9.94D-06 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 1.2111D+00 1.3772D-01 Trust test= 7.79D-01 RLast= 4.59D-02 DXMaxT set to 7.20D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00242 Eigenvalues --- 0.00256 0.00372 0.00401 0.02742 0.03135 Eigenvalues --- 0.03537 0.04225 0.04584 0.04743 0.05302 Eigenvalues --- 0.05362 0.05403 0.05431 0.05528 0.05540 Eigenvalues --- 0.05680 0.05688 0.06387 0.06698 0.07057 Eigenvalues --- 0.07577 0.08583 0.08930 0.11973 0.12566 Eigenvalues --- 0.12674 0.14989 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16044 0.16063 0.16147 0.16411 0.16830 Eigenvalues --- 0.17880 0.18862 0.18938 0.23776 0.25125 Eigenvalues --- 0.27405 0.28519 0.28527 0.28547 0.28658 Eigenvalues --- 0.29362 0.33382 0.34079 0.34527 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34829 Eigenvalues --- 0.34906 0.35045 0.35126 0.36368 0.49993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.48592503D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69657 0.22626 0.10767 -0.03050 Iteration 1 RMS(Cart)= 0.00329788 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91515 -0.00017 -0.00011 -0.00037 -0.00047 2.91468 R2 2.90339 0.00007 -0.00013 0.00036 0.00023 2.90362 R3 2.90362 0.00001 -0.00029 0.00034 0.00004 2.90366 R4 2.72833 -0.00017 -0.00045 0.00026 -0.00019 2.72814 R5 2.89709 0.00014 -0.00079 0.00136 0.00057 2.89766 R6 2.07179 0.00003 0.00018 -0.00015 0.00002 2.07181 R7 2.07100 -0.00005 0.00013 -0.00029 -0.00016 2.07084 R8 2.90366 0.00000 -0.00041 0.00075 0.00034 2.90400 R9 2.07018 -0.00003 0.00011 -0.00018 -0.00008 2.07010 R10 2.07466 -0.00004 0.00018 -0.00037 -0.00019 2.07448 R11 2.88558 0.00001 -0.00032 0.00052 0.00020 2.88578 R12 2.88730 0.00006 -0.00021 0.00048 0.00028 2.88758 R13 3.57770 -0.00007 -0.00060 -0.00053 -0.00113 3.57657 R14 2.06702 0.00001 0.00000 0.00002 0.00002 2.06704 R15 2.07345 0.00000 0.00007 -0.00010 -0.00003 2.07341 R16 2.06405 0.00003 0.00002 0.00005 0.00007 2.06411 R17 2.06687 0.00003 -0.00002 0.00010 0.00009 2.06695 R18 2.06727 0.00000 -0.00002 0.00003 0.00001 2.06727 R19 2.07294 0.00000 0.00008 -0.00012 -0.00004 2.07290 R20 2.07342 -0.00001 0.00007 -0.00011 -0.00004 2.07338 R21 2.07102 0.00004 0.00003 0.00005 0.00008 2.07110 R22 2.06996 0.00001 0.00003 -0.00002 0.00000 2.06996 R23 2.07341 0.00000 0.00006 -0.00007 -0.00001 2.07341 R24 2.06737 -0.00001 0.00004 -0.00005 -0.00001 2.06736 R25 2.07105 0.00002 0.00006 -0.00003 0.00003 2.07108 R26 1.83590 -0.00015 0.00047 -0.00060 -0.00013 1.83578 A1 1.91025 0.00000 -0.00004 0.00020 0.00016 1.91040 A2 1.96662 0.00011 -0.00018 0.00080 0.00062 1.96724 A3 1.84161 -0.00013 -0.00025 -0.00067 -0.00091 1.84070 A4 1.92318 -0.00005 0.00014 -0.00002 0.00013 1.92331 A5 1.90593 0.00005 0.00022 -0.00021 0.00000 1.90593 A6 1.91398 0.00001 0.00011 -0.00015 -0.00004 1.91394 A7 2.00162 0.00007 0.00015 -0.00009 0.00006 2.00168 A8 1.86652 0.00000 0.00015 -0.00007 0.00008 1.86661 A9 1.89070 -0.00004 -0.00002 -0.00005 -0.00007 1.89063 A10 1.91551 -0.00007 0.00016 -0.00065 -0.00048 1.91503 A11 1.91810 0.00001 0.00026 -0.00018 0.00008 1.91819 A12 1.86604 0.00002 -0.00078 0.00114 0.00036 1.86640 A13 2.04054 0.00001 -0.00024 0.00028 0.00005 2.04059 A14 1.92507 0.00002 0.00028 -0.00015 0.00014 1.92521 A15 1.89804 -0.00004 0.00058 -0.00121 -0.00063 1.89741 A16 1.88018 -0.00001 0.00010 -0.00001 0.00008 1.88027 A17 1.85229 -0.00000 -0.00003 -0.00008 -0.00010 1.85219 A18 1.85841 0.00002 -0.00078 0.00129 0.00051 1.85892 A19 1.99243 -0.00007 -0.00043 -0.00005 -0.00049 1.99195 A20 1.93157 -0.00001 0.00017 -0.00067 -0.00051 1.93106 A21 1.88055 0.00006 0.00006 0.00078 0.00084 1.88139 A22 1.94369 0.00005 0.00015 -0.00049 -0.00034 1.94335 A23 1.85885 0.00001 0.00005 0.00041 0.00046 1.85931 A24 1.84830 -0.00003 0.00004 0.00014 0.00019 1.84849 A25 1.93383 -0.00002 0.00017 -0.00035 -0.00019 1.93364 A26 1.89919 -0.00002 0.00030 -0.00039 -0.00009 1.89910 A27 1.95865 -0.00001 -0.00007 -0.00005 -0.00012 1.95853 A28 1.88806 0.00002 -0.00015 0.00036 0.00020 1.88827 A29 1.89299 0.00002 -0.00007 0.00009 0.00003 1.89301 A30 1.88937 0.00002 -0.00019 0.00038 0.00019 1.88955 A31 1.94122 0.00001 0.00005 -0.00004 0.00001 1.94123 A32 1.94339 0.00001 0.00000 -0.00007 -0.00007 1.94333 A33 1.90073 -0.00003 0.00027 -0.00043 -0.00015 1.90057 A34 1.89940 -0.00001 -0.00006 -0.00002 -0.00008 1.89931 A35 1.88853 0.00001 -0.00015 0.00035 0.00020 1.88873 A36 1.88906 0.00001 -0.00012 0.00023 0.00011 1.88917 A37 1.92889 0.00001 0.00003 0.00002 0.00005 1.92893 A38 1.94305 0.00002 0.00046 -0.00044 0.00002 1.94307 A39 1.92763 -0.00000 -0.00004 -0.00004 -0.00007 1.92756 A40 1.88095 -0.00001 -0.00029 0.00040 0.00011 1.88107 A41 1.88843 -0.00001 -0.00010 0.00007 -0.00003 1.88839 A42 1.89323 -0.00001 -0.00009 0.00001 -0.00008 1.89316 A43 1.92369 -0.00004 0.00018 -0.00043 -0.00025 1.92344 A44 1.94235 0.00006 -0.00006 0.00035 0.00030 1.94265 A45 1.94138 -0.00002 0.00048 -0.00072 -0.00024 1.94115 A46 1.88147 -0.00001 -0.00019 0.00029 0.00010 1.88157 A47 1.87934 0.00001 -0.00027 0.00029 0.00003 1.87937 A48 1.89339 -0.00001 -0.00019 0.00025 0.00006 1.89346 A49 1.87149 -0.00017 0.00016 -0.00084 -0.00068 1.87081 D1 -3.09277 0.00004 0.00114 0.00100 0.00214 -3.09063 D2 -0.96476 0.00000 0.00156 0.00006 0.00162 -0.96314 D3 1.04099 0.00001 0.00072 0.00133 0.00205 1.04303 D4 1.04411 0.00003 0.00111 0.00032 0.00144 1.04555 D5 -3.11106 -0.00001 0.00153 -0.00061 0.00092 -3.11014 D6 -1.10532 -0.00000 0.00069 0.00066 0.00134 -1.10397 D7 -1.04394 0.00003 0.00124 0.00049 0.00173 -1.04222 D8 1.08407 -0.00001 0.00166 -0.00045 0.00121 1.08527 D9 3.08981 0.00000 0.00082 0.00082 0.00164 3.09145 D10 3.08858 -0.00008 -0.00035 0.00010 -0.00025 3.08833 D11 -1.10487 -0.00007 -0.00039 0.00032 -0.00006 -1.10493 D12 0.99949 -0.00008 -0.00022 0.00002 -0.00020 0.99930 D13 -1.02273 0.00003 -0.00051 0.00123 0.00072 -1.02201 D14 1.06700 0.00004 -0.00054 0.00145 0.00091 1.06791 D15 -3.11182 0.00003 -0.00037 0.00115 0.00078 -3.11104 D16 1.08059 0.00004 -0.00015 0.00090 0.00075 1.08134 D17 -3.11286 0.00005 -0.00019 0.00113 0.00094 -3.11192 D18 -1.00850 0.00005 -0.00002 0.00082 0.00081 -1.00769 D19 3.10333 0.00003 -0.00101 0.00169 0.00069 3.10401 D20 -1.09336 0.00003 -0.00116 0.00200 0.00084 -1.09252 D21 1.02011 0.00005 -0.00110 0.00207 0.00096 1.02107 D22 0.96427 -0.00001 -0.00093 0.00089 -0.00004 0.96422 D23 3.05076 -0.00001 -0.00109 0.00120 0.00011 3.05088 D24 -1.11895 0.00001 -0.00103 0.00127 0.00024 -1.11872 D25 -1.13421 -0.00005 -0.00136 0.00126 -0.00010 -1.13431 D26 0.95229 -0.00005 -0.00151 0.00156 0.00005 0.95234 D27 3.06576 -0.00003 -0.00145 0.00163 0.00018 3.06594 D28 3.12916 0.00003 0.00097 -0.00144 -0.00047 3.12869 D29 -1.10229 -0.00001 0.00089 -0.00167 -0.00077 -1.10307 D30 1.00666 -0.00003 0.00127 -0.00191 -0.00064 1.00601 D31 3.06293 -0.00002 -0.00152 0.00009 -0.00143 3.06151 D32 -1.06489 -0.00001 -0.00133 0.00018 -0.00116 -1.06605 D33 0.96702 0.00000 -0.00178 0.00095 -0.00083 0.96619 D34 0.96180 -0.00002 -0.00194 0.00073 -0.00122 0.96059 D35 3.11716 -0.00001 -0.00176 0.00081 -0.00095 3.11622 D36 -1.13411 0.00000 -0.00220 0.00158 -0.00062 -1.13473 D37 -1.08560 -0.00001 -0.00124 -0.00017 -0.00142 -1.08702 D38 1.06976 -0.00001 -0.00106 -0.00009 -0.00115 1.06861 D39 3.10167 0.00001 -0.00150 0.00068 -0.00082 3.10085 D40 -0.95304 0.00003 0.00133 0.00165 0.00299 -0.95005 D41 3.12086 0.00003 0.00135 0.00292 0.00427 3.12513 D42 1.10758 0.00004 0.00118 0.00266 0.00384 1.11142 D43 -3.13120 0.00000 0.00105 0.00165 0.00270 -3.12851 D44 0.94270 0.00001 0.00107 0.00291 0.00398 0.94668 D45 -1.07059 0.00001 0.00089 0.00266 0.00355 -1.06704 D46 1.16701 -0.00001 0.00191 0.00021 0.00212 1.16913 D47 -1.04228 -0.00001 0.00193 0.00147 0.00340 -1.03888 D48 -3.05556 -0.00000 0.00175 0.00122 0.00297 -3.05259 D49 -3.10427 0.00001 -0.00060 -0.00163 -0.00223 -3.10649 D50 -1.03054 0.00002 -0.00050 -0.00165 -0.00215 -1.03269 D51 1.05999 0.00002 -0.00058 -0.00147 -0.00205 1.05794 D52 -0.90130 -0.00002 -0.00061 -0.00300 -0.00360 -0.90490 D53 1.17243 -0.00002 -0.00051 -0.00301 -0.00352 1.16891 D54 -3.02023 -0.00002 -0.00059 -0.00283 -0.00342 -3.02365 D55 1.10594 -0.00003 -0.00045 -0.00284 -0.00329 1.10265 D56 -3.10352 -0.00002 -0.00035 -0.00286 -0.00321 -3.10673 D57 -1.01299 -0.00002 -0.00044 -0.00268 -0.00311 -1.01610 D58 -3.07498 -0.00003 0.00085 -0.00074 0.00011 -3.07487 D59 -0.95324 -0.00004 0.00081 -0.00084 -0.00003 -0.95327 D60 1.12847 -0.00004 0.00084 -0.00088 -0.00004 1.12843 D61 0.97212 0.00003 0.00119 0.00024 0.00143 0.97355 D62 3.09386 0.00003 0.00115 0.00014 0.00128 3.09515 D63 -1.10761 0.00003 0.00118 0.00010 0.00128 -1.10633 D64 -1.04163 0.00001 0.00103 -0.00008 0.00095 -1.04069 D65 1.08011 0.00001 0.00099 -0.00018 0.00080 1.08091 D66 -3.12137 0.00001 0.00102 -0.00022 0.00080 -3.12057 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.010237 0.001800 NO RMS Displacement 0.003298 0.001200 NO Predicted change in Energy=-1.239241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007804 -0.052360 -0.061194 2 6 0 0.011883 -0.039974 1.481131 3 6 0 1.406777 -0.041254 2.117929 4 6 0 1.472933 0.080378 3.648409 5 6 0 0.733376 1.292263 4.210905 6 1 0 0.845204 1.345282 5.297711 7 1 0 1.165321 2.202910 3.777314 8 1 0 -0.332592 1.272377 3.973429 9 6 0 2.922636 0.040782 4.129764 10 1 0 2.977839 0.058845 5.222006 11 1 0 3.439061 -0.851949 3.764974 12 1 0 3.448843 0.923089 3.745189 13 17 0 0.639072 -1.449801 4.386861 14 1 0 1.954793 -0.945367 1.831104 15 1 0 1.976527 0.808380 1.719688 16 1 0 -0.537312 0.855494 1.795009 17 1 0 -0.560179 -0.905419 1.834144 18 6 0 -1.440082 0.024000 -0.569843 19 1 0 -1.460725 0.070976 -1.665828 20 1 0 -2.017758 -0.854909 -0.261646 21 1 0 -1.935899 0.919425 -0.179679 22 6 0 0.711306 -1.286663 -0.646485 23 1 0 0.651093 -1.273277 -1.741949 24 1 0 1.769511 -1.309532 -0.369860 25 1 0 0.241053 -2.213471 -0.298589 26 8 0 0.713986 1.142773 -0.457609 27 1 0 0.736611 1.154097 -1.428730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542380 0.000000 3 C 2.589561 1.533376 0.000000 4 C 3.990662 2.616533 1.536731 0.000000 5 C 4.537102 3.122030 2.571436 1.527092 0.000000 6 H 5.601116 4.144833 3.514094 2.171225 1.093830 7 H 4.600025 3.410778 2.801451 2.148577 1.097203 8 H 4.260162 2.837689 2.862501 2.187788 1.092282 9 C 5.105786 3.936275 2.520325 1.528041 2.523023 10 H 6.061821 4.775019 3.480452 2.177478 2.753408 11 H 5.201195 4.197713 2.738643 2.179101 3.480981 12 H 5.223103 4.226836 2.783517 2.150291 2.779738 13 Cl 4.704948 3.290022 2.778746 1.892639 2.749321 14 H 2.858150 2.171892 1.095450 2.141715 3.487449 15 H 2.790749 2.153239 1.097765 2.122159 2.825903 16 H 2.137017 1.096357 2.165160 2.842003 2.764411 17 H 2.154675 1.095841 2.167079 2.897741 3.485984 18 C 1.536531 2.513720 3.915735 5.126644 5.402588 19 H 2.178678 3.476238 4.748892 6.070218 6.390744 20 H 2.187960 2.796575 4.248747 5.324305 5.672988 21 H 2.176324 2.733605 4.168380 5.194074 5.151822 22 C 1.536550 2.563235 3.110741 4.571105 5.499598 23 H 2.174717 3.509682 4.121601 5.618164 6.482687 24 H 2.186176 2.850825 2.815884 4.262194 5.369015 25 H 2.186587 2.818512 3.452101 4.728432 5.733070 26 O 1.443669 2.377090 2.918095 4.308605 4.670947 27 H 1.963887 3.227744 3.802207 5.241411 5.641328 6 7 8 9 10 6 H 0.000000 7 H 1.774713 0.000000 8 H 1.773765 1.774288 0.000000 9 C 2.716899 2.808411 3.483931 0.000000 10 H 2.491743 3.157431 3.740396 1.093785 0.000000 11 H 3.728968 3.808177 4.333773 1.093955 1.779105 12 H 3.060639 2.617909 3.804386 1.096931 1.774754 13 Cl 2.946969 3.740425 2.919813 2.739088 2.905737 14 H 4.300654 3.784527 3.839280 2.681986 3.681477 15 H 3.790832 2.614688 3.259858 2.700518 3.718960 16 H 3.797389 2.940072 2.227378 4.252773 4.973454 17 H 4.363148 4.051539 3.061231 4.277286 4.992493 18 C 6.434011 5.516660 4.840072 6.412479 7.284555 19 H 7.445269 6.408514 5.875139 7.266612 8.194098 20 H 6.629015 5.982929 5.030009 6.670400 7.474046 21 H 6.157735 5.188709 4.465812 6.553524 7.352797 22 C 6.502194 5.652720 5.383495 5.428135 6.433253 23 H 7.513411 6.542978 6.333524 6.431459 7.462235 24 H 6.326432 5.468212 5.472591 4.837320 5.882302 25 H 6.659452 6.080434 5.543495 5.646491 6.567372 26 O 5.760377 4.388869 4.554802 5.209272 6.209505 27 H 6.730034 5.327917 5.508222 6.075774 7.103166 11 12 13 14 15 11 H 0.000000 12 H 1.775176 0.000000 13 Cl 2.929865 3.733252 0.000000 14 H 2.439596 3.063827 2.918470 0.000000 15 H 3.013120 2.506697 3.741922 1.757417 0.000000 16 H 4.754752 4.438153 3.662780 3.074897 2.515408 17 H 4.441271 4.802895 2.872441 2.515292 3.063509 18 C 6.585132 6.582511 5.573498 4.269589 4.186934 19 H 7.372469 7.355886 6.584599 4.992719 4.880592 20 H 6.781633 7.007120 5.387138 4.490985 4.758836 21 H 6.898424 6.663337 5.752999 4.760062 4.350518 22 C 5.204863 5.627070 5.036507 2.793061 3.404227 23 H 6.186799 6.539121 6.131363 3.817573 4.251234 24 H 4.482592 4.973770 4.891213 2.238569 2.982384 25 H 5.347293 6.039873 4.763932 3.013401 4.027020 26 O 5.406955 5.019085 5.495084 3.337385 2.538986 27 H 6.188863 5.846281 6.372668 4.064264 3.401389 16 17 18 19 20 16 H 0.000000 17 H 1.761497 0.000000 18 C 2.664376 2.723453 0.000000 19 H 3.666818 3.743545 1.097186 0.000000 20 H 3.057291 2.553316 1.095981 1.771800 0.000000 21 H 2.420646 3.046005 1.095376 1.776033 1.778111 22 C 3.479767 2.813457 2.520353 2.756802 2.789678 23 H 4.295817 3.793539 2.725761 2.504513 3.080437 24 H 3.833462 3.232398 3.481348 3.744296 3.815992 25 H 3.795728 2.627075 2.811773 3.159760 2.636149 26 O 2.592791 3.327270 2.429868 2.708857 3.389920 27 H 3.479158 4.070580 2.598615 2.461229 3.603434 21 22 23 24 25 21 H 0.000000 22 C 3.477417 0.000000 23 H 3.733786 1.097199 0.000000 24 H 4.328335 1.094002 1.770536 0.000000 25 H 3.816844 1.095967 1.770702 1.777180 0.000000 26 O 2.673766 2.436768 2.736929 2.671261 3.393130 27 H 2.959309 2.563173 2.448992 2.873597 3.586546 26 27 26 O 0.000000 27 H 0.971450 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.219857 -0.017882 0.001214 2 6 0 -0.755906 -0.220065 0.442697 3 6 0 0.282652 0.476627 -0.444580 4 6 0 1.748853 0.400031 0.009215 5 6 0 1.987502 0.891557 1.435208 6 1 0 3.050637 0.846568 1.688555 7 1 0 1.661925 1.936792 1.508278 8 1 0 1.431359 0.307500 2.171864 9 6 0 2.659042 1.118048 -0.986233 10 1 0 3.711572 1.011922 -0.708236 11 1 0 2.521442 0.733080 -2.000927 12 1 0 2.410834 2.186528 -0.987761 13 17 0 2.271657 -1.418586 -0.028098 14 1 0 0.229469 0.089354 -1.467908 15 1 0 0.036782 1.544951 -0.502185 16 1 0 -0.676960 0.155742 1.469602 17 1 0 -0.552823 -1.296274 0.480102 18 6 0 -3.157342 -0.701146 1.008786 19 1 0 -4.206140 -0.522065 0.740889 20 1 0 -2.997808 -1.785247 1.029991 21 1 0 -2.989396 -0.305898 2.016467 22 6 0 -2.490162 -0.544814 -1.416624 23 1 0 -3.548990 -0.415459 -1.673520 24 1 0 -1.897006 -0.005390 -2.160956 25 1 0 -2.256955 -1.612880 -1.494035 26 8 0 -2.439985 1.408392 0.039505 27 1 0 -3.354936 1.565466 -0.246691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8236456 0.5437091 0.5156644 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 668.4613555600 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.62D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001308 0.000041 -0.000137 Ang= 0.15 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. Inv3: Mode=1 IEnd= 9537267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1585 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1756 574. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -850.531082360 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000024660 -0.000034208 0.000021868 2 6 0.000010242 -0.000001820 -0.000058619 3 6 0.000011164 0.000020589 0.000051056 4 6 -0.000021742 0.000027008 -0.000033913 5 6 -0.000000743 -0.000022112 0.000002059 6 1 0.000005955 0.000004400 -0.000001535 7 1 0.000000758 -0.000000389 -0.000006211 8 1 -0.000005313 0.000002996 0.000011970 9 6 0.000016167 -0.000008751 -0.000003639 10 1 0.000007079 -0.000005967 -0.000000456 11 1 0.000009914 -0.000003386 0.000002356 12 1 0.000006726 -0.000000138 -0.000000378 13 17 -0.000010001 0.000033399 -0.000045551 14 1 0.000004598 0.000008023 0.000006974 15 1 0.000003333 -0.000002060 0.000000155 16 1 -0.000000740 -0.000005497 0.000002357 17 1 -0.000023751 -0.000014834 0.000027384 18 6 0.000017332 -0.000002471 0.000001702 19 1 -0.000006989 -0.000000161 -0.000001968 20 1 -0.000016487 -0.000003984 -0.000000566 21 1 -0.000001640 0.000003487 0.000005622 22 6 -0.000010684 0.000041869 0.000013626 23 1 -0.000009824 -0.000005644 -0.000002410 24 1 -0.000001975 -0.000008462 -0.000006220 25 1 -0.000001426 -0.000017039 -0.000002511 26 8 -0.000006398 -0.000000951 -0.000048794 27 1 -0.000000213 -0.000003898 0.000065642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065642 RMS 0.000018503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066153 RMS 0.000014278 Search for a local minimum. Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.17D-06 DEPred=-1.24D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.2111D+00 4.6525D-02 Trust test= 9.45D-01 RLast= 1.55D-02 DXMaxT set to 7.20D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00237 0.00237 0.00240 0.00245 Eigenvalues --- 0.00321 0.00370 0.00428 0.02811 0.03332 Eigenvalues --- 0.03546 0.04173 0.04600 0.04739 0.05311 Eigenvalues --- 0.05365 0.05401 0.05424 0.05528 0.05531 Eigenvalues --- 0.05680 0.05691 0.06446 0.06612 0.07058 Eigenvalues --- 0.07744 0.08554 0.08981 0.12297 0.12655 Eigenvalues --- 0.12939 0.14884 0.15983 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16042 0.16047 0.16142 0.16422 0.16642 Eigenvalues --- 0.17563 0.18825 0.19536 0.23679 0.25181 Eigenvalues --- 0.26404 0.28516 0.28523 0.28578 0.28670 Eigenvalues --- 0.29542 0.33380 0.34158 0.34572 0.34793 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34829 Eigenvalues --- 0.34882 0.35093 0.35370 0.36973 0.47916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.64543210D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61869 0.38156 0.01855 -0.05850 0.03969 Iteration 1 RMS(Cart)= 0.00115458 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91468 -0.00004 0.00023 -0.00042 -0.00019 2.91448 R2 2.90362 0.00000 -0.00006 0.00010 0.00004 2.90367 R3 2.90366 -0.00002 0.00002 -0.00008 -0.00006 2.90360 R4 2.72814 -0.00001 0.00016 -0.00019 -0.00003 2.72811 R5 2.89766 0.00001 -0.00006 0.00014 0.00008 2.89774 R6 2.07181 -0.00000 -0.00001 0.00001 -0.00000 2.07181 R7 2.07084 0.00003 0.00008 -0.00004 0.00004 2.07088 R8 2.90400 -0.00007 0.00014 -0.00031 -0.00017 2.90383 R9 2.07010 -0.00001 0.00003 -0.00006 -0.00002 2.07008 R10 2.07448 -0.00000 -0.00001 -0.00002 -0.00003 2.07445 R11 2.88578 -0.00001 0.00015 -0.00019 -0.00003 2.88575 R12 2.88758 0.00003 0.00016 -0.00006 0.00009 2.88767 R13 3.57657 -0.00004 -0.00092 0.00082 -0.00010 3.57647 R14 2.06704 -0.00000 0.00003 -0.00003 -0.00000 2.06704 R15 2.07341 0.00000 -0.00003 0.00003 -0.00000 2.07341 R16 2.06411 0.00000 0.00004 -0.00002 0.00002 2.06413 R17 2.06695 0.00000 0.00001 -0.00000 0.00001 2.06697 R18 2.06727 0.00001 0.00004 -0.00003 0.00001 2.06728 R19 2.07290 0.00000 -0.00003 0.00004 0.00000 2.07290 R20 2.07338 0.00000 0.00002 -0.00002 -0.00000 2.07338 R21 2.07110 0.00001 -0.00002 0.00005 0.00004 2.07114 R22 2.06996 0.00000 0.00001 -0.00000 0.00001 2.06997 R23 2.07341 0.00000 0.00002 -0.00001 0.00000 2.07341 R24 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 R25 2.07108 0.00001 -0.00000 0.00003 0.00003 2.07111 R26 1.83578 -0.00007 -0.00024 0.00017 -0.00007 1.83570 A1 1.91040 -0.00001 -0.00012 0.00013 0.00001 1.91041 A2 1.96724 0.00002 0.00004 0.00015 0.00019 1.96743 A3 1.84070 -0.00002 0.00042 -0.00066 -0.00024 1.84046 A4 1.92331 -0.00001 -0.00016 0.00018 0.00002 1.92333 A5 1.90593 0.00001 -0.00014 0.00012 -0.00002 1.90591 A6 1.91394 0.00000 -0.00002 0.00004 0.00002 1.91396 A7 2.00168 0.00001 0.00015 -0.00016 -0.00001 2.00168 A8 1.86661 -0.00000 -0.00026 0.00029 0.00003 1.86664 A9 1.89063 0.00000 0.00021 -0.00010 0.00011 1.89073 A10 1.91503 -0.00001 -0.00001 -0.00012 -0.00014 1.91489 A11 1.91819 -0.00000 -0.00003 0.00008 0.00004 1.91823 A12 1.86640 -0.00000 -0.00007 0.00003 -0.00004 1.86636 A13 2.04059 -0.00003 -0.00007 -0.00008 -0.00015 2.04043 A14 1.92521 0.00000 -0.00001 -0.00006 -0.00007 1.92513 A15 1.89741 0.00002 0.00012 0.00002 0.00014 1.89754 A16 1.88027 -0.00000 -0.00007 -0.00004 -0.00011 1.88016 A17 1.85219 0.00001 0.00001 0.00016 0.00016 1.85235 A18 1.85892 -0.00001 0.00003 0.00004 0.00007 1.85898 A19 1.99195 0.00003 -0.00004 0.00013 0.00009 1.99204 A20 1.93106 -0.00001 -0.00009 0.00007 -0.00001 1.93105 A21 1.88139 -0.00003 -0.00009 -0.00014 -0.00023 1.88117 A22 1.94335 -0.00000 -0.00005 0.00016 0.00012 1.94347 A23 1.85931 -0.00001 0.00007 -0.00012 -0.00005 1.85925 A24 1.84849 0.00002 0.00021 -0.00015 0.00006 1.84855 A25 1.93364 -0.00000 0.00004 -0.00008 -0.00005 1.93359 A26 1.89910 -0.00001 -0.00002 -0.00002 -0.00004 1.89906 A27 1.95853 0.00001 0.00005 -0.00002 0.00003 1.95856 A28 1.88827 0.00000 -0.00001 0.00004 0.00003 1.88829 A29 1.89301 -0.00001 -0.00006 0.00005 -0.00001 1.89301 A30 1.88955 -0.00000 0.00000 0.00004 0.00004 1.88960 A31 1.94123 0.00000 -0.00002 0.00004 0.00002 1.94125 A32 1.94333 0.00001 0.00005 -0.00003 0.00002 1.94334 A33 1.90057 0.00001 0.00004 -0.00004 0.00000 1.90057 A34 1.89931 -0.00001 -0.00006 -0.00001 -0.00006 1.89925 A35 1.88873 -0.00000 -0.00002 0.00005 0.00003 1.88876 A36 1.88917 -0.00001 0.00000 -0.00000 -0.00000 1.88917 A37 1.92893 0.00001 0.00001 0.00002 0.00003 1.92896 A38 1.94307 0.00002 -0.00005 0.00015 0.00010 1.94317 A39 1.92756 -0.00001 0.00003 -0.00010 -0.00007 1.92749 A40 1.88107 -0.00001 -0.00001 0.00000 -0.00000 1.88106 A41 1.88839 -0.00000 -0.00000 -0.00002 -0.00002 1.88838 A42 1.89316 -0.00001 0.00002 -0.00006 -0.00004 1.89311 A43 1.92344 -0.00001 -0.00001 -0.00007 -0.00008 1.92337 A44 1.94265 0.00001 0.00006 0.00003 0.00009 1.94274 A45 1.94115 0.00001 0.00001 0.00001 0.00002 1.94117 A46 1.88157 -0.00000 -0.00004 0.00007 0.00003 1.88159 A47 1.87937 -0.00001 -0.00003 -0.00003 -0.00006 1.87931 A48 1.89346 -0.00001 0.00001 -0.00002 -0.00000 1.89345 A49 1.87081 0.00000 0.00041 -0.00048 -0.00006 1.87075 D1 -3.09063 0.00001 0.00057 0.00064 0.00121 -3.08942 D2 -0.96314 0.00000 0.00046 0.00060 0.00106 -0.96208 D3 1.04303 0.00000 0.00035 0.00073 0.00108 1.04411 D4 1.04555 0.00001 0.00083 0.00021 0.00104 1.04659 D5 -3.11014 0.00001 0.00073 0.00017 0.00089 -3.10925 D6 -1.10397 0.00000 0.00061 0.00030 0.00091 -1.10306 D7 -1.04222 0.00000 0.00057 0.00049 0.00106 -1.04115 D8 1.08527 -0.00000 0.00046 0.00045 0.00091 1.08618 D9 3.09145 -0.00000 0.00035 0.00058 0.00093 3.09238 D10 3.08833 -0.00001 0.00002 -0.00032 -0.00029 3.08804 D11 -1.10493 -0.00001 -0.00001 -0.00020 -0.00021 -1.10514 D12 0.99930 -0.00001 0.00000 -0.00025 -0.00025 0.99905 D13 -1.02201 0.00000 -0.00012 0.00009 -0.00003 -1.02204 D14 1.06791 0.00001 -0.00015 0.00020 0.00005 1.06796 D15 -3.11104 0.00001 -0.00014 0.00016 0.00002 -3.11102 D16 1.08134 0.00000 -0.00033 0.00033 0.00000 1.08134 D17 -3.11192 0.00001 -0.00037 0.00045 0.00008 -3.11184 D18 -1.00769 0.00001 -0.00035 0.00040 0.00005 -1.00764 D19 3.10401 -0.00000 -0.00056 0.00026 -0.00029 3.10372 D20 -1.09252 -0.00000 -0.00058 0.00033 -0.00025 -1.09277 D21 1.02107 0.00000 -0.00052 0.00034 -0.00018 1.02089 D22 0.96422 -0.00000 -0.00031 -0.00014 -0.00045 0.96377 D23 3.05088 -0.00000 -0.00033 -0.00008 -0.00041 3.05046 D24 -1.11872 0.00000 -0.00027 -0.00007 -0.00034 -1.11906 D25 -1.13431 -0.00001 -0.00002 -0.00043 -0.00046 -1.13476 D26 0.95234 -0.00000 -0.00005 -0.00037 -0.00042 0.95193 D27 3.06594 -0.00000 0.00002 -0.00036 -0.00034 3.06559 D28 3.12869 0.00001 -0.00002 -0.00035 -0.00037 3.12831 D29 -1.10307 -0.00000 -0.00001 -0.00049 -0.00050 -1.10357 D30 1.00601 -0.00001 -0.00031 -0.00017 -0.00047 1.00554 D31 3.06151 0.00001 0.00033 0.00063 0.00097 3.06247 D32 -1.06605 -0.00001 0.00018 0.00045 0.00064 -1.06541 D33 0.96619 -0.00000 0.00028 0.00047 0.00075 0.96694 D34 0.96059 0.00001 0.00058 0.00045 0.00103 0.96161 D35 3.11622 -0.00001 0.00043 0.00027 0.00070 3.11691 D36 -1.13473 -0.00000 0.00053 0.00029 0.00081 -1.13392 D37 -1.08702 0.00002 0.00069 0.00044 0.00113 -1.08588 D38 1.06861 0.00000 0.00054 0.00026 0.00080 1.06942 D39 3.10085 0.00001 0.00064 0.00028 0.00092 3.10177 D40 -0.95005 -0.00001 -0.00185 -0.00051 -0.00236 -0.95240 D41 3.12513 -0.00002 -0.00169 -0.00089 -0.00258 3.12255 D42 1.11142 -0.00002 -0.00184 -0.00068 -0.00252 1.10890 D43 -3.12851 0.00000 -0.00173 -0.00032 -0.00205 -3.13056 D44 0.94668 -0.00001 -0.00157 -0.00071 -0.00228 0.94440 D45 -1.06704 -0.00001 -0.00173 -0.00049 -0.00222 -1.06926 D46 1.16913 0.00000 -0.00173 -0.00042 -0.00215 1.16697 D47 -1.03888 -0.00001 -0.00158 -0.00080 -0.00238 -1.04126 D48 -3.05259 -0.00001 -0.00173 -0.00059 -0.00232 -3.05491 D49 -3.10649 -0.00001 0.00100 -0.00035 0.00065 -3.10585 D50 -1.03269 -0.00001 0.00100 -0.00037 0.00063 -1.03206 D51 1.05794 -0.00001 0.00102 -0.00035 0.00067 1.05862 D52 -0.90490 0.00000 0.00082 -0.00001 0.00081 -0.90409 D53 1.16891 -0.00000 0.00082 -0.00003 0.00079 1.16969 D54 -3.02365 0.00000 0.00084 -0.00001 0.00083 -3.02282 D55 1.10265 0.00002 0.00108 -0.00017 0.00091 1.10356 D56 -3.10673 0.00002 0.00108 -0.00019 0.00089 -3.10584 D57 -1.01610 0.00002 0.00110 -0.00017 0.00093 -1.01517 D58 -3.07487 0.00002 -0.00093 0.00160 0.00067 -3.07420 D59 -0.95327 0.00002 -0.00098 0.00160 0.00062 -0.95265 D60 1.12843 0.00002 -0.00092 0.00155 0.00063 1.12906 D61 0.97355 -0.00001 -0.00078 0.00125 0.00047 0.97401 D62 3.09515 -0.00001 -0.00084 0.00124 0.00041 3.09556 D63 -1.10633 -0.00001 -0.00078 0.00119 0.00042 -1.10592 D64 -1.04069 -0.00001 -0.00096 0.00139 0.00044 -1.04025 D65 1.08091 -0.00001 -0.00101 0.00139 0.00038 1.08129 D66 -3.12057 -0.00001 -0.00095 0.00134 0.00039 -3.12018 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005062 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-2.291604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007765 -0.052822 -0.061228 2 6 0 0.011932 -0.040167 1.480992 3 6 0 1.406913 -0.039611 2.117705 4 6 0 1.472749 0.081046 3.648186 5 6 0 0.733933 1.293053 4.211345 6 1 0 0.846145 1.345580 5.298134 7 1 0 1.166209 2.203635 3.777949 8 1 0 -0.332134 1.273760 3.974220 9 6 0 2.922333 0.039830 4.129918 10 1 0 2.977256 0.056506 5.222203 11 1 0 3.438231 -0.852843 3.764227 12 1 0 3.449289 0.922211 3.746540 13 17 0 0.637317 -1.448958 4.385084 14 1 0 1.956196 -0.942797 1.830431 15 1 0 1.975424 0.811058 1.719947 16 1 0 -0.538208 0.854749 1.794788 17 1 0 -0.559140 -0.906170 1.834308 18 6 0 -1.440172 0.023411 -0.569821 19 1 0 -1.460895 0.070496 -1.665800 20 1 0 -2.017843 -0.855539 -0.261667 21 1 0 -1.936011 0.918781 -0.179551 22 6 0 0.711399 -1.286967 -0.646609 23 1 0 0.650711 -1.273677 -1.742050 24 1 0 1.769720 -1.309584 -0.370412 25 1 0 0.241501 -2.213893 -0.298499 26 8 0 0.713755 1.142437 -0.457556 27 1 0 0.736707 1.153569 -1.428633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542278 0.000000 3 C 2.589506 1.533420 0.000000 4 C 3.990470 2.616373 1.536641 0.000000 5 C 4.538015 3.123074 2.571425 1.527074 0.000000 6 H 5.601890 4.145695 3.514022 2.171176 1.093828 7 H 4.601399 3.412187 2.801161 2.148531 1.097203 8 H 4.261478 2.839185 2.862844 2.187799 1.092291 9 C 5.105781 3.936197 2.520280 1.528090 2.523151 10 H 6.061722 4.774846 3.480391 2.177538 2.753793 11 H 5.200216 4.196800 2.738363 2.179159 3.481093 12 H 5.224354 4.227801 2.783793 2.150336 2.779699 13 Cl 4.702682 3.287787 2.778407 1.892585 2.749207 14 H 2.857764 2.171868 1.095437 2.141544 3.487363 15 H 2.791157 2.153367 1.097750 2.122194 2.825010 16 H 2.136952 1.096356 2.165098 2.842120 2.765900 17 H 2.154679 1.095863 2.167165 2.897123 3.486965 18 C 1.536554 2.513659 3.915694 5.126404 5.403543 19 H 2.178719 3.476170 4.748826 6.069993 6.391616 20 H 2.188063 2.796726 4.249247 5.324319 5.674201 21 H 2.176299 2.733398 4.167858 5.193555 5.152538 22 C 1.536518 2.563289 3.111441 4.571256 5.500612 23 H 2.174633 3.509642 4.122192 5.618333 6.483667 24 H 2.186215 2.851129 2.816946 4.262766 5.370202 25 H 2.186587 2.818577 3.453075 4.728535 5.734096 26 O 1.443655 2.376779 2.917135 4.308102 4.671374 27 H 1.963806 3.227418 3.801233 5.240817 5.641704 6 7 8 9 10 6 H 0.000000 7 H 1.774729 0.000000 8 H 1.773766 1.774323 0.000000 9 C 2.716666 2.808898 3.484018 0.000000 10 H 2.491810 3.158468 3.740485 1.093791 0.000000 11 H 3.728920 3.808455 4.333842 1.093958 1.779074 12 H 3.059910 2.618298 3.804548 1.096932 1.774779 13 Cl 2.947323 3.740290 2.919218 2.739142 2.905599 14 H 4.300448 3.783773 3.839975 2.680787 3.680392 15 H 3.790041 2.613326 3.258936 2.701738 3.720055 16 H 3.798787 2.942356 2.228893 4.253501 4.974219 17 H 4.363863 4.052833 3.063144 4.276143 4.991060 18 C 6.434927 5.518126 4.841429 6.412431 7.284388 19 H 7.446116 6.409864 5.876374 7.266634 8.194020 20 H 6.630139 5.984583 5.031726 6.670311 7.473665 21 H 6.158537 5.190032 4.466794 6.553441 7.352731 22 C 6.502956 5.654014 5.385011 5.428060 6.432883 23 H 7.514180 6.544298 6.334916 6.431608 7.462105 24 H 6.327346 5.469537 5.474238 4.837603 5.882320 25 H 6.660161 6.081700 5.545170 5.645973 6.566370 26 O 5.760796 4.389802 4.555411 5.209461 6.209859 27 H 6.730397 5.328754 5.508874 6.075762 7.103325 11 12 13 14 15 11 H 0.000000 12 H 1.775177 0.000000 13 Cl 2.930176 3.733279 0.000000 14 H 2.438050 3.062524 2.919228 0.000000 15 H 3.014540 2.508328 3.741812 1.757437 0.000000 16 H 4.754642 4.440047 3.660404 3.074815 2.515125 17 H 4.439190 4.802824 2.869248 2.515606 3.063653 18 C 6.584118 6.583741 5.570899 4.269670 4.186852 19 H 7.371511 7.357224 6.582129 4.992684 4.880574 20 H 6.780603 7.008256 5.384637 4.491934 4.759257 21 H 6.897428 6.664507 5.750138 4.759703 4.349601 22 C 5.203802 5.628167 5.034845 2.793510 3.405886 23 H 6.185989 6.540534 6.129655 3.817904 4.252812 24 H 4.481940 4.975053 4.890450 2.238976 2.984802 25 H 5.345772 6.040479 4.762115 3.014665 4.028765 26 O 5.406234 5.020564 5.492934 3.335677 2.538335 27 H 6.187869 5.847567 6.370426 4.062438 3.400779 16 17 18 19 20 16 H 0.000000 17 H 1.761487 0.000000 18 C 2.663839 2.724000 0.000000 19 H 3.666343 3.744034 1.097185 0.000000 20 H 3.056700 2.554112 1.096000 1.771813 0.000000 21 H 2.419911 3.046612 1.095380 1.776023 1.778103 22 C 3.479782 2.813224 2.520366 2.756867 2.789817 23 H 4.295689 3.793301 2.725500 2.504295 3.080188 24 H 3.833922 3.232201 3.481386 3.744265 3.816231 25 H 3.795571 2.626791 2.811969 3.160079 2.636498 26 O 2.592919 3.327115 2.429861 2.708876 3.389972 27 H 3.479245 4.070446 2.598772 2.461452 3.603592 21 22 23 24 25 21 H 0.000000 22 C 3.477391 0.000000 23 H 3.733552 1.097201 0.000000 24 H 4.328335 1.094002 1.770554 0.000000 25 H 3.816983 1.095982 1.770677 1.777189 0.000000 26 O 2.673681 2.436750 2.737061 2.671154 3.393122 27 H 2.959519 2.562893 2.448908 2.872990 3.586396 26 27 26 O 0.000000 27 H 0.971412 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.219472 -0.017715 0.001180 2 6 0 -0.755564 -0.220299 0.442265 3 6 0 0.282830 0.478329 -0.443755 4 6 0 1.749060 0.400065 0.009355 5 6 0 1.988988 0.890925 1.435345 6 1 0 3.052294 0.845306 1.687851 7 1 0 1.663979 1.936295 1.509004 8 1 0 1.433125 0.306853 2.172214 9 6 0 2.659626 1.117137 -0.986507 10 1 0 3.712215 1.009255 -0.709385 11 1 0 2.520693 0.732813 -2.001266 12 1 0 2.413049 2.185995 -0.987399 13 17 0 2.269429 -1.419181 -0.028521 14 1 0 0.229253 0.093342 -1.467911 15 1 0 0.037233 1.546833 -0.498852 16 1 0 -0.676650 0.153774 1.469805 17 1 0 -0.552117 -1.296523 0.477855 18 6 0 -3.156870 -0.701614 1.008437 19 1 0 -4.205704 -0.522034 0.741018 20 1 0 -2.997639 -1.785794 1.028785 21 1 0 -2.988514 -0.307208 2.016384 22 6 0 -2.490260 -0.543338 -1.417017 23 1 0 -3.549231 -0.413883 -1.673282 24 1 0 -1.897510 -0.003194 -2.161148 25 1 0 -2.257016 -1.611332 -1.495529 26 8 0 -2.439218 1.408568 0.040793 27 1 0 -3.354037 1.566100 -0.245444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8234050 0.5438999 0.5158219 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 668.4991743899 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.62D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000265 -0.000052 0.000153 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9537267. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1350 376. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1782 1780. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -850.531082411 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0062 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000012830 0.000005651 0.000020619 2 6 0.000014757 -0.000004561 -0.000016567 3 6 -0.000029097 -0.000008567 0.000024676 4 6 -0.000000275 -0.000009342 -0.000011638 5 6 0.000006367 -0.000011923 -0.000005167 6 1 -0.000000709 0.000006551 0.000001303 7 1 -0.000001054 0.000003143 0.000000663 8 1 -0.000000216 0.000004681 -0.000000628 9 6 -0.000006877 0.000002433 0.000003464 10 1 0.000005110 0.000005883 -0.000004766 11 1 0.000002237 -0.000002058 0.000001253 12 1 0.000006898 0.000001267 -0.000002863 13 17 0.000009918 0.000004638 0.000003697 14 1 0.000007085 -0.000003517 -0.000008391 15 1 0.000006393 -0.000005614 -0.000000886 16 1 -0.000008213 0.000001542 0.000010086 17 1 -0.000003556 0.000001990 0.000014923 18 6 0.000011426 -0.000005729 0.000004604 19 1 -0.000004122 -0.000003642 -0.000002298 20 1 -0.000003571 0.000000780 -0.000001010 21 1 -0.000001141 0.000001429 0.000002510 22 6 -0.000019364 0.000018738 0.000012903 23 1 -0.000000908 -0.000006496 -0.000002950 24 1 -0.000001264 -0.000004430 0.000001139 25 1 0.000001037 -0.000007097 -0.000003312 26 8 -0.000006238 0.000004995 -0.000067037 27 1 0.000002548 0.000009255 0.000025672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067037 RMS 0.000011507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025987 RMS 0.000006464 Search for a local minimum. Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.06D-08 DEPred=-2.29D-07 R= 2.21D-01 Trust test= 2.21D-01 RLast= 8.67D-03 DXMaxT set to 7.20D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00237 0.00237 0.00242 0.00257 Eigenvalues --- 0.00367 0.00391 0.00473 0.02816 0.03504 Eigenvalues --- 0.03550 0.04326 0.04570 0.04724 0.05317 Eigenvalues --- 0.05365 0.05402 0.05419 0.05516 0.05530 Eigenvalues --- 0.05681 0.05693 0.06485 0.06714 0.07060 Eigenvalues --- 0.07863 0.08497 0.08976 0.12403 0.12648 Eigenvalues --- 0.12926 0.15264 0.15852 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16020 Eigenvalues --- 0.16046 0.16060 0.16144 0.16419 0.16718 Eigenvalues --- 0.18148 0.18803 0.19606 0.23525 0.25132 Eigenvalues --- 0.25914 0.28475 0.28523 0.28557 0.28658 Eigenvalues --- 0.29513 0.33907 0.34176 0.34648 0.34702 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34827 0.34861 Eigenvalues --- 0.34900 0.35149 0.35475 0.36880 0.46545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-7.99318869D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52677 0.37782 0.10635 -0.00720 -0.01343 RFO-DIIS coefs: 0.00969 Iteration 1 RMS(Cart)= 0.00041505 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91448 0.00002 0.00015 -0.00010 0.00004 2.91452 R2 2.90367 -0.00001 -0.00003 0.00001 -0.00002 2.90364 R3 2.90360 -0.00001 0.00004 -0.00007 -0.00003 2.90356 R4 2.72811 0.00002 0.00006 -0.00004 0.00002 2.72813 R5 2.89774 -0.00001 -0.00004 0.00000 -0.00004 2.89771 R6 2.07181 0.00001 -0.00001 0.00002 0.00002 2.07183 R7 2.07088 0.00000 -0.00000 0.00003 0.00002 2.07090 R8 2.90383 -0.00001 0.00013 -0.00016 -0.00003 2.90380 R9 2.07008 0.00001 0.00002 0.00000 0.00002 2.07010 R10 2.07445 -0.00000 0.00001 0.00000 0.00001 2.07446 R11 2.88575 -0.00000 0.00006 -0.00006 -0.00001 2.88575 R12 2.88767 0.00000 -0.00001 0.00001 0.00001 2.88768 R13 3.57647 -0.00001 -0.00015 0.00012 -0.00003 3.57643 R14 2.06704 0.00000 0.00001 -0.00000 0.00000 2.06704 R15 2.07341 -0.00000 -0.00001 0.00001 0.00000 2.07342 R16 2.06413 0.00000 -0.00000 0.00000 0.00000 2.06413 R17 2.06697 -0.00000 -0.00000 -0.00000 -0.00001 2.06696 R18 2.06728 0.00000 0.00001 -0.00000 0.00001 2.06729 R19 2.07290 0.00000 -0.00001 0.00002 0.00001 2.07291 R20 2.07338 0.00000 0.00000 0.00001 0.00001 2.07339 R21 2.07114 -0.00000 -0.00002 0.00002 0.00000 2.07114 R22 2.06997 0.00000 -0.00000 0.00001 0.00001 2.06997 R23 2.07341 0.00000 0.00000 0.00001 0.00001 2.07342 R24 2.06736 0.00000 0.00000 0.00000 0.00000 2.06737 R25 2.07111 0.00000 -0.00002 0.00002 0.00001 2.07112 R26 1.83570 -0.00003 -0.00004 -0.00004 -0.00007 1.83563 A1 1.91041 -0.00000 -0.00003 -0.00000 -0.00003 1.91038 A2 1.96743 -0.00001 -0.00009 0.00006 -0.00002 1.96741 A3 1.84046 0.00002 0.00022 -0.00008 0.00014 1.84060 A4 1.92333 0.00000 -0.00005 -0.00001 -0.00005 1.92328 A5 1.90591 -0.00001 -0.00003 -0.00002 -0.00004 1.90587 A6 1.91396 -0.00000 -0.00002 0.00003 0.00001 1.91398 A7 2.00168 0.00001 0.00003 0.00005 0.00008 2.00176 A8 1.86664 -0.00000 -0.00007 0.00009 0.00002 1.86666 A9 1.89073 0.00001 -0.00001 0.00004 0.00003 1.89076 A10 1.91489 -0.00000 0.00007 -0.00005 0.00002 1.91491 A11 1.91823 -0.00001 -0.00004 -0.00002 -0.00005 1.91817 A12 1.86636 -0.00000 0.00002 -0.00012 -0.00010 1.86626 A13 2.04043 0.00001 0.00007 -0.00003 0.00004 2.04048 A14 1.92513 0.00000 0.00002 0.00002 0.00004 1.92518 A15 1.89754 -0.00000 -0.00005 0.00005 0.00000 1.89754 A16 1.88016 0.00000 0.00003 -0.00000 0.00003 1.88019 A17 1.85235 -0.00000 -0.00007 0.00003 -0.00005 1.85231 A18 1.85898 -0.00000 -0.00001 -0.00007 -0.00008 1.85890 A19 1.99204 -0.00001 -0.00004 0.00001 -0.00003 1.99202 A20 1.93105 0.00000 -0.00002 0.00004 0.00002 1.93107 A21 1.88117 0.00001 0.00009 -0.00008 0.00001 1.88118 A22 1.94347 0.00000 -0.00008 0.00008 0.00001 1.94347 A23 1.85925 0.00000 0.00004 -0.00005 -0.00001 1.85924 A24 1.84855 -0.00001 0.00002 -0.00001 0.00000 1.84855 A25 1.93359 0.00001 0.00003 0.00001 0.00004 1.93363 A26 1.89906 0.00000 0.00001 0.00001 0.00002 1.89909 A27 1.95856 0.00000 0.00000 0.00002 0.00002 1.95858 A28 1.88829 -0.00000 -0.00001 -0.00001 -0.00003 1.88826 A29 1.89301 -0.00000 -0.00001 -0.00001 -0.00003 1.89298 A30 1.88960 -0.00000 -0.00002 -0.00002 -0.00003 1.88956 A31 1.94125 0.00000 -0.00001 0.00003 0.00001 1.94127 A32 1.94334 0.00000 0.00000 0.00001 0.00002 1.94336 A33 1.90057 0.00000 0.00000 0.00003 0.00003 1.90061 A34 1.89925 -0.00000 0.00002 -0.00003 -0.00001 1.89924 A35 1.88876 -0.00000 -0.00002 -0.00002 -0.00003 1.88873 A36 1.88917 -0.00000 0.00000 -0.00002 -0.00002 1.88915 A37 1.92896 0.00000 -0.00001 0.00002 0.00001 1.92898 A38 1.94317 0.00000 -0.00007 0.00010 0.00003 1.94320 A39 1.92749 -0.00000 0.00004 -0.00005 -0.00000 1.92749 A40 1.88106 -0.00000 0.00000 -0.00004 -0.00003 1.88103 A41 1.88838 0.00000 0.00001 -0.00001 -0.00000 1.88837 A42 1.89311 -0.00000 0.00003 -0.00003 -0.00001 1.89311 A43 1.92337 0.00001 0.00004 -0.00000 0.00003 1.92340 A44 1.94274 0.00000 -0.00003 0.00004 0.00001 1.94275 A45 1.94117 0.00001 -0.00002 0.00008 0.00006 1.94123 A46 1.88159 -0.00000 -0.00002 -0.00001 -0.00002 1.88157 A47 1.87931 -0.00001 0.00003 -0.00007 -0.00004 1.87927 A48 1.89345 -0.00001 0.00001 -0.00004 -0.00003 1.89342 A49 1.87075 0.00002 0.00012 -0.00005 0.00008 1.87083 D1 -3.08942 -0.00001 -0.00057 0.00011 -0.00046 -3.08988 D2 -0.96208 -0.00000 -0.00052 0.00015 -0.00037 -0.96245 D3 1.04411 -0.00000 -0.00054 0.00007 -0.00047 1.04365 D4 1.04659 -0.00000 -0.00043 0.00008 -0.00035 1.04624 D5 -3.10925 0.00000 -0.00038 0.00011 -0.00026 -3.10952 D6 -1.10306 0.00000 -0.00040 0.00004 -0.00036 -1.10342 D7 -1.04115 -0.00001 -0.00050 0.00005 -0.00045 -1.04160 D8 1.08618 -0.00000 -0.00045 0.00009 -0.00036 1.08582 D9 3.09238 -0.00000 -0.00047 0.00001 -0.00046 3.09192 D10 3.08804 0.00001 0.00017 -0.00008 0.00009 3.08813 D11 -1.10514 0.00001 0.00013 -0.00005 0.00008 -1.10507 D12 0.99905 0.00001 0.00014 -0.00005 0.00009 0.99914 D13 -1.02204 -0.00000 0.00001 -0.00001 0.00000 -1.02204 D14 1.06796 -0.00000 -0.00004 0.00003 -0.00001 1.06795 D15 -3.11102 -0.00000 -0.00002 0.00002 -0.00000 -3.11102 D16 1.08134 -0.00001 -0.00006 0.00002 -0.00004 1.08130 D17 -3.11184 -0.00001 -0.00011 0.00005 -0.00005 -3.11189 D18 -1.00764 -0.00001 -0.00009 0.00005 -0.00004 -1.00769 D19 3.10372 -0.00001 0.00008 -0.00003 0.00005 3.10377 D20 -1.09277 -0.00001 0.00006 -0.00002 0.00004 -1.09273 D21 1.02089 -0.00001 0.00003 0.00001 0.00005 1.02094 D22 0.96377 -0.00000 0.00021 -0.00007 0.00014 0.96391 D23 3.05046 -0.00000 0.00019 -0.00005 0.00014 3.05060 D24 -1.11906 -0.00000 0.00017 -0.00003 0.00014 -1.11892 D25 -1.13476 0.00001 0.00029 -0.00007 0.00022 -1.13454 D26 0.95193 0.00001 0.00027 -0.00005 0.00022 0.95214 D27 3.06559 0.00001 0.00024 -0.00002 0.00022 3.06581 D28 3.12831 -0.00000 0.00015 -0.00002 0.00014 3.12845 D29 -1.10357 0.00000 0.00023 -0.00007 0.00016 -1.10341 D30 1.00554 -0.00000 0.00014 -0.00007 0.00007 1.00561 D31 3.06247 -0.00000 -0.00027 0.00022 -0.00005 3.06243 D32 -1.06541 0.00000 -0.00015 0.00021 0.00006 -1.06535 D33 0.96694 -0.00000 -0.00018 0.00017 -0.00002 0.96693 D34 0.96161 -0.00001 -0.00025 0.00010 -0.00014 0.96147 D35 3.11691 -0.00000 -0.00013 0.00009 -0.00003 3.11688 D36 -1.13392 -0.00001 -0.00016 0.00005 -0.00011 -1.13403 D37 -1.08588 0.00000 -0.00029 0.00029 0.00001 -1.08588 D38 1.06942 0.00001 -0.00017 0.00028 0.00011 1.06953 D39 3.10177 0.00001 -0.00020 0.00024 0.00004 3.10181 D40 -0.95240 0.00001 0.00061 0.00024 0.00084 -0.95156 D41 3.12255 0.00001 0.00075 0.00009 0.00084 3.12339 D42 1.10890 0.00001 0.00070 0.00013 0.00082 1.10972 D43 -3.13056 0.00000 0.00050 0.00023 0.00073 -3.12983 D44 0.94440 0.00000 0.00065 0.00008 0.00073 0.94513 D45 -1.06926 0.00000 0.00059 0.00012 0.00071 -1.06854 D46 1.16697 0.00000 0.00054 0.00030 0.00084 1.16781 D47 -1.04126 0.00000 0.00068 0.00015 0.00083 -1.04042 D48 -3.05491 0.00000 0.00062 0.00019 0.00082 -3.05409 D49 -3.10585 0.00000 -0.00002 0.00005 0.00003 -3.10582 D50 -1.03206 0.00000 -0.00001 0.00005 0.00003 -1.03202 D51 1.05862 -0.00000 -0.00002 0.00004 0.00002 1.05863 D52 -0.90409 0.00000 -0.00014 0.00017 0.00004 -0.90406 D53 1.16969 0.00000 -0.00013 0.00017 0.00004 1.16974 D54 -3.02282 0.00000 -0.00014 0.00017 0.00003 -3.02279 D55 1.10356 -0.00000 -0.00013 0.00017 0.00004 1.10359 D56 -3.10584 -0.00000 -0.00013 0.00017 0.00004 -3.10580 D57 -1.01517 -0.00000 -0.00014 0.00017 0.00003 -1.01514 D58 -3.07420 -0.00001 -0.00055 0.00004 -0.00051 -3.07471 D59 -0.95265 -0.00001 -0.00053 0.00003 -0.00051 -0.95316 D60 1.12906 -0.00001 -0.00052 0.00003 -0.00050 1.12856 D61 0.97401 -0.00000 -0.00043 -0.00007 -0.00049 0.97352 D62 3.09556 0.00000 -0.00041 -0.00008 -0.00049 3.09507 D63 -1.10592 0.00000 -0.00040 -0.00008 -0.00048 -1.10640 D64 -1.04025 0.00000 -0.00045 -0.00004 -0.00049 -1.04074 D65 1.08129 0.00000 -0.00043 -0.00005 -0.00048 1.08081 D66 -3.12018 0.00000 -0.00042 -0.00005 -0.00047 -3.12066 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001721 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-3.982101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5423 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5366 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5365 -DE/DX = 0.0 ! ! R4 R(1,26) 1.4437 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5366 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5271 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5281 -DE/DX = 0.0 ! ! R13 R(4,13) 1.8926 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0972 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0923 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R18 R(9,11) 1.094 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0969 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0972 -DE/DX = 0.0 ! ! R21 R(18,20) 1.096 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0954 -DE/DX = 0.0 ! ! R23 R(22,23) 1.0972 -DE/DX = 0.0 ! ! R24 R(22,24) 1.094 -DE/DX = 0.0 ! ! R25 R(22,25) 1.096 -DE/DX = 0.0 ! ! R26 R(26,27) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.4584 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.7256 -DE/DX = 0.0 ! ! A3 A(2,1,26) 105.4505 -DE/DX = 0.0 ! ! A4 A(18,1,22) 110.1987 -DE/DX = 0.0 ! ! A5 A(18,1,26) 109.2009 -DE/DX = 0.0 ! ! A6 A(22,1,26) 109.662 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6875 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.9507 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.3309 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.7153 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.9064 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.9347 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9083 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.302 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.7211 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.7252 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.132 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.512 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.1355 -DE/DX = 0.0 ! ! A20 A(3,4,9) 110.6411 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.7828 -DE/DX = 0.0 ! ! A22 A(5,4,9) 111.3524 -DE/DX = 0.0 ! ! A23 A(5,4,13) 106.5272 -DE/DX = 0.0 ! ! A24 A(9,4,13) 105.914 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.7868 -DE/DX = 0.0 ! ! A26 A(4,5,7) 108.8083 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.2172 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.1911 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.4613 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.266 -DE/DX = 0.0 ! ! A31 A(4,9,10) 111.2255 -DE/DX = 0.0 ! ! A32 A(4,9,11) 111.3452 -DE/DX = 0.0 ! ! A33 A(4,9,12) 108.8949 -DE/DX = 0.0 ! ! A34 A(10,9,11) 108.8192 -DE/DX = 0.0 ! ! A35 A(10,9,12) 108.218 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.2414 -DE/DX = 0.0 ! ! A37 A(1,18,19) 110.5215 -DE/DX = 0.0 ! ! A38 A(1,18,20) 111.3352 -DE/DX = 0.0 ! ! A39 A(1,18,21) 110.4373 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.7771 -DE/DX = 0.0 ! ! A41 A(19,18,21) 108.196 -DE/DX = 0.0 ! ! A42 A(20,18,21) 108.4675 -DE/DX = 0.0 ! ! A43 A(1,22,23) 110.2007 -DE/DX = 0.0 ! ! A44 A(1,22,24) 111.3108 -DE/DX = 0.0 ! ! A45 A(1,22,25) 111.2209 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.8074 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.6766 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.487 -DE/DX = 0.0 ! ! A49 A(1,26,27) 107.1863 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -177.0106 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -55.1232 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 59.8232 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 59.9654 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) -178.1471 -DE/DX = 0.0 ! ! D6 D(22,1,2,17) -63.2007 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -59.6537 -DE/DX = 0.0 ! ! D8 D(26,1,2,16) 62.2338 -DE/DX = 0.0 ! ! D9 D(26,1,2,17) 177.1802 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 176.9316 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) -63.3201 -DE/DX = 0.0 ! ! D12 D(2,1,18,21) 57.2415 -DE/DX = 0.0 ! ! D13 D(22,1,18,19) -58.5585 -DE/DX = 0.0 ! ! D14 D(22,1,18,20) 61.1898 -DE/DX = 0.0 ! ! D15 D(22,1,18,21) -178.2485 -DE/DX = 0.0 ! ! D16 D(26,1,18,19) 61.9563 -DE/DX = 0.0 ! ! D17 D(26,1,18,20) -178.2953 -DE/DX = 0.0 ! ! D18 D(26,1,18,21) -57.7337 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 177.8301 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -62.6113 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) 58.4928 -DE/DX = 0.0 ! ! D22 D(18,1,22,23) 55.2201 -DE/DX = 0.0 ! ! D23 D(18,1,22,24) 174.7787 -DE/DX = 0.0 ! ! D24 D(18,1,22,25) -64.1172 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -65.0172 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 54.5414 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) 175.6455 -DE/DX = 0.0 ! ! D28 D(2,1,26,27) 179.2392 -DE/DX = 0.0 ! ! D29 D(18,1,26,27) -63.2299 -DE/DX = 0.0 ! ! D30 D(22,1,26,27) 57.613 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) 175.4668 -DE/DX = 0.0 ! ! D32 D(1,2,3,14) -61.0436 -DE/DX = 0.0 ! ! D33 D(1,2,3,15) 55.4017 -DE/DX = 0.0 ! ! D34 D(16,2,3,4) 55.0964 -DE/DX = 0.0 ! ! D35 D(16,2,3,14) 178.586 -DE/DX = 0.0 ! ! D36 D(16,2,3,15) -64.9686 -DE/DX = 0.0 ! ! D37 D(17,2,3,4) -62.2164 -DE/DX = 0.0 ! ! D38 D(17,2,3,14) 61.2732 -DE/DX = 0.0 ! ! D39 D(17,2,3,15) 177.7185 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -54.5687 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 178.9091 -DE/DX = 0.0 ! ! D42 D(2,3,4,13) 63.5353 -DE/DX = 0.0 ! ! D43 D(14,3,4,5) -179.3678 -DE/DX = 0.0 ! ! D44 D(14,3,4,9) 54.11 -DE/DX = 0.0 ! ! D45 D(14,3,4,13) -61.2638 -DE/DX = 0.0 ! ! D46 D(15,3,4,5) 66.8627 -DE/DX = 0.0 ! ! D47 D(15,3,4,9) -59.6595 -DE/DX = 0.0 ! ! D48 D(15,3,4,13) -175.0334 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -177.9518 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -59.1326 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 60.6542 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) -51.8008 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 67.0185 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -173.1947 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 63.2292 -DE/DX = 0.0 ! ! D56 D(13,4,5,7) -177.9515 -DE/DX = 0.0 ! ! D57 D(13,4,5,8) -58.1647 -DE/DX = 0.0 ! ! D58 D(3,4,9,10) -176.1385 -DE/DX = 0.0 ! ! D59 D(3,4,9,11) -54.583 -DE/DX = 0.0 ! ! D60 D(3,4,9,12) 64.6902 -DE/DX = 0.0 ! ! D61 D(5,4,9,10) 55.8069 -DE/DX = 0.0 ! ! D62 D(5,4,9,11) 177.3624 -DE/DX = 0.0 ! ! D63 D(5,4,9,12) -63.3644 -DE/DX = 0.0 ! ! D64 D(13,4,9,10) -59.6019 -DE/DX = 0.0 ! ! D65 D(13,4,9,11) 61.9536 -DE/DX = 0.0 ! ! D66 D(13,4,9,12) -178.7732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007765 -0.052822 -0.061228 2 6 0 0.011932 -0.040167 1.480992 3 6 0 1.406913 -0.039611 2.117705 4 6 0 1.472749 0.081046 3.648186 5 6 0 0.733933 1.293053 4.211345 6 1 0 0.846145 1.345580 5.298134 7 1 0 1.166209 2.203635 3.777949 8 1 0 -0.332134 1.273760 3.974220 9 6 0 2.922333 0.039830 4.129918 10 1 0 2.977256 0.056506 5.222203 11 1 0 3.438231 -0.852843 3.764227 12 1 0 3.449289 0.922211 3.746540 13 17 0 0.637317 -1.448958 4.385084 14 1 0 1.956196 -0.942797 1.830431 15 1 0 1.975424 0.811058 1.719947 16 1 0 -0.538208 0.854749 1.794788 17 1 0 -0.559140 -0.906170 1.834308 18 6 0 -1.440172 0.023411 -0.569821 19 1 0 -1.460895 0.070496 -1.665800 20 1 0 -2.017843 -0.855539 -0.261667 21 1 0 -1.936011 0.918781 -0.179551 22 6 0 0.711399 -1.286967 -0.646609 23 1 0 0.650711 -1.273677 -1.742050 24 1 0 1.769720 -1.309584 -0.370412 25 1 0 0.241501 -2.213893 -0.298499 26 8 0 0.713755 1.142437 -0.457556 27 1 0 0.736707 1.153569 -1.428633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542278 0.000000 3 C 2.589506 1.533420 0.000000 4 C 3.990470 2.616373 1.536641 0.000000 5 C 4.538015 3.123074 2.571425 1.527074 0.000000 6 H 5.601890 4.145695 3.514022 2.171176 1.093828 7 H 4.601399 3.412187 2.801161 2.148531 1.097203 8 H 4.261478 2.839185 2.862844 2.187799 1.092291 9 C 5.105781 3.936197 2.520280 1.528090 2.523151 10 H 6.061722 4.774846 3.480391 2.177538 2.753793 11 H 5.200216 4.196800 2.738363 2.179159 3.481093 12 H 5.224354 4.227801 2.783793 2.150336 2.779699 13 Cl 4.702682 3.287787 2.778407 1.892585 2.749207 14 H 2.857764 2.171868 1.095437 2.141544 3.487363 15 H 2.791157 2.153367 1.097750 2.122194 2.825010 16 H 2.136952 1.096356 2.165098 2.842120 2.765900 17 H 2.154679 1.095863 2.167165 2.897123 3.486965 18 C 1.536554 2.513659 3.915694 5.126404 5.403543 19 H 2.178719 3.476170 4.748826 6.069993 6.391616 20 H 2.188063 2.796726 4.249247 5.324319 5.674201 21 H 2.176299 2.733398 4.167858 5.193555 5.152538 22 C 1.536518 2.563289 3.111441 4.571256 5.500612 23 H 2.174633 3.509642 4.122192 5.618333 6.483667 24 H 2.186215 2.851129 2.816946 4.262766 5.370202 25 H 2.186587 2.818577 3.453075 4.728535 5.734096 26 O 1.443655 2.376779 2.917135 4.308102 4.671374 27 H 1.963806 3.227418 3.801233 5.240817 5.641704 6 7 8 9 10 6 H 0.000000 7 H 1.774729 0.000000 8 H 1.773766 1.774323 0.000000 9 C 2.716666 2.808898 3.484018 0.000000 10 H 2.491810 3.158468 3.740485 1.093791 0.000000 11 H 3.728920 3.808455 4.333842 1.093958 1.779074 12 H 3.059910 2.618298 3.804548 1.096932 1.774779 13 Cl 2.947323 3.740290 2.919218 2.739142 2.905599 14 H 4.300448 3.783773 3.839975 2.680787 3.680392 15 H 3.790041 2.613326 3.258936 2.701738 3.720055 16 H 3.798787 2.942356 2.228893 4.253501 4.974219 17 H 4.363863 4.052833 3.063144 4.276143 4.991060 18 C 6.434927 5.518126 4.841429 6.412431 7.284388 19 H 7.446116 6.409864 5.876374 7.266634 8.194020 20 H 6.630139 5.984583 5.031726 6.670311 7.473665 21 H 6.158537 5.190032 4.466794 6.553441 7.352731 22 C 6.502956 5.654014 5.385011 5.428060 6.432883 23 H 7.514180 6.544298 6.334916 6.431608 7.462105 24 H 6.327346 5.469537 5.474238 4.837603 5.882320 25 H 6.660161 6.081700 5.545170 5.645973 6.566370 26 O 5.760796 4.389802 4.555411 5.209461 6.209859 27 H 6.730397 5.328754 5.508874 6.075762 7.103325 11 12 13 14 15 11 H 0.000000 12 H 1.775177 0.000000 13 Cl 2.930176 3.733279 0.000000 14 H 2.438050 3.062524 2.919228 0.000000 15 H 3.014540 2.508328 3.741812 1.757437 0.000000 16 H 4.754642 4.440047 3.660404 3.074815 2.515125 17 H 4.439190 4.802824 2.869248 2.515606 3.063653 18 C 6.584118 6.583741 5.570899 4.269670 4.186852 19 H 7.371511 7.357224 6.582129 4.992684 4.880574 20 H 6.780603 7.008256 5.384637 4.491934 4.759257 21 H 6.897428 6.664507 5.750138 4.759703 4.349601 22 C 5.203802 5.628167 5.034845 2.793510 3.405886 23 H 6.185989 6.540534 6.129655 3.817904 4.252812 24 H 4.481940 4.975053 4.890450 2.238976 2.984802 25 H 5.345772 6.040479 4.762115 3.014665 4.028765 26 O 5.406234 5.020564 5.492934 3.335677 2.538335 27 H 6.187869 5.847567 6.370426 4.062438 3.400779 16 17 18 19 20 16 H 0.000000 17 H 1.761487 0.000000 18 C 2.663839 2.724000 0.000000 19 H 3.666343 3.744034 1.097185 0.000000 20 H 3.056700 2.554112 1.096000 1.771813 0.000000 21 H 2.419911 3.046612 1.095380 1.776023 1.778103 22 C 3.479782 2.813224 2.520366 2.756867 2.789817 23 H 4.295689 3.793301 2.725500 2.504295 3.080188 24 H 3.833922 3.232201 3.481386 3.744265 3.816231 25 H 3.795571 2.626791 2.811969 3.160079 2.636498 26 O 2.592919 3.327115 2.429861 2.708876 3.389972 27 H 3.479245 4.070446 2.598772 2.461452 3.603592 21 22 23 24 25 21 H 0.000000 22 C 3.477391 0.000000 23 H 3.733552 1.097201 0.000000 24 H 4.328335 1.094002 1.770554 0.000000 25 H 3.816983 1.095982 1.770677 1.777189 0.000000 26 O 2.673681 2.436750 2.737061 2.671154 3.393122 27 H 2.959519 2.562893 2.448908 2.872990 3.586396 26 27 26 O 0.000000 27 H 0.971412 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.219472 -0.017715 0.001180 2 6 0 -0.755564 -0.220299 0.442265 3 6 0 0.282830 0.478329 -0.443755 4 6 0 1.749060 0.400065 0.009355 5 6 0 1.988988 0.890925 1.435345 6 1 0 3.052294 0.845306 1.687851 7 1 0 1.663979 1.936295 1.509004 8 1 0 1.433125 0.306853 2.172214 9 6 0 2.659626 1.117137 -0.986507 10 1 0 3.712215 1.009255 -0.709385 11 1 0 2.520693 0.732813 -2.001266 12 1 0 2.413049 2.185995 -0.987399 13 17 0 2.269429 -1.419181 -0.028521 14 1 0 0.229253 0.093342 -1.467911 15 1 0 0.037233 1.546833 -0.498852 16 1 0 -0.676650 0.153774 1.469805 17 1 0 -0.552117 -1.296523 0.477855 18 6 0 -3.156870 -0.701614 1.008437 19 1 0 -4.205704 -0.522034 0.741018 20 1 0 -2.997639 -1.785794 1.028785 21 1 0 -2.988514 -0.307208 2.016384 22 6 0 -2.490260 -0.543338 -1.417017 23 1 0 -3.549231 -0.413883 -1.673282 24 1 0 -1.897510 -0.003194 -2.161148 25 1 0 -2.257016 -1.611332 -1.495529 26 8 0 -2.439218 1.408568 0.040793 27 1 0 -3.354037 1.566100 -0.245444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8234050 0.5438999 0.5158219 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52431 -19.13947 -10.26092 -10.24105 -10.18769 Alpha occ. eigenvalues -- -10.18424 -10.18411 -10.17925 -10.17187 -10.17122 Alpha occ. eigenvalues -- -9.44063 -7.20367 -7.19528 -7.19522 -1.01190 Alpha occ. eigenvalues -- -0.86093 -0.79275 -0.76253 -0.72556 -0.69813 Alpha occ. eigenvalues -- -0.68703 -0.64329 -0.56375 -0.54427 -0.48783 Alpha occ. eigenvalues -- -0.47115 -0.46223 -0.45014 -0.43047 -0.42635 Alpha occ. eigenvalues -- -0.41109 -0.40799 -0.39673 -0.38574 -0.36846 Alpha occ. eigenvalues -- -0.36103 -0.35853 -0.35512 -0.34424 -0.33518 Alpha occ. eigenvalues -- -0.32763 -0.31099 -0.29406 -0.29275 -0.26462 Alpha virt. eigenvalues -- 0.01088 0.07078 0.09106 0.11675 0.12390 Alpha virt. eigenvalues -- 0.13006 0.14386 0.14956 0.15622 0.15645 Alpha virt. eigenvalues -- 0.16736 0.17901 0.18424 0.18812 0.19310 Alpha virt. eigenvalues -- 0.19627 0.20143 0.21618 0.22899 0.23456 Alpha virt. eigenvalues -- 0.23885 0.24874 0.25721 0.27030 0.28672 Alpha virt. eigenvalues -- 0.29541 0.38323 0.42931 0.46759 0.48474 Alpha virt. eigenvalues -- 0.48981 0.49637 0.52491 0.53778 0.54751 Alpha virt. eigenvalues -- 0.54857 0.57409 0.58125 0.59885 0.61785 Alpha virt. eigenvalues -- 0.63268 0.66934 0.68920 0.70232 0.70713 Alpha virt. eigenvalues -- 0.71812 0.72865 0.73606 0.74931 0.78968 Alpha virt. eigenvalues -- 0.82654 0.83664 0.85239 0.86350 0.87765 Alpha virt. eigenvalues -- 0.88514 0.89372 0.89755 0.89882 0.90495 Alpha virt. eigenvalues -- 0.91329 0.91715 0.91820 0.92843 0.93705 Alpha virt. eigenvalues -- 0.94711 0.95327 0.96178 0.96954 0.98052 Alpha virt. eigenvalues -- 0.99035 1.02761 1.03022 1.03901 1.04964 Alpha virt. eigenvalues -- 1.06437 1.08695 1.14426 1.19004 1.23057 Alpha virt. eigenvalues -- 1.26495 1.37484 1.38928 1.40918 1.43373 Alpha virt. eigenvalues -- 1.43989 1.47429 1.55610 1.60824 1.61673 Alpha virt. eigenvalues -- 1.66455 1.71537 1.73867 1.75217 1.80921 Alpha virt. eigenvalues -- 1.83210 1.84488 1.86750 1.87407 1.89568 Alpha virt. eigenvalues -- 1.90823 1.92057 1.94273 1.96096 1.99620 Alpha virt. eigenvalues -- 2.00997 2.05852 2.09126 2.09468 2.11593 Alpha virt. eigenvalues -- 2.16341 2.20104 2.22491 2.23263 2.23666 Alpha virt. eigenvalues -- 2.25231 2.26034 2.28501 2.30527 2.32921 Alpha virt. eigenvalues -- 2.41529 2.43070 2.45533 2.48716 2.50566 Alpha virt. eigenvalues -- 2.57107 2.62135 2.67931 2.68704 2.74161 Alpha virt. eigenvalues -- 2.80671 2.84185 2.93452 3.78926 4.10675 Alpha virt. eigenvalues -- 4.21004 4.28263 4.30034 4.30595 4.31622 Alpha virt. eigenvalues -- 4.46995 4.56376 4.67776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582353 0.384305 -0.024643 0.003391 0.000098 -0.000000 2 C 0.384305 5.101090 0.366471 -0.033482 -0.005146 0.000162 3 C -0.024643 0.366471 5.092063 0.353068 -0.054785 0.004814 4 C 0.003391 -0.033482 0.353068 5.008418 0.362145 -0.030844 5 C 0.000098 -0.005146 -0.054785 0.362145 5.158522 0.372433 6 H -0.000000 0.000162 0.004814 -0.030844 0.372433 0.544087 7 H -0.000040 -0.000324 -0.002987 -0.027922 0.363308 -0.026966 8 H -0.000049 0.001704 -0.005497 -0.028403 0.372405 -0.027512 9 C -0.000076 0.003916 -0.056010 0.365639 -0.059238 -0.004979 10 H 0.000001 -0.000127 0.004789 -0.029237 -0.004206 0.004186 11 H -0.000000 0.000010 -0.004650 -0.030490 0.005280 -0.000003 12 H -0.000006 -0.000008 -0.003285 -0.027700 -0.003521 -0.000038 13 Cl -0.000086 -0.007769 -0.064658 0.233168 -0.070528 -0.001080 14 H -0.004902 -0.036957 0.369559 -0.037477 0.005659 -0.000150 15 H -0.006617 -0.039139 0.363189 -0.033642 -0.004755 -0.000066 16 H -0.029831 0.359767 -0.038749 -0.007053 0.003762 -0.000066 17 H -0.031641 0.365242 -0.036230 -0.004961 -0.000593 -0.000023 18 C 0.383702 -0.065628 0.004711 -0.000081 -0.000002 -0.000000 19 H -0.024675 0.005253 -0.000145 0.000001 0.000000 0.000000 20 H -0.023698 -0.001774 -0.000126 -0.000004 -0.000000 -0.000000 21 H -0.025673 -0.007413 -0.000017 -0.000002 -0.000005 0.000000 22 C 0.375247 -0.061490 -0.008811 0.000103 -0.000002 0.000000 23 H -0.026013 0.005374 0.000121 -0.000000 0.000000 -0.000000 24 H -0.025816 -0.007842 0.001878 -0.000028 -0.000001 -0.000000 25 H -0.022622 -0.002363 0.000266 -0.000021 0.000000 -0.000000 26 O 0.233361 -0.064034 -0.002874 0.000127 -0.000003 -0.000000 27 H -0.021689 0.008219 0.000153 0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000040 -0.000049 -0.000076 0.000001 -0.000000 -0.000006 2 C -0.000324 0.001704 0.003916 -0.000127 0.000010 -0.000008 3 C -0.002987 -0.005497 -0.056010 0.004789 -0.004650 -0.003285 4 C -0.027922 -0.028403 0.365639 -0.029237 -0.030490 -0.027700 5 C 0.363308 0.372405 -0.059238 -0.004206 0.005280 -0.003521 6 H -0.026966 -0.027512 -0.004979 0.004186 -0.000003 -0.000038 7 H 0.546022 -0.026891 -0.003078 -0.000013 -0.000066 0.001971 8 H -0.026891 0.535561 0.004981 -0.000038 -0.000171 -0.000038 9 C -0.003078 0.004981 5.155624 0.370157 0.372023 0.362692 10 H -0.000013 -0.000038 0.370157 0.543994 -0.027289 -0.026750 11 H -0.000066 -0.000171 0.372023 -0.027289 0.542718 -0.026813 12 H 0.001971 -0.000038 0.362692 -0.026750 -0.026813 0.547135 13 Cl 0.005299 -0.001665 -0.068716 -0.001221 -0.001566 0.005467 14 H -0.000031 -0.000047 -0.004553 -0.000045 0.005103 -0.000096 15 H 0.002315 0.000080 -0.003170 -0.000033 -0.000119 0.002869 16 H 0.000335 0.002982 0.000050 0.000001 0.000003 -0.000000 17 H 0.000020 0.000526 0.000125 0.000003 -0.000002 -0.000006 18 C -0.000000 0.000007 0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000001 -0.000003 0.000000 -0.000003 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H -0.000000 -0.000000 0.000008 -0.000000 -0.000005 -0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 O 0.000005 -0.000004 0.000001 0.000000 0.000000 -0.000003 27 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000086 -0.004902 -0.006617 -0.029831 -0.031641 0.383702 2 C -0.007769 -0.036957 -0.039139 0.359767 0.365242 -0.065628 3 C -0.064658 0.369559 0.363189 -0.038749 -0.036230 0.004711 4 C 0.233168 -0.037477 -0.033642 -0.007053 -0.004961 -0.000081 5 C -0.070528 0.005659 -0.004755 0.003762 -0.000593 -0.000002 6 H -0.001080 -0.000150 -0.000066 -0.000066 -0.000023 -0.000000 7 H 0.005299 -0.000031 0.002315 0.000335 0.000020 -0.000000 8 H -0.001665 -0.000047 0.000080 0.002982 0.000526 0.000007 9 C -0.068716 -0.004553 -0.003170 0.000050 0.000125 0.000001 10 H -0.001221 -0.000045 -0.000033 0.000001 0.000003 -0.000000 11 H -0.001566 0.005103 -0.000119 0.000003 -0.000002 0.000000 12 H 0.005467 -0.000096 0.002869 -0.000000 -0.000006 -0.000000 13 Cl 17.149299 -0.001756 0.005150 0.000103 0.008943 -0.000003 14 H -0.001756 0.576024 -0.032298 0.005205 -0.004522 0.000026 15 H 0.005150 -0.032298 0.565303 -0.003497 0.005219 0.000402 16 H 0.000103 0.005205 -0.003497 0.591956 -0.033157 -0.008144 17 H 0.008943 -0.004522 0.005219 -0.033157 0.578275 -0.001803 18 C -0.000003 0.000026 0.000402 -0.008144 -0.001803 5.209991 19 H 0.000000 0.000002 -0.000002 -0.000044 -0.000047 0.359871 20 H -0.000003 -0.000001 -0.000015 0.000286 0.002411 0.348132 21 H 0.000000 0.000003 -0.000000 0.006152 0.000082 0.362170 22 C 0.000001 0.003503 -0.000340 0.006484 -0.002904 -0.075759 23 H -0.000000 -0.000091 -0.000045 -0.000171 -0.000055 -0.007184 24 H -0.000006 0.002947 0.001007 -0.000080 0.000200 0.005905 25 H 0.000027 0.000148 0.000032 -0.000122 0.001821 0.000553 26 O -0.000007 -0.000189 0.012332 0.000865 0.003228 -0.050750 27 H 0.000000 -0.000050 -0.000472 -0.000220 -0.000265 -0.004205 19 20 21 22 23 24 1 C -0.024675 -0.023698 -0.025673 0.375247 -0.026013 -0.025816 2 C 0.005253 -0.001774 -0.007413 -0.061490 0.005374 -0.007842 3 C -0.000145 -0.000126 -0.000017 -0.008811 0.000121 0.001878 4 C 0.000001 -0.000004 -0.000002 0.000103 -0.000000 -0.000028 5 C 0.000000 -0.000000 -0.000005 -0.000002 0.000000 -0.000001 6 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 0.000000 0.000001 -0.000000 -0.000000 8 H -0.000000 0.000000 -0.000006 -0.000001 -0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000003 -0.000000 0.000008 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000003 0.000000 -0.000005 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 Cl 0.000000 -0.000003 0.000000 0.000001 -0.000000 -0.000006 14 H 0.000002 -0.000001 0.000003 0.003503 -0.000091 0.002947 15 H -0.000002 -0.000015 -0.000000 -0.000340 -0.000045 0.001007 16 H -0.000044 0.000286 0.006152 0.006484 -0.000171 -0.000080 17 H -0.000047 0.002411 0.000082 -0.002904 -0.000055 0.000200 18 C 0.359871 0.348132 0.362170 -0.075759 -0.007184 0.005905 19 H 0.571306 -0.027256 -0.029592 -0.006114 0.004532 -0.000081 20 H -0.027256 0.575591 -0.026669 0.000035 0.000162 -0.000110 21 H -0.029592 -0.026669 0.564696 0.006162 -0.000042 -0.000194 22 C -0.006114 0.000035 0.006162 5.217231 0.362494 0.363638 23 H 0.004532 0.000162 -0.000042 0.362494 0.570361 -0.030136 24 H -0.000081 -0.000110 -0.000194 0.363638 -0.030136 0.557755 25 H 0.000114 0.000238 -0.000129 0.349111 -0.027653 -0.026471 26 O -0.001564 0.003732 0.001347 -0.052386 -0.001667 0.001322 27 H 0.004401 -0.000129 -0.000469 -0.004758 0.004413 -0.000426 25 26 27 1 C -0.022622 0.233361 -0.021689 2 C -0.002363 -0.064034 0.008219 3 C 0.000266 -0.002874 0.000153 4 C -0.000021 0.000127 0.000005 5 C 0.000000 -0.000003 0.000000 6 H -0.000000 -0.000000 0.000000 7 H -0.000000 0.000005 -0.000000 8 H 0.000000 -0.000004 -0.000000 9 C 0.000000 0.000001 -0.000000 10 H -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000003 0.000000 13 Cl 0.000027 -0.000007 0.000000 14 H 0.000148 -0.000189 -0.000050 15 H 0.000032 0.012332 -0.000472 16 H -0.000122 0.000865 -0.000220 17 H 0.001821 0.003228 -0.000265 18 C 0.000553 -0.050750 -0.004205 19 H 0.000114 -0.001564 0.004401 20 H 0.000238 0.003732 -0.000129 21 H -0.000129 0.001347 -0.000469 22 C 0.349111 -0.052386 -0.004758 23 H -0.027653 -0.001667 0.004413 24 H -0.026471 0.001322 -0.000426 25 H 0.572390 0.003638 -0.000118 26 O 0.003638 8.351070 0.232034 27 H -0.000118 0.232034 0.379197 Mulliken charges: 1 1 C 0.305620 2 C -0.268017 3 C -0.257616 4 C -0.034714 5 C -0.440827 6 H 0.166045 7 H 0.169044 8 H 0.172073 9 C -0.435393 10 H 0.165828 11 H 0.166038 12 H 0.168128 13 Cl -0.188392 14 H 0.154984 15 H 0.166313 16 H 0.143186 17 H 0.150111 18 C -0.461912 19 H 0.144041 20 H 0.149199 21 H 0.149599 22 C -0.471439 23 H 0.145601 24 H 0.156538 25 H 0.151159 26 O -0.669581 27 H 0.404381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305620 2 C 0.025281 3 C 0.063682 4 C -0.034714 5 C 0.066336 9 C 0.064601 13 Cl -0.188392 18 C -0.019074 22 C -0.018140 26 O -0.265200 Electronic spatial extent (au): = 2394.0824 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4230 Y= 1.8812 Z= -0.4583 Tot= 3.1016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8957 YY= -73.7157 ZZ= -69.9409 XY= 7.0746 XZ= 2.1613 YZ= -0.8388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6217 YY= -4.1982 ZZ= -0.4235 XY= 7.0746 XZ= 2.1613 YZ= -0.8388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.6994 YYY= 3.9130 ZZZ= 0.4028 XYY= -4.7072 XXY= 24.3267 XXZ= -6.5135 XZZ= 0.7184 YZZ= 2.3703 YYZ= -1.5041 XYZ= 2.9315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2058.8174 YYYY= -482.3425 ZZZZ= -426.6675 XXXY= -41.6345 XXXZ= 32.8484 YYYX= -16.9622 YYYZ= -1.9733 ZZZX= -2.6282 ZZZY= -0.1962 XXYY= -450.0794 XXZZ= -445.1785 YYZZ= -158.2447 XXYZ= -9.0290 YYXZ= 5.2312 ZZXY= -7.1028 N-N= 6.684991743899D+02 E-N=-3.336525268090D+03 KE= 8.453011030345D+02 B after Tr= -0.013455 0.056224 -0.063195 Rot= 0.999982 -0.005884 -0.000597 -0.001262 Ang= -0.69 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 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 Cl,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 C,1,B21,2,A20,3,D19,0 H,22,B22,1,A21,2,D20,0 H,22,B23,1,A22,2,D21,0 H,22,B24,1,A23,2,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 Variables: B1=1.5422776 B2=1.53341971 B3=1.53664126 B4=1.52707425 B5=1.09382843 B6=1.09720305 B7=1.09229099 B8=1.52809036 B9=1.09379128 B10=1.09395794 B11=1.09693182 B12=1.89258457 B13=1.0954368 B14=1.0977499 B15=1.09635572 B16=1.09586325 B17=1.53655392 B18=1.09718479 B19=1.09599984 B20=1.09537955 B21=1.536518 B22=1.0972008 B23=1.09400185 B24=1.09598243 B25=1.44365541 B26=0.97141221 A1=114.68754612 A2=116.90831061 A3=114.13552201 A4=110.78678648 A5=108.80827252 A6=112.21715773 A7=110.64105717 A8=111.22549488 A9=111.34524734 A10=108.89487698 A11=107.78282061 A12=110.30204201 A13=108.72109277 A14=106.95067071 A15=108.33091449 A16=109.45842566 A17=110.52152933 A18=111.33521645 A19=110.43727286 A20=112.72557727 A21=110.20069922 A22=111.31080334 A23=111.22093118 A24=105.45052049 A25=107.18626572 D1=175.46680086 D2=-54.56867226 D3=-177.9518305 D4=-59.13257603 D5=60.65421936 D6=178.90911536 D7=-176.13851185 D8=-54.58302645 D9=64.69023024 D10=63.53525297 D11=-61.04361767 D12=55.40172829 D13=121.88744142 D14=-123.16614715 D15=-177.01063425 D16=176.93155719 D17=-63.32011254 D18=57.24153207 D19=59.96542694 D20=177.83009202 D21=-62.61127042 D22=58.49279057 D23=-59.65367978 D24=179.23919921 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C8H17Cl1O1\BESSELMAN\24-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conne ctivity\\C8H17OCl 2-chloro,2-5-hexan-2-ol\\0,1\C,0.0077645236,-0.05282 15647,-0.0612281525\C,0.0119316842,-0.0401670828,1.4809919033\C,1.4069 128685,-0.0396111915,2.117704708\C,1.4727486343,0.0810463078,3.6481862 639\C,0.7339332329,1.2930526275,4.2113454454\H,0.8461445707,1.34558013 85,5.2981343474\H,1.1662090084,2.2036349167,3.7779494709\H,-0.33213386 78,1.2737596914,3.9742203287\C,2.9223332153,0.0398295883,4.1299184283\ H,2.9772564581,0.0565061051,5.2222025888\H,3.4382305184,-0.8528428507, 3.7642274883\H,3.4492889457,0.9222114758,3.7465396471\Cl,0.6373167223, -1.4489576847,4.3850835782\H,1.9561957689,-0.9427965611,1.8304308553\H ,1.9754242463,0.8110584422,1.7199474596\H,-0.5382076124,0.8547489749,1 .7947878225\H,-0.5591403421,-0.9061698898,1.8343078245\C,-1.4401717334 ,0.0234107318,-0.5698214812\H,-1.4608947718,0.0704958935,-1.6657995909 \H,-2.0178433807,-0.8555386738,-0.2616671972\H,-1.9360112833,0.9187811 979,-0.1795507753\C,0.7113992957,-1.2869668757,-0.6466092473\H,0.65071 11272,-1.2736774329,-1.7420497693\H,1.7697204048,-1.3095840312,-0.3704 119744\H,0.241501255,-2.2138932803,-0.2984989908\O,0.7137550902,1.1424 366879,-0.4575562748\H,0.7367067921,1.1535693004,-1.4286334939\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-850.5310824\RMSD=1.893e-09\RMSF=1.151 e-05\Dipole=0.2586895,0.5485786,-1.0588698\Quadrupole=0.7761333,-3.303 736,2.5276027,0.3636385,2.7257131,4.9946022\PG=C01 [X(C8H17Cl1O1)]\\@ The archive entry for this job was punched. Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 59 minutes 47.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 6.4 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:10:06 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.chk" -------------------------------- C8H17OCl 2-chloro,2-5-hexan-2-ol -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0077645236,-0.0528215647,-0.0612281525 C,0,0.0119316842,-0.0401670828,1.4809919033 C,0,1.4069128685,-0.0396111915,2.117704708 C,0,1.4727486343,0.0810463078,3.6481862639 C,0,0.7339332329,1.2930526275,4.2113454454 H,0,0.8461445707,1.3455801385,5.2981343474 H,0,1.1662090084,2.2036349167,3.7779494709 H,0,-0.3321338678,1.2737596914,3.9742203287 C,0,2.9223332153,0.0398295883,4.1299184283 H,0,2.9772564581,0.0565061051,5.2222025888 H,0,3.4382305184,-0.8528428507,3.7642274883 H,0,3.4492889457,0.9222114758,3.7465396471 Cl,0,0.6373167223,-1.4489576847,4.3850835782 H,0,1.9561957689,-0.9427965611,1.8304308553 H,0,1.9754242463,0.8110584422,1.7199474596 H,0,-0.5382076124,0.8547489749,1.7947878225 H,0,-0.5591403421,-0.9061698898,1.8343078245 C,0,-1.4401717334,0.0234107318,-0.5698214812 H,0,-1.4608947718,0.0704958935,-1.6657995909 H,0,-2.0178433807,-0.8555386738,-0.2616671972 H,0,-1.9360112833,0.9187811979,-0.1795507753 C,0,0.7113992957,-1.2869668757,-0.6466092473 H,0,0.6507111272,-1.2736774329,-1.7420497693 H,0,1.7697204048,-1.3095840312,-0.3704119744 H,0,0.241501255,-2.2138932803,-0.2984989908 O,0,0.7137550902,1.1424366879,-0.4575562748 H,0,0.7367067921,1.1535693004,-1.4286334939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5423 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5366 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.5365 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.4437 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5334 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5366 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0954 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5271 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5281 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.8926 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0938 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0972 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0923 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.094 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0969 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0972 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.096 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0954 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.0972 calculate D2E/DX2 analytically ! ! R24 R(22,24) 1.094 calculate D2E/DX2 analytically ! ! R25 R(22,25) 1.096 calculate D2E/DX2 analytically ! ! R26 R(26,27) 0.9714 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 109.4584 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.7256 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 105.4505 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 110.1987 calculate D2E/DX2 analytically ! ! A5 A(18,1,26) 109.2009 calculate D2E/DX2 analytically ! ! A6 A(22,1,26) 109.662 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6875 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 106.9507 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.3309 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.7153 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.9064 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.9347 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.9083 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 110.302 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 108.7211 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 107.7252 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 106.132 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.512 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.1355 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 110.6411 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 107.7828 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 111.3524 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 106.5272 calculate D2E/DX2 analytically ! ! A24 A(9,4,13) 105.914 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.7868 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 108.8083 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.2172 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.1911 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 108.4613 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.266 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 111.2255 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 111.3452 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 108.8949 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 108.8192 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 108.218 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 108.2414 calculate D2E/DX2 analytically ! ! A37 A(1,18,19) 110.5215 calculate D2E/DX2 analytically ! ! A38 A(1,18,20) 111.3352 calculate D2E/DX2 analytically ! ! A39 A(1,18,21) 110.4373 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 107.7771 calculate D2E/DX2 analytically ! ! A41 A(19,18,21) 108.196 calculate D2E/DX2 analytically ! ! A42 A(20,18,21) 108.4675 calculate D2E/DX2 analytically ! ! A43 A(1,22,23) 110.2007 calculate D2E/DX2 analytically ! ! A44 A(1,22,24) 111.3108 calculate D2E/DX2 analytically ! ! A45 A(1,22,25) 111.2209 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 107.8074 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 107.6766 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.487 calculate D2E/DX2 analytically ! ! A49 A(1,26,27) 107.1863 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -177.0106 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -55.1232 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 59.8232 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 59.9654 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,16) -178.1471 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,17) -63.2007 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -59.6537 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,16) 62.2338 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,17) 177.1802 calculate D2E/DX2 analytically ! ! D10 D(2,1,18,19) 176.9316 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,20) -63.3201 calculate D2E/DX2 analytically ! ! D12 D(2,1,18,21) 57.2415 calculate D2E/DX2 analytically ! ! D13 D(22,1,18,19) -58.5585 calculate D2E/DX2 analytically ! ! D14 D(22,1,18,20) 61.1898 calculate D2E/DX2 analytically ! ! D15 D(22,1,18,21) -178.2485 calculate D2E/DX2 analytically ! ! D16 D(26,1,18,19) 61.9563 calculate D2E/DX2 analytically ! ! D17 D(26,1,18,20) -178.2953 calculate D2E/DX2 analytically ! ! D18 D(26,1,18,21) -57.7337 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,23) 177.8301 calculate D2E/DX2 analytically ! ! D20 D(2,1,22,24) -62.6113 calculate D2E/DX2 analytically ! ! D21 D(2,1,22,25) 58.4928 calculate D2E/DX2 analytically ! ! D22 D(18,1,22,23) 55.2201 calculate D2E/DX2 analytically ! ! D23 D(18,1,22,24) 174.7787 calculate D2E/DX2 analytically ! ! D24 D(18,1,22,25) -64.1172 calculate D2E/DX2 analytically ! ! D25 D(26,1,22,23) -65.0172 calculate D2E/DX2 analytically ! ! D26 D(26,1,22,24) 54.5414 calculate D2E/DX2 analytically ! ! D27 D(26,1,22,25) 175.6455 calculate D2E/DX2 analytically ! ! D28 D(2,1,26,27) 179.2392 calculate D2E/DX2 analytically ! ! D29 D(18,1,26,27) -63.2299 calculate D2E/DX2 analytically ! ! D30 D(22,1,26,27) 57.613 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,4) 175.4668 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,14) -61.0436 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,15) 55.4017 calculate D2E/DX2 analytically ! ! D34 D(16,2,3,4) 55.0964 calculate D2E/DX2 analytically ! ! D35 D(16,2,3,14) 178.586 calculate D2E/DX2 analytically ! ! D36 D(16,2,3,15) -64.9686 calculate D2E/DX2 analytically ! ! D37 D(17,2,3,4) -62.2164 calculate D2E/DX2 analytically ! ! D38 D(17,2,3,14) 61.2732 calculate D2E/DX2 analytically ! ! D39 D(17,2,3,15) 177.7185 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -54.5687 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 178.9091 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,13) 63.5353 calculate D2E/DX2 analytically ! ! D43 D(14,3,4,5) -179.3678 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,9) 54.11 calculate D2E/DX2 analytically ! ! D45 D(14,3,4,13) -61.2638 calculate D2E/DX2 analytically ! ! D46 D(15,3,4,5) 66.8627 calculate D2E/DX2 analytically ! ! D47 D(15,3,4,9) -59.6595 calculate D2E/DX2 analytically ! ! D48 D(15,3,4,13) -175.0334 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -177.9518 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) -59.1326 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,8) 60.6542 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,6) -51.8008 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,7) 67.0185 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,8) -173.1947 calculate D2E/DX2 analytically ! ! D55 D(13,4,5,6) 63.2292 calculate D2E/DX2 analytically ! ! D56 D(13,4,5,7) -177.9515 calculate D2E/DX2 analytically ! ! D57 D(13,4,5,8) -58.1647 calculate D2E/DX2 analytically ! ! D58 D(3,4,9,10) -176.1385 calculate D2E/DX2 analytically ! ! D59 D(3,4,9,11) -54.583 calculate D2E/DX2 analytically ! ! D60 D(3,4,9,12) 64.6902 calculate D2E/DX2 analytically ! ! D61 D(5,4,9,10) 55.8069 calculate D2E/DX2 analytically ! ! D62 D(5,4,9,11) 177.3624 calculate D2E/DX2 analytically ! ! D63 D(5,4,9,12) -63.3644 calculate D2E/DX2 analytically ! ! D64 D(13,4,9,10) -59.6019 calculate D2E/DX2 analytically ! ! D65 D(13,4,9,11) 61.9536 calculate D2E/DX2 analytically ! ! D66 D(13,4,9,12) -178.7732 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 0.007765 -0.052822 -0.061228 2 6 0 0.011932 -0.040167 1.480992 3 6 0 1.406913 -0.039611 2.117705 4 6 0 1.472749 0.081046 3.648186 5 6 0 0.733933 1.293053 4.211345 6 1 0 0.846145 1.345580 5.298134 7 1 0 1.166209 2.203635 3.777949 8 1 0 -0.332134 1.273760 3.974220 9 6 0 2.922333 0.039830 4.129918 10 1 0 2.977256 0.056506 5.222203 11 1 0 3.438231 -0.852843 3.764227 12 1 0 3.449289 0.922211 3.746540 13 17 0 0.637317 -1.448958 4.385084 14 1 0 1.956196 -0.942797 1.830431 15 1 0 1.975424 0.811058 1.719947 16 1 0 -0.538208 0.854749 1.794788 17 1 0 -0.559140 -0.906170 1.834308 18 6 0 -1.440172 0.023411 -0.569821 19 1 0 -1.460895 0.070496 -1.665800 20 1 0 -2.017843 -0.855539 -0.261667 21 1 0 -1.936011 0.918781 -0.179551 22 6 0 0.711399 -1.286967 -0.646609 23 1 0 0.650711 -1.273677 -1.742050 24 1 0 1.769720 -1.309584 -0.370412 25 1 0 0.241501 -2.213893 -0.298499 26 8 0 0.713755 1.142437 -0.457556 27 1 0 0.736707 1.153569 -1.428633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542278 0.000000 3 C 2.589506 1.533420 0.000000 4 C 3.990470 2.616373 1.536641 0.000000 5 C 4.538015 3.123074 2.571425 1.527074 0.000000 6 H 5.601890 4.145695 3.514022 2.171176 1.093828 7 H 4.601399 3.412187 2.801161 2.148531 1.097203 8 H 4.261478 2.839185 2.862844 2.187799 1.092291 9 C 5.105781 3.936197 2.520280 1.528090 2.523151 10 H 6.061722 4.774846 3.480391 2.177538 2.753793 11 H 5.200216 4.196800 2.738363 2.179159 3.481093 12 H 5.224354 4.227801 2.783793 2.150336 2.779699 13 Cl 4.702682 3.287787 2.778407 1.892585 2.749207 14 H 2.857764 2.171868 1.095437 2.141544 3.487363 15 H 2.791157 2.153367 1.097750 2.122194 2.825010 16 H 2.136952 1.096356 2.165098 2.842120 2.765900 17 H 2.154679 1.095863 2.167165 2.897123 3.486965 18 C 1.536554 2.513659 3.915694 5.126404 5.403543 19 H 2.178719 3.476170 4.748826 6.069993 6.391616 20 H 2.188063 2.796726 4.249247 5.324319 5.674201 21 H 2.176299 2.733398 4.167858 5.193555 5.152538 22 C 1.536518 2.563289 3.111441 4.571256 5.500612 23 H 2.174633 3.509642 4.122192 5.618333 6.483667 24 H 2.186215 2.851129 2.816946 4.262766 5.370202 25 H 2.186587 2.818577 3.453075 4.728535 5.734096 26 O 1.443655 2.376779 2.917135 4.308102 4.671374 27 H 1.963806 3.227418 3.801233 5.240817 5.641704 6 7 8 9 10 6 H 0.000000 7 H 1.774729 0.000000 8 H 1.773766 1.774323 0.000000 9 C 2.716666 2.808898 3.484018 0.000000 10 H 2.491810 3.158468 3.740485 1.093791 0.000000 11 H 3.728920 3.808455 4.333842 1.093958 1.779074 12 H 3.059910 2.618298 3.804548 1.096932 1.774779 13 Cl 2.947323 3.740290 2.919218 2.739142 2.905599 14 H 4.300448 3.783773 3.839975 2.680787 3.680392 15 H 3.790041 2.613326 3.258936 2.701738 3.720055 16 H 3.798787 2.942356 2.228893 4.253501 4.974219 17 H 4.363863 4.052833 3.063144 4.276143 4.991060 18 C 6.434927 5.518126 4.841429 6.412431 7.284388 19 H 7.446116 6.409864 5.876374 7.266634 8.194020 20 H 6.630139 5.984583 5.031726 6.670311 7.473665 21 H 6.158537 5.190032 4.466794 6.553441 7.352731 22 C 6.502956 5.654014 5.385011 5.428060 6.432883 23 H 7.514180 6.544298 6.334916 6.431608 7.462105 24 H 6.327346 5.469537 5.474238 4.837603 5.882320 25 H 6.660161 6.081700 5.545170 5.645973 6.566370 26 O 5.760796 4.389802 4.555411 5.209461 6.209859 27 H 6.730397 5.328754 5.508874 6.075762 7.103325 11 12 13 14 15 11 H 0.000000 12 H 1.775177 0.000000 13 Cl 2.930176 3.733279 0.000000 14 H 2.438050 3.062524 2.919228 0.000000 15 H 3.014540 2.508328 3.741812 1.757437 0.000000 16 H 4.754642 4.440047 3.660404 3.074815 2.515125 17 H 4.439190 4.802824 2.869248 2.515606 3.063653 18 C 6.584118 6.583741 5.570899 4.269670 4.186852 19 H 7.371511 7.357224 6.582129 4.992684 4.880574 20 H 6.780603 7.008256 5.384637 4.491934 4.759257 21 H 6.897428 6.664507 5.750138 4.759703 4.349601 22 C 5.203802 5.628167 5.034845 2.793510 3.405886 23 H 6.185989 6.540534 6.129655 3.817904 4.252812 24 H 4.481940 4.975053 4.890450 2.238976 2.984802 25 H 5.345772 6.040479 4.762115 3.014665 4.028765 26 O 5.406234 5.020564 5.492934 3.335677 2.538335 27 H 6.187869 5.847567 6.370426 4.062438 3.400779 16 17 18 19 20 16 H 0.000000 17 H 1.761487 0.000000 18 C 2.663839 2.724000 0.000000 19 H 3.666343 3.744034 1.097185 0.000000 20 H 3.056700 2.554112 1.096000 1.771813 0.000000 21 H 2.419911 3.046612 1.095380 1.776023 1.778103 22 C 3.479782 2.813224 2.520366 2.756867 2.789817 23 H 4.295689 3.793301 2.725500 2.504295 3.080188 24 H 3.833922 3.232201 3.481386 3.744265 3.816231 25 H 3.795571 2.626791 2.811969 3.160079 2.636498 26 O 2.592919 3.327115 2.429861 2.708876 3.389972 27 H 3.479245 4.070446 2.598772 2.461452 3.603592 21 22 23 24 25 21 H 0.000000 22 C 3.477391 0.000000 23 H 3.733552 1.097201 0.000000 24 H 4.328335 1.094002 1.770554 0.000000 25 H 3.816983 1.095982 1.770677 1.777189 0.000000 26 O 2.673681 2.436750 2.737061 2.671154 3.393122 27 H 2.959519 2.562893 2.448908 2.872990 3.586396 26 27 26 O 0.000000 27 H 0.971412 0.000000 Stoichiometry C8H17ClO Framework group C1[X(C8H17ClO)] Deg. of freedom 75 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 -2.219472 -0.017715 0.001180 2 6 0 -0.755564 -0.220299 0.442265 3 6 0 0.282830 0.478329 -0.443755 4 6 0 1.749060 0.400065 0.009355 5 6 0 1.988988 0.890925 1.435345 6 1 0 3.052294 0.845306 1.687851 7 1 0 1.663979 1.936295 1.509004 8 1 0 1.433125 0.306853 2.172214 9 6 0 2.659626 1.117137 -0.986507 10 1 0 3.712215 1.009255 -0.709385 11 1 0 2.520693 0.732813 -2.001266 12 1 0 2.413049 2.185995 -0.987399 13 17 0 2.269429 -1.419181 -0.028521 14 1 0 0.229253 0.093342 -1.467911 15 1 0 0.037233 1.546833 -0.498852 16 1 0 -0.676650 0.153774 1.469805 17 1 0 -0.552117 -1.296523 0.477855 18 6 0 -3.156870 -0.701614 1.008437 19 1 0 -4.205704 -0.522034 0.741018 20 1 0 -2.997639 -1.785794 1.028785 21 1 0 -2.988514 -0.307208 2.016384 22 6 0 -2.490260 -0.543338 -1.417017 23 1 0 -3.549231 -0.413883 -1.673282 24 1 0 -1.897510 -0.003194 -2.161148 25 1 0 -2.257016 -1.611332 -1.495529 26 8 0 -2.439218 1.408568 0.040793 27 1 0 -3.354037 1.566100 -0.245444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8234050 0.5438999 0.5158219 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 372 primitive gaussians, 188 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 668.4991743899 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 188 RedAO= T EigKep= 2.62D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556342/Gau-2444.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. Inv3: Mode=1 IEnd= 9537267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1770 1710. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1782 1780. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -850.531082411 A.U. after 1 cycles NFock= 1 Conv=0.94D-09 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 188 NOA= 45 NOB= 45 NVA= 143 NVB= 143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=170035512. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.66D-15 1.19D-09 XBig12= 7.36D+01 3.33D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.66D-15 1.19D-09 XBig12= 5.61D+00 4.68D-01. 81 vectors produced by pass 2 Test12= 7.66D-15 1.19D-09 XBig12= 7.93D-02 2.56D-02. 81 vectors produced by pass 3 Test12= 7.66D-15 1.19D-09 XBig12= 1.10D-04 1.22D-03. 81 vectors produced by pass 4 Test12= 7.66D-15 1.19D-09 XBig12= 7.55D-08 2.80D-05. 33 vectors produced by pass 5 Test12= 7.66D-15 1.19D-09 XBig12= 4.27D-11 6.99D-07. 3 vectors produced by pass 6 Test12= 7.66D-15 1.19D-09 XBig12= 2.54D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 84 vectors. Isotropic polarizability for W= 0.000000 126.43 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52431 -19.13947 -10.26092 -10.24105 -10.18769 Alpha occ. eigenvalues -- -10.18424 -10.18411 -10.17925 -10.17187 -10.17122 Alpha occ. eigenvalues -- -9.44063 -7.20367 -7.19528 -7.19522 -1.01190 Alpha occ. eigenvalues -- -0.86093 -0.79275 -0.76253 -0.72556 -0.69814 Alpha occ. eigenvalues -- -0.68703 -0.64329 -0.56375 -0.54427 -0.48783 Alpha occ. eigenvalues -- -0.47115 -0.46223 -0.45014 -0.43047 -0.42635 Alpha occ. eigenvalues -- -0.41109 -0.40799 -0.39673 -0.38574 -0.36846 Alpha occ. eigenvalues -- -0.36103 -0.35853 -0.35512 -0.34424 -0.33518 Alpha occ. eigenvalues -- -0.32763 -0.31099 -0.29406 -0.29275 -0.26462 Alpha virt. eigenvalues -- 0.01088 0.07078 0.09106 0.11675 0.12390 Alpha virt. eigenvalues -- 0.13006 0.14386 0.14956 0.15622 0.15645 Alpha virt. eigenvalues -- 0.16736 0.17901 0.18424 0.18812 0.19310 Alpha virt. eigenvalues -- 0.19627 0.20143 0.21618 0.22899 0.23456 Alpha virt. eigenvalues -- 0.23885 0.24874 0.25721 0.27030 0.28672 Alpha virt. eigenvalues -- 0.29541 0.38323 0.42931 0.46759 0.48474 Alpha virt. eigenvalues -- 0.48981 0.49637 0.52491 0.53778 0.54751 Alpha virt. eigenvalues -- 0.54857 0.57409 0.58125 0.59885 0.61785 Alpha virt. eigenvalues -- 0.63268 0.66934 0.68920 0.70232 0.70713 Alpha virt. eigenvalues -- 0.71812 0.72865 0.73606 0.74931 0.78968 Alpha virt. eigenvalues -- 0.82654 0.83664 0.85239 0.86350 0.87765 Alpha virt. eigenvalues -- 0.88514 0.89372 0.89755 0.89882 0.90495 Alpha virt. eigenvalues -- 0.91329 0.91715 0.91820 0.92843 0.93705 Alpha virt. eigenvalues -- 0.94711 0.95327 0.96178 0.96954 0.98052 Alpha virt. eigenvalues -- 0.99035 1.02761 1.03022 1.03901 1.04964 Alpha virt. eigenvalues -- 1.06437 1.08695 1.14426 1.19004 1.23057 Alpha virt. eigenvalues -- 1.26495 1.37484 1.38928 1.40918 1.43373 Alpha virt. eigenvalues -- 1.43989 1.47429 1.55610 1.60824 1.61673 Alpha virt. eigenvalues -- 1.66455 1.71537 1.73867 1.75217 1.80921 Alpha virt. eigenvalues -- 1.83210 1.84488 1.86750 1.87407 1.89568 Alpha virt. eigenvalues -- 1.90823 1.92057 1.94273 1.96096 1.99620 Alpha virt. eigenvalues -- 2.00997 2.05852 2.09126 2.09468 2.11593 Alpha virt. eigenvalues -- 2.16341 2.20104 2.22491 2.23263 2.23666 Alpha virt. eigenvalues -- 2.25231 2.26034 2.28501 2.30527 2.32921 Alpha virt. eigenvalues -- 2.41529 2.43070 2.45533 2.48716 2.50566 Alpha virt. eigenvalues -- 2.57107 2.62135 2.67931 2.68704 2.74161 Alpha virt. eigenvalues -- 2.80671 2.84185 2.93452 3.78926 4.10675 Alpha virt. eigenvalues -- 4.21004 4.28263 4.30034 4.30595 4.31622 Alpha virt. eigenvalues -- 4.46995 4.56376 4.67776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582353 0.384305 -0.024643 0.003391 0.000098 -0.000000 2 C 0.384305 5.101090 0.366471 -0.033482 -0.005146 0.000162 3 C -0.024643 0.366471 5.092063 0.353068 -0.054785 0.004814 4 C 0.003391 -0.033482 0.353068 5.008418 0.362145 -0.030844 5 C 0.000098 -0.005146 -0.054785 0.362145 5.158522 0.372433 6 H -0.000000 0.000162 0.004814 -0.030844 0.372433 0.544087 7 H -0.000040 -0.000324 -0.002987 -0.027922 0.363308 -0.026966 8 H -0.000049 0.001704 -0.005497 -0.028403 0.372405 -0.027512 9 C -0.000076 0.003916 -0.056010 0.365639 -0.059238 -0.004979 10 H 0.000001 -0.000127 0.004789 -0.029237 -0.004206 0.004186 11 H -0.000000 0.000010 -0.004650 -0.030490 0.005280 -0.000003 12 H -0.000006 -0.000008 -0.003285 -0.027700 -0.003521 -0.000038 13 Cl -0.000086 -0.007769 -0.064658 0.233168 -0.070528 -0.001080 14 H -0.004902 -0.036957 0.369559 -0.037477 0.005659 -0.000150 15 H -0.006617 -0.039139 0.363189 -0.033642 -0.004755 -0.000066 16 H -0.029831 0.359767 -0.038749 -0.007053 0.003762 -0.000066 17 H -0.031641 0.365242 -0.036230 -0.004961 -0.000593 -0.000023 18 C 0.383702 -0.065628 0.004711 -0.000081 -0.000002 -0.000000 19 H -0.024675 0.005253 -0.000145 0.000001 0.000000 0.000000 20 H -0.023698 -0.001774 -0.000126 -0.000004 -0.000000 -0.000000 21 H -0.025673 -0.007413 -0.000017 -0.000002 -0.000005 0.000000 22 C 0.375247 -0.061490 -0.008811 0.000103 -0.000002 0.000000 23 H -0.026013 0.005374 0.000121 -0.000000 0.000000 -0.000000 24 H -0.025816 -0.007842 0.001878 -0.000028 -0.000001 -0.000000 25 H -0.022622 -0.002363 0.000266 -0.000021 0.000000 -0.000000 26 O 0.233361 -0.064034 -0.002874 0.000127 -0.000003 -0.000000 27 H -0.021689 0.008219 0.000153 0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000040 -0.000049 -0.000076 0.000001 -0.000000 -0.000006 2 C -0.000324 0.001704 0.003916 -0.000127 0.000010 -0.000008 3 C -0.002987 -0.005497 -0.056010 0.004789 -0.004650 -0.003285 4 C -0.027922 -0.028403 0.365639 -0.029237 -0.030490 -0.027700 5 C 0.363308 0.372405 -0.059238 -0.004206 0.005280 -0.003521 6 H -0.026966 -0.027512 -0.004979 0.004186 -0.000003 -0.000038 7 H 0.546022 -0.026891 -0.003078 -0.000013 -0.000066 0.001971 8 H -0.026891 0.535561 0.004981 -0.000038 -0.000171 -0.000038 9 C -0.003078 0.004981 5.155624 0.370157 0.372023 0.362692 10 H -0.000013 -0.000038 0.370157 0.543994 -0.027289 -0.026750 11 H -0.000066 -0.000171 0.372023 -0.027289 0.542718 -0.026813 12 H 0.001971 -0.000038 0.362692 -0.026750 -0.026813 0.547135 13 Cl 0.005299 -0.001665 -0.068716 -0.001221 -0.001566 0.005467 14 H -0.000031 -0.000047 -0.004553 -0.000045 0.005103 -0.000096 15 H 0.002315 0.000080 -0.003170 -0.000033 -0.000119 0.002869 16 H 0.000335 0.002982 0.000050 0.000001 0.000003 -0.000000 17 H 0.000020 0.000526 0.000125 0.000003 -0.000002 -0.000006 18 C -0.000000 0.000007 0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000001 -0.000003 0.000000 -0.000003 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H -0.000000 -0.000000 0.000008 -0.000000 -0.000005 -0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 O 0.000005 -0.000004 0.000001 0.000000 0.000000 -0.000003 27 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000086 -0.004902 -0.006617 -0.029831 -0.031641 0.383702 2 C -0.007769 -0.036957 -0.039139 0.359767 0.365242 -0.065628 3 C -0.064658 0.369559 0.363189 -0.038749 -0.036230 0.004711 4 C 0.233168 -0.037477 -0.033642 -0.007053 -0.004961 -0.000081 5 C -0.070528 0.005659 -0.004755 0.003762 -0.000593 -0.000002 6 H -0.001080 -0.000150 -0.000066 -0.000066 -0.000023 -0.000000 7 H 0.005299 -0.000031 0.002315 0.000335 0.000020 -0.000000 8 H -0.001665 -0.000047 0.000080 0.002982 0.000526 0.000007 9 C -0.068716 -0.004553 -0.003170 0.000050 0.000125 0.000001 10 H -0.001221 -0.000045 -0.000033 0.000001 0.000003 -0.000000 11 H -0.001566 0.005103 -0.000119 0.000003 -0.000002 0.000000 12 H 0.005467 -0.000096 0.002869 -0.000000 -0.000006 -0.000000 13 Cl 17.149299 -0.001756 0.005150 0.000103 0.008943 -0.000003 14 H -0.001756 0.576024 -0.032298 0.005205 -0.004522 0.000026 15 H 0.005150 -0.032298 0.565303 -0.003497 0.005219 0.000402 16 H 0.000103 0.005205 -0.003497 0.591956 -0.033157 -0.008144 17 H 0.008943 -0.004522 0.005219 -0.033157 0.578275 -0.001803 18 C -0.000003 0.000026 0.000402 -0.008144 -0.001803 5.209991 19 H 0.000000 0.000002 -0.000002 -0.000044 -0.000047 0.359871 20 H -0.000003 -0.000001 -0.000015 0.000286 0.002411 0.348132 21 H 0.000000 0.000003 -0.000000 0.006152 0.000082 0.362170 22 C 0.000001 0.003503 -0.000340 0.006484 -0.002904 -0.075759 23 H -0.000000 -0.000091 -0.000045 -0.000171 -0.000055 -0.007184 24 H -0.000006 0.002947 0.001007 -0.000080 0.000200 0.005905 25 H 0.000027 0.000148 0.000032 -0.000122 0.001821 0.000553 26 O -0.000007 -0.000189 0.012332 0.000865 0.003228 -0.050750 27 H 0.000000 -0.000050 -0.000472 -0.000220 -0.000265 -0.004205 19 20 21 22 23 24 1 C -0.024675 -0.023698 -0.025673 0.375247 -0.026013 -0.025816 2 C 0.005253 -0.001774 -0.007413 -0.061490 0.005374 -0.007842 3 C -0.000145 -0.000126 -0.000017 -0.008811 0.000121 0.001878 4 C 0.000001 -0.000004 -0.000002 0.000103 -0.000000 -0.000028 5 C 0.000000 -0.000000 -0.000005 -0.000002 0.000000 -0.000001 6 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 0.000000 0.000001 -0.000000 -0.000000 8 H -0.000000 0.000000 -0.000006 -0.000001 -0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000003 -0.000000 0.000008 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000003 0.000000 -0.000005 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 Cl 0.000000 -0.000003 0.000000 0.000001 -0.000000 -0.000006 14 H 0.000002 -0.000001 0.000003 0.003503 -0.000091 0.002947 15 H -0.000002 -0.000015 -0.000000 -0.000340 -0.000045 0.001007 16 H -0.000044 0.000286 0.006152 0.006484 -0.000171 -0.000080 17 H -0.000047 0.002411 0.000082 -0.002904 -0.000055 0.000200 18 C 0.359871 0.348132 0.362170 -0.075759 -0.007184 0.005905 19 H 0.571306 -0.027256 -0.029592 -0.006114 0.004532 -0.000081 20 H -0.027256 0.575591 -0.026669 0.000035 0.000162 -0.000110 21 H -0.029592 -0.026669 0.564696 0.006162 -0.000042 -0.000194 22 C -0.006114 0.000035 0.006162 5.217232 0.362494 0.363638 23 H 0.004532 0.000162 -0.000042 0.362494 0.570361 -0.030136 24 H -0.000081 -0.000110 -0.000194 0.363638 -0.030136 0.557755 25 H 0.000114 0.000238 -0.000129 0.349111 -0.027653 -0.026471 26 O -0.001564 0.003732 0.001347 -0.052386 -0.001667 0.001322 27 H 0.004401 -0.000129 -0.000469 -0.004758 0.004413 -0.000426 25 26 27 1 C -0.022622 0.233361 -0.021689 2 C -0.002363 -0.064034 0.008219 3 C 0.000266 -0.002874 0.000153 4 C -0.000021 0.000127 0.000005 5 C 0.000000 -0.000003 0.000000 6 H -0.000000 -0.000000 0.000000 7 H -0.000000 0.000005 -0.000000 8 H 0.000000 -0.000004 -0.000000 9 C 0.000000 0.000001 -0.000000 10 H -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000003 0.000000 13 Cl 0.000027 -0.000007 0.000000 14 H 0.000148 -0.000189 -0.000050 15 H 0.000032 0.012332 -0.000472 16 H -0.000122 0.000865 -0.000220 17 H 0.001821 0.003228 -0.000265 18 C 0.000553 -0.050750 -0.004205 19 H 0.000114 -0.001564 0.004401 20 H 0.000238 0.003732 -0.000129 21 H -0.000129 0.001347 -0.000469 22 C 0.349111 -0.052386 -0.004758 23 H -0.027653 -0.001667 0.004413 24 H -0.026471 0.001322 -0.000426 25 H 0.572390 0.003638 -0.000118 26 O 0.003638 8.351070 0.232034 27 H -0.000118 0.232034 0.379197 Mulliken charges: 1 1 C 0.305620 2 C -0.268017 3 C -0.257616 4 C -0.034714 5 C -0.440827 6 H 0.166045 7 H 0.169044 8 H 0.172073 9 C -0.435393 10 H 0.165828 11 H 0.166038 12 H 0.168128 13 Cl -0.188392 14 H 0.154984 15 H 0.166313 16 H 0.143186 17 H 0.150111 18 C -0.461912 19 H 0.144041 20 H 0.149199 21 H 0.149599 22 C -0.471439 23 H 0.145601 24 H 0.156538 25 H 0.151160 26 O -0.669581 27 H 0.404381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305620 2 C 0.025281 3 C 0.063682 4 C -0.034714 5 C 0.066336 9 C 0.064601 13 Cl -0.188392 18 C -0.019074 22 C -0.018140 26 O -0.265200 APT charges: 1 1 C 0.682126 2 C 0.070774 3 C 0.007022 4 C 0.758702 5 C -0.029530 6 H -0.009282 7 H -0.012051 8 H 0.002976 9 C -0.014076 10 H -0.016317 11 H -0.008020 12 H -0.013289 13 Cl -0.636087 14 H -0.032787 15 H -0.011666 16 H -0.046945 17 H -0.019971 18 C 0.021645 19 H -0.049671 20 H -0.021856 21 H -0.032086 22 C 0.005222 23 H -0.041408 24 H -0.022233 25 H -0.019070 26 O -0.795130 27 H 0.283009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.682126 2 C 0.003858 3 C -0.037431 4 C 0.758702 5 C -0.047888 9 C -0.051702 13 Cl -0.636087 18 C -0.081968 22 C -0.077489 26 O -0.512120 Electronic spatial extent (au): = 2394.0824 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4230 Y= 1.8812 Z= -0.4583 Tot= 3.1016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8957 YY= -73.7157 ZZ= -69.9409 XY= 7.0746 XZ= 2.1613 YZ= -0.8388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6217 YY= -4.1982 ZZ= -0.4235 XY= 7.0746 XZ= 2.1613 YZ= -0.8388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.6994 YYY= 3.9130 ZZZ= 0.4028 XYY= -4.7072 XXY= 24.3267 XXZ= -6.5135 XZZ= 0.7184 YZZ= 2.3703 YYZ= -1.5041 XYZ= 2.9315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2058.8173 YYYY= -482.3425 ZZZZ= -426.6674 XXXY= -41.6345 XXXZ= 32.8484 YYYX= -16.9622 YYYZ= -1.9733 ZZZX= -2.6282 ZZZY= -0.1962 XXYY= -450.0794 XXZZ= -445.1785 YYZZ= -158.2447 XXYZ= -9.0290 YYXZ= 5.2312 ZZXY= -7.1028 N-N= 6.684991743899D+02 E-N=-3.336525271368D+03 KE= 8.453011037673D+02 Exact polarizability: 131.938 -4.623 133.466 0.088 0.281 113.883 Approx polarizability: 132.644 -8.372 152.257 1.084 0.910 121.901 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.4915 -2.3009 -0.0030 -0.0030 0.0015 8.1159 Low frequencies --- 24.0059 67.9333 122.4335 Diagonal vibrational polarizability: 40.5419572 28.6882983 175.5140203 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 -- 22.9996 67.9292 122.4290 Red. masses -- 3.6846 3.6433 3.0198 Frc consts -- 0.0011 0.0099 0.0267 IR Inten -- 2.5524 4.0151 1.8352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.03 0.03 0.03 2 6 0.00 -0.09 -0.08 -0.02 -0.14 -0.07 -0.06 0.06 0.17 3 6 -0.00 -0.07 -0.07 -0.02 -0.14 -0.06 -0.03 -0.11 0.07 4 6 -0.01 -0.01 -0.04 -0.03 -0.03 0.01 -0.01 -0.04 0.00 5 6 -0.04 0.13 -0.08 -0.14 -0.04 0.03 0.05 -0.02 -0.02 6 1 -0.04 0.17 -0.06 -0.14 0.08 0.06 0.07 0.06 -0.09 7 1 -0.05 0.13 -0.18 -0.27 -0.09 0.06 -0.03 -0.05 0.00 8 1 -0.04 0.18 -0.04 -0.08 -0.14 -0.00 0.14 -0.07 0.01 9 6 -0.01 -0.07 -0.09 -0.05 0.09 0.07 -0.13 0.00 -0.08 10 1 -0.01 -0.02 -0.07 -0.05 0.16 0.10 -0.10 0.05 -0.17 11 1 0.02 -0.17 -0.06 0.01 0.12 0.05 -0.21 -0.00 -0.06 12 1 -0.04 -0.08 -0.20 -0.14 0.07 0.10 -0.18 -0.01 -0.05 13 17 0.03 0.00 0.12 0.14 0.02 -0.02 0.11 -0.01 -0.02 14 1 0.03 -0.10 -0.06 0.04 -0.18 -0.05 -0.06 -0.26 0.13 15 1 -0.04 -0.08 -0.10 -0.07 -0.15 -0.10 -0.02 -0.12 -0.09 16 1 0.05 -0.17 -0.05 0.04 -0.22 -0.05 -0.11 0.24 0.11 17 1 -0.04 -0.10 -0.16 -0.10 -0.16 -0.14 -0.09 0.06 0.37 18 6 0.01 -0.11 -0.07 -0.06 0.16 0.07 -0.15 0.02 -0.09 19 1 0.00 -0.04 -0.01 -0.05 0.24 0.10 -0.11 0.08 -0.19 20 1 -0.03 -0.12 -0.24 -0.16 0.14 0.13 -0.20 0.01 -0.14 21 1 0.05 -0.27 -0.02 0.02 0.20 0.04 -0.23 -0.04 -0.06 22 6 -0.06 0.21 -0.07 -0.15 -0.01 0.03 0.13 0.05 -0.01 23 1 -0.07 0.27 -0.02 -0.14 0.15 0.05 0.14 -0.08 -0.08 24 1 -0.07 0.30 -0.01 -0.08 -0.15 -0.01 0.12 0.15 0.05 25 1 -0.09 0.21 -0.23 -0.33 -0.06 0.07 0.27 0.08 -0.03 26 8 0.03 0.00 0.20 0.14 0.03 -0.04 -0.05 0.03 0.02 27 1 0.03 0.07 0.24 0.14 0.13 0.00 0.01 0.03 -0.16 4 5 6 A A A Frequencies -- 137.0540 196.5314 234.8136 Red. masses -- 2.5275 3.6077 1.0560 Frc consts -- 0.0280 0.0821 0.0343 IR Inten -- 0.7646 1.0837 2.1649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 -0.11 0.02 -0.04 -0.01 -0.00 -0.01 2 6 -0.00 -0.15 0.01 -0.07 0.04 -0.06 -0.01 -0.01 -0.02 3 6 -0.03 0.06 0.14 0.02 0.08 0.06 -0.00 0.01 0.01 4 6 -0.00 0.03 0.03 0.06 -0.02 0.03 0.01 0.00 0.01 5 6 0.14 0.05 0.00 0.17 -0.05 0.02 0.03 -0.01 0.01 6 1 0.15 -0.08 -0.06 0.17 -0.27 -0.00 0.02 -0.10 0.02 7 1 0.28 0.09 -0.02 0.39 0.02 0.02 0.12 0.02 -0.01 8 1 0.11 0.14 0.05 0.07 0.06 0.03 -0.03 0.05 0.00 9 6 -0.09 0.01 -0.07 0.04 -0.05 -0.02 0.01 0.00 0.00 10 1 -0.07 0.05 -0.15 0.04 -0.03 -0.02 0.00 0.03 0.03 11 1 -0.16 -0.05 -0.04 0.03 -0.10 0.00 0.03 -0.02 0.01 12 1 -0.12 0.00 -0.10 0.03 -0.05 -0.07 -0.02 -0.00 -0.02 13 17 -0.05 0.03 0.01 0.14 -0.01 0.03 0.01 0.00 0.01 14 1 -0.06 0.26 0.07 0.01 0.22 0.00 -0.00 0.05 -0.01 15 1 -0.07 0.06 0.37 0.10 0.11 0.18 0.00 0.02 0.05 16 1 -0.01 -0.37 0.09 -0.09 -0.05 -0.02 -0.00 -0.03 -0.01 17 1 -0.00 -0.16 -0.22 -0.08 0.03 -0.14 -0.01 -0.01 -0.04 18 6 -0.09 0.04 -0.05 -0.03 -0.02 0.01 -0.01 0.02 0.01 19 1 -0.06 0.08 -0.13 -0.05 -0.18 -0.01 -0.01 0.40 0.25 20 1 -0.14 0.03 0.00 0.11 0.00 0.10 -0.34 -0.04 -0.30 21 1 -0.14 0.07 -0.06 -0.09 0.09 -0.02 0.28 -0.30 0.08 22 6 0.02 -0.03 -0.02 -0.20 0.02 -0.02 -0.03 -0.02 0.00 23 1 0.05 0.14 -0.08 -0.19 0.19 -0.00 -0.10 -0.33 0.13 24 1 0.14 -0.15 -0.00 -0.13 -0.10 -0.05 -0.27 0.19 -0.03 25 1 -0.15 -0.07 0.02 -0.38 -0.02 0.00 0.28 0.05 -0.08 26 8 0.14 -0.03 -0.02 -0.20 0.01 -0.05 -0.00 -0.00 -0.02 27 1 0.14 0.05 0.01 -0.25 -0.07 0.09 0.03 0.01 -0.13 7 8 9 A A A Frequencies -- 256.1732 261.2063 275.5188 Red. masses -- 1.1070 1.3082 1.7517 Frc consts -- 0.0428 0.0526 0.0783 IR Inten -- 0.0542 0.2034 3.2083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.02 2 6 -0.00 -0.00 0.01 0.00 -0.03 -0.03 -0.01 -0.05 -0.00 3 6 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.03 0.02 4 6 -0.01 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 5 6 -0.04 0.01 -0.00 -0.00 -0.05 0.01 -0.04 0.09 -0.02 6 1 -0.08 -0.30 0.14 0.00 -0.06 -0.01 -0.03 0.24 -0.01 7 1 0.28 0.12 -0.12 -0.00 -0.06 0.06 -0.18 0.05 -0.08 8 1 -0.32 0.25 -0.03 0.02 -0.09 -0.00 0.03 0.06 0.01 9 6 0.03 -0.02 0.02 -0.08 0.02 -0.03 0.13 -0.09 0.03 10 1 -0.01 0.32 0.28 -0.07 0.13 -0.05 0.10 -0.33 0.03 11 1 0.35 -0.31 0.09 -0.08 -0.02 -0.01 0.06 0.00 0.01 12 1 -0.24 -0.08 -0.31 -0.18 -0.00 -0.06 0.36 -0.03 0.10 13 17 0.01 0.00 -0.03 0.01 -0.01 0.03 0.02 0.01 -0.04 14 1 -0.01 -0.02 -0.00 -0.02 0.07 -0.01 -0.03 0.11 -0.01 15 1 -0.01 -0.01 -0.01 -0.01 0.01 0.07 -0.00 0.03 0.11 16 1 -0.00 0.01 0.01 0.02 -0.11 -0.01 0.02 -0.16 0.03 17 1 -0.00 -0.00 0.03 -0.02 -0.03 -0.12 -0.02 -0.06 -0.12 18 6 -0.02 0.01 -0.00 0.07 0.02 0.04 -0.12 0.04 -0.01 19 1 -0.02 -0.05 -0.07 0.05 -0.27 -0.07 -0.08 -0.06 -0.20 20 1 0.01 0.02 0.07 0.31 0.06 0.28 -0.06 0.05 0.16 21 1 -0.09 0.07 -0.01 -0.08 0.27 -0.04 -0.29 0.20 -0.05 22 6 0.03 -0.00 0.01 0.01 0.03 -0.03 0.01 -0.03 0.02 23 1 0.03 -0.02 -0.01 -0.06 -0.33 0.11 -0.04 -0.31 0.08 24 1 0.04 0.00 0.02 -0.27 0.33 -0.03 -0.18 0.17 0.01 25 1 0.05 -0.00 0.02 0.40 0.13 -0.16 0.30 0.04 -0.04 26 8 0.00 -0.00 0.02 0.01 0.02 -0.03 -0.01 -0.01 0.04 27 1 0.01 0.01 0.01 0.00 0.01 -0.02 -0.06 -0.01 0.18 10 11 12 A A A Frequencies -- 285.0800 290.3607 311.0043 Red. masses -- 1.1639 1.0917 1.8519 Frc consts -- 0.0557 0.0542 0.1055 IR Inten -- 23.0100 117.2775 1.5925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.00 2 6 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 3 6 0.00 -0.06 -0.03 0.00 -0.02 -0.02 0.04 -0.09 -0.04 4 6 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.05 0.01 0.00 5 6 0.04 0.02 -0.02 0.01 -0.02 -0.01 0.15 0.04 -0.02 6 1 0.00 -0.32 0.07 -0.01 -0.19 0.04 0.21 0.26 -0.21 7 1 0.39 0.14 -0.12 0.17 0.03 -0.03 -0.05 -0.03 0.06 8 1 -0.21 0.26 -0.01 -0.11 0.08 -0.02 0.41 -0.10 0.08 9 6 0.01 0.05 0.03 -0.02 0.03 0.00 0.05 0.10 0.06 10 1 0.02 -0.19 -0.11 -0.01 -0.04 -0.07 0.03 0.36 0.24 11 1 -0.17 0.30 -0.04 -0.10 0.14 -0.03 0.29 0.01 0.06 12 1 0.20 0.10 0.30 0.03 0.05 0.11 -0.18 0.05 -0.05 13 17 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.01 0.00 14 1 0.04 -0.17 0.00 0.02 -0.06 -0.01 0.11 -0.24 0.01 15 1 -0.03 -0.08 -0.15 -0.00 -0.02 -0.07 -0.01 -0.11 -0.21 16 1 -0.00 0.04 -0.02 0.00 0.03 -0.02 0.01 0.06 -0.02 17 1 -0.02 -0.01 0.06 -0.00 0.00 0.01 -0.02 -0.02 0.09 18 6 -0.01 -0.01 0.00 -0.01 0.03 -0.01 -0.06 0.01 -0.02 19 1 -0.01 -0.11 -0.07 -0.00 0.08 0.00 -0.04 -0.04 -0.12 20 1 0.07 0.00 0.09 -0.07 0.02 -0.03 -0.03 0.01 0.05 21 1 -0.09 0.08 -0.02 0.03 0.00 -0.00 -0.15 0.07 -0.03 22 6 -0.03 0.01 0.00 0.03 -0.02 -0.01 -0.07 -0.01 -0.00 23 1 -0.04 -0.03 0.04 0.04 -0.05 -0.03 -0.10 -0.09 0.09 24 1 -0.07 0.06 -0.00 0.03 -0.01 -0.00 -0.17 0.07 -0.03 25 1 0.01 0.02 -0.03 0.08 -0.02 0.01 0.02 0.02 -0.05 26 8 0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.00 27 1 0.13 0.04 -0.34 -0.28 -0.08 0.85 -0.04 -0.02 0.12 13 14 15 A A A Frequencies -- 328.9424 341.9281 359.9417 Red. masses -- 3.1281 2.4235 3.3153 Frc consts -- 0.1994 0.1669 0.2531 IR Inten -- 18.4066 9.0037 19.4368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.02 -0.01 -0.01 -0.01 -0.04 -0.01 2 6 -0.03 -0.01 0.07 0.00 0.09 0.08 -0.02 -0.08 0.00 3 6 0.01 -0.08 0.11 -0.01 0.02 0.02 0.00 -0.13 -0.02 4 6 -0.00 -0.02 0.12 -0.01 0.01 0.01 -0.00 -0.01 0.04 5 6 -0.01 0.22 0.05 -0.02 -0.06 0.04 0.06 -0.09 0.07 6 1 -0.01 0.32 0.07 -0.02 -0.10 0.05 0.08 -0.14 -0.00 7 1 -0.03 0.23 -0.21 -0.00 -0.06 0.12 0.08 -0.09 0.22 8 1 -0.01 0.39 0.19 -0.04 -0.11 -0.02 0.11 -0.18 0.04 9 6 -0.06 -0.05 0.07 0.01 -0.08 -0.04 0.04 -0.15 -0.03 10 1 -0.04 -0.07 0.01 0.01 -0.12 -0.05 0.03 -0.26 -0.02 11 1 -0.12 -0.07 0.09 -0.02 -0.16 -0.00 -0.01 -0.29 0.03 12 1 -0.04 -0.05 0.06 0.07 -0.06 -0.13 0.17 -0.12 -0.18 13 17 0.00 -0.06 -0.09 -0.00 0.07 -0.00 -0.04 0.18 -0.02 14 1 0.04 -0.14 0.14 -0.04 -0.06 0.05 0.11 -0.31 0.05 15 1 -0.00 -0.08 0.04 0.01 0.01 -0.06 -0.09 -0.16 -0.22 16 1 -0.11 0.04 0.06 -0.11 0.31 0.01 -0.00 -0.06 -0.00 17 1 -0.06 -0.02 0.15 0.08 0.11 0.31 -0.07 -0.09 0.03 18 6 0.12 -0.03 0.04 -0.00 -0.09 -0.09 0.03 0.05 0.09 19 1 0.07 -0.07 0.20 0.00 -0.22 -0.20 0.01 0.10 0.20 20 1 0.18 -0.02 -0.02 0.13 -0.07 -0.14 -0.04 0.04 0.18 21 1 0.26 -0.07 0.03 -0.16 -0.13 -0.05 0.16 0.13 0.04 22 6 -0.06 0.08 -0.06 -0.16 -0.03 0.02 0.06 0.08 -0.06 23 1 -0.07 0.12 0.03 -0.23 -0.13 0.26 0.09 0.17 -0.15 24 1 -0.10 0.17 -0.03 -0.37 0.02 -0.11 0.15 0.16 0.07 25 1 -0.07 0.08 -0.19 -0.09 -0.02 -0.02 0.02 0.08 -0.19 26 8 0.01 0.01 -0.13 0.17 0.01 -0.03 -0.06 -0.05 -0.04 27 1 -0.10 -0.05 0.19 0.11 0.12 0.22 -0.08 -0.11 -0.02 16 17 18 A A A Frequencies -- 404.6999 430.7929 453.2871 Red. masses -- 2.5009 2.7085 2.8296 Frc consts -- 0.2413 0.2961 0.3426 IR Inten -- 3.6958 10.1684 11.9095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 -0.02 0.04 -0.08 -0.06 0.05 0.04 0.08 2 6 -0.02 -0.02 -0.11 0.07 0.07 -0.05 0.09 -0.08 0.04 3 6 0.03 -0.06 -0.04 0.11 0.04 -0.03 0.12 -0.06 0.06 4 6 -0.01 -0.02 0.09 0.07 0.05 0.09 0.15 0.02 -0.01 5 6 0.04 0.04 0.08 -0.03 0.04 0.14 -0.08 -0.02 0.05 6 1 0.06 0.05 0.03 -0.06 0.05 0.26 -0.15 -0.02 0.32 7 1 0.05 0.05 0.05 -0.05 0.04 0.12 -0.13 -0.03 0.03 8 1 0.08 0.08 0.14 -0.11 0.03 0.06 -0.26 -0.07 -0.13 9 6 -0.07 -0.07 0.02 -0.07 -0.01 -0.08 0.05 0.07 -0.13 10 1 -0.05 -0.07 -0.08 -0.01 0.05 -0.30 0.09 0.13 -0.28 11 1 -0.17 -0.14 0.06 -0.28 -0.12 -0.01 -0.08 0.03 -0.10 12 1 -0.06 -0.07 -0.03 -0.11 -0.02 -0.15 -0.02 0.05 -0.12 13 17 -0.01 0.03 -0.03 -0.01 -0.04 -0.02 -0.04 0.00 0.00 14 1 0.17 -0.15 -0.01 0.21 -0.05 -0.01 0.10 -0.08 0.07 15 1 0.02 -0.07 -0.16 0.11 0.03 -0.13 0.07 -0.07 0.04 16 1 0.09 -0.19 -0.05 -0.02 0.23 -0.10 0.16 -0.28 0.11 17 1 -0.15 -0.05 -0.27 0.18 0.10 0.12 -0.04 -0.11 -0.15 18 6 0.05 -0.02 -0.09 -0.03 0.11 -0.01 -0.04 -0.03 -0.04 19 1 0.03 -0.12 -0.08 0.02 0.26 -0.10 0.00 -0.02 -0.18 20 1 0.18 -0.01 -0.22 -0.23 0.08 0.21 -0.03 -0.03 -0.17 21 1 -0.01 -0.13 -0.03 -0.02 0.30 -0.09 -0.20 -0.16 0.03 22 6 0.02 -0.12 0.07 -0.05 -0.04 -0.08 -0.03 0.06 0.12 23 1 0.02 -0.29 0.00 -0.07 -0.02 0.01 -0.05 0.10 0.24 24 1 0.01 -0.31 -0.08 -0.10 -0.02 -0.11 -0.10 0.09 0.09 25 1 0.11 -0.12 0.40 -0.07 -0.04 -0.13 -0.07 0.06 0.05 26 8 -0.03 0.13 0.08 -0.03 -0.10 0.13 -0.09 0.03 -0.12 27 1 0.00 0.16 -0.02 0.03 -0.09 -0.05 -0.15 -0.17 -0.05 19 20 21 A A A Frequencies -- 493.0671 517.6508 550.2713 Red. masses -- 3.3191 2.8846 2.8420 Frc consts -- 0.4754 0.4554 0.5070 IR Inten -- 27.2973 54.8683 15.0516 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.12 -0.12 0.02 -0.05 0.14 0.01 -0.01 2 6 -0.03 -0.05 0.11 -0.12 -0.04 0.03 0.07 -0.07 0.08 3 6 0.03 -0.08 0.17 -0.04 -0.03 0.05 -0.12 -0.01 -0.00 4 6 0.09 -0.13 -0.07 0.04 0.21 -0.01 -0.15 0.19 -0.02 5 6 -0.05 -0.04 -0.11 -0.01 0.01 0.08 0.01 -0.00 0.01 6 1 -0.08 0.05 0.05 -0.03 -0.05 0.17 0.05 -0.14 -0.17 7 1 -0.12 -0.05 -0.24 -0.03 -0.01 0.29 0.12 0.02 0.24 8 1 -0.12 -0.01 -0.14 -0.08 -0.16 -0.11 0.09 -0.08 0.00 9 6 0.06 0.04 -0.01 0.13 0.08 -0.13 0.01 -0.01 0.01 10 1 0.06 0.10 0.02 0.11 -0.00 -0.12 -0.05 -0.18 0.17 11 1 0.13 0.16 -0.07 0.08 -0.04 -0.08 0.09 -0.09 0.04 12 1 -0.03 0.02 0.12 0.25 0.11 -0.27 0.21 0.04 -0.12 13 17 -0.03 0.06 0.01 0.00 -0.06 0.00 0.02 -0.05 0.00 14 1 -0.15 0.05 0.12 0.03 -0.17 0.10 -0.12 -0.15 0.05 15 1 0.08 -0.07 0.33 -0.18 -0.07 -0.11 -0.31 -0.06 -0.12 16 1 -0.20 -0.00 0.10 -0.20 -0.04 0.04 0.09 -0.13 0.10 17 1 -0.12 -0.06 0.19 -0.16 -0.04 0.04 0.05 -0.07 -0.01 18 6 0.13 0.10 -0.07 0.00 -0.04 0.06 0.11 0.09 -0.13 19 1 0.10 0.10 0.04 -0.07 -0.16 0.27 0.15 0.18 -0.23 20 1 0.11 0.10 0.01 0.14 -0.02 0.04 0.01 0.08 -0.10 21 1 0.25 0.19 -0.14 0.15 -0.03 0.04 0.05 0.11 -0.12 22 6 -0.05 -0.08 -0.11 0.01 -0.04 -0.08 -0.02 0.01 0.04 23 1 -0.08 -0.15 -0.02 0.04 -0.14 -0.26 -0.07 0.07 0.27 24 1 -0.12 -0.22 -0.27 0.10 -0.07 -0.03 -0.16 -0.06 -0.12 25 1 -0.06 -0.10 0.06 0.11 -0.03 0.03 -0.14 -0.01 0.02 26 8 -0.07 0.03 0.13 0.05 0.05 0.03 -0.09 -0.02 0.01 27 1 -0.02 0.02 -0.02 0.07 0.23 0.06 -0.10 -0.23 -0.05 22 23 24 A A A Frequencies -- 762.1342 779.3729 835.8483 Red. masses -- 2.1023 1.8737 2.9996 Frc consts -- 0.7195 0.6706 1.2347 IR Inten -- 2.3918 2.0209 39.6613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.02 -0.01 0.01 0.05 -0.01 0.04 2 6 -0.12 -0.04 -0.09 0.12 -0.10 0.01 0.01 0.01 0.08 3 6 -0.05 -0.06 -0.04 0.03 -0.07 -0.05 -0.20 0.04 -0.12 4 6 0.01 -0.03 0.00 -0.03 0.03 -0.01 0.02 -0.19 -0.03 5 6 0.02 0.03 0.08 -0.01 0.02 0.03 0.03 0.04 0.21 6 1 0.02 0.04 0.07 0.01 -0.05 -0.07 0.04 0.12 0.21 7 1 0.02 0.03 0.07 0.06 0.03 0.12 0.03 0.05 0.02 8 1 0.03 0.03 0.09 0.05 -0.01 0.05 0.07 0.18 0.36 9 6 0.04 0.03 -0.05 -0.02 -0.00 0.01 0.10 0.03 -0.10 10 1 0.05 0.03 -0.07 -0.03 -0.05 0.03 0.14 0.20 -0.17 11 1 0.04 0.04 -0.05 -0.02 -0.03 0.02 0.12 0.20 -0.17 12 1 0.04 0.03 -0.03 0.04 0.01 -0.02 -0.10 -0.02 0.08 13 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.04 0.35 -0.20 -0.02 0.39 -0.22 -0.41 -0.04 -0.08 15 1 -0.05 -0.04 0.38 -0.07 -0.06 0.46 -0.13 0.05 -0.12 16 1 -0.16 0.37 -0.23 0.17 0.35 -0.16 0.17 -0.16 0.13 17 1 -0.18 -0.04 0.35 0.11 -0.09 0.46 0.05 0.01 -0.16 18 6 0.07 0.05 -0.08 -0.05 -0.04 0.06 0.00 -0.00 0.01 19 1 0.07 0.05 -0.08 -0.05 -0.06 0.04 0.01 0.01 -0.01 20 1 0.08 0.05 -0.08 -0.04 -0.04 0.04 -0.01 -0.00 -0.00 21 1 0.09 0.07 -0.10 -0.08 -0.07 0.07 -0.03 -0.03 0.03 22 6 0.02 0.06 0.16 -0.01 -0.03 -0.08 0.01 -0.04 -0.08 23 1 0.04 0.04 0.09 -0.01 -0.04 -0.09 -0.01 0.05 0.06 24 1 0.07 0.07 0.21 -0.01 -0.05 -0.10 -0.08 -0.04 -0.15 25 1 0.07 0.07 0.19 -0.01 -0.03 -0.07 -0.10 -0.06 -0.18 26 8 0.01 -0.09 -0.01 -0.04 0.13 -0.00 -0.01 0.05 0.00 27 1 0.02 -0.05 0.01 -0.06 0.02 -0.00 -0.01 -0.04 -0.02 25 26 27 A A A Frequencies -- 919.8449 928.4754 940.9857 Red. masses -- 1.9772 2.0525 1.7080 Frc consts -- 0.9857 1.0425 0.8911 IR Inten -- 1.2798 31.0416 12.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.02 0.08 -0.11 -0.08 -0.03 0.08 -0.08 2 6 -0.06 0.11 -0.06 -0.05 -0.04 -0.06 0.08 -0.02 0.06 3 6 0.06 -0.10 0.06 -0.06 0.05 0.02 0.01 0.01 -0.04 4 6 -0.09 -0.02 -0.01 0.04 0.01 0.02 0.01 -0.00 -0.04 5 6 -0.04 0.01 0.04 0.03 -0.02 -0.03 0.00 0.03 0.03 6 1 0.01 -0.08 -0.20 -0.01 0.08 0.15 -0.00 -0.04 0.03 7 1 0.10 0.05 0.11 -0.09 -0.05 -0.14 0.02 0.03 0.15 8 1 0.10 0.03 0.16 -0.08 -0.00 -0.10 0.00 -0.04 -0.03 9 6 0.00 0.06 -0.06 0.01 -0.01 0.02 -0.01 -0.04 0.01 10 1 -0.07 -0.13 0.14 0.04 0.06 -0.07 -0.01 0.04 0.03 11 1 0.17 0.02 -0.07 -0.07 -0.02 0.03 0.03 0.07 -0.04 12 1 0.22 0.10 -0.13 -0.07 -0.03 0.03 -0.09 -0.05 0.12 13 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.04 0.08 -0.00 0.04 -0.11 0.07 -0.08 0.01 -0.03 15 1 0.27 -0.04 0.20 -0.19 0.01 -0.15 -0.00 0.01 -0.00 16 1 0.00 -0.07 -0.00 -0.25 0.08 -0.09 0.10 -0.04 0.07 17 1 -0.29 0.06 -0.21 0.07 -0.01 0.09 0.09 -0.02 0.01 18 6 -0.03 -0.08 0.08 -0.02 -0.12 0.00 -0.09 -0.03 -0.02 19 1 0.04 0.11 -0.09 0.02 0.17 0.04 -0.21 -0.14 0.39 20 1 -0.26 -0.11 0.20 -0.36 -0.16 0.43 0.07 -0.00 0.14 21 1 -0.15 0.01 0.07 0.13 0.24 -0.16 0.28 0.12 -0.14 22 6 0.06 0.02 -0.04 0.06 0.04 0.07 0.02 0.11 0.01 23 1 -0.02 0.03 0.27 -0.00 0.05 0.33 -0.04 -0.16 0.09 24 1 -0.15 -0.12 -0.30 -0.09 -0.06 -0.13 -0.07 -0.24 -0.31 25 1 -0.10 -0.02 0.05 -0.06 0.01 0.14 0.05 0.08 0.53 26 8 0.02 -0.03 -0.00 -0.01 0.14 -0.01 0.01 -0.09 -0.01 27 1 0.01 -0.08 0.00 -0.04 0.01 0.01 0.01 -0.02 0.02 28 29 30 A A A Frequencies -- 954.1687 966.6005 1001.7524 Red. masses -- 1.5091 1.8340 1.5026 Frc consts -- 0.8095 1.0096 0.8884 IR Inten -- 1.3297 18.7670 0.9955 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.06 0.11 0.04 0.03 0.04 -0.01 2 6 -0.05 0.02 -0.01 -0.06 -0.01 0.00 0.06 -0.02 -0.08 3 6 -0.00 -0.02 -0.01 -0.07 0.01 -0.06 -0.06 0.02 0.09 4 6 0.06 0.04 -0.08 0.08 0.05 0.06 -0.02 -0.03 -0.00 5 6 0.05 0.10 0.01 0.03 -0.05 -0.07 0.04 -0.02 0.02 6 1 -0.03 -0.08 0.32 -0.00 0.10 0.09 -0.00 0.12 0.20 7 1 -0.05 0.03 0.41 -0.09 -0.07 -0.26 -0.09 -0.05 -0.16 8 1 -0.13 -0.26 -0.41 -0.07 0.02 -0.09 -0.08 0.06 -0.00 9 6 -0.06 -0.10 0.02 0.03 0.00 0.08 -0.02 0.01 -0.05 10 1 -0.09 0.05 0.20 0.13 0.09 -0.28 -0.08 -0.07 0.18 11 1 0.13 0.20 -0.12 -0.32 -0.20 0.21 0.20 0.11 -0.12 12 1 -0.22 -0.14 0.35 -0.08 -0.02 -0.11 0.08 0.03 0.04 13 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.04 -0.03 -0.00 0.10 -0.09 0.05 -0.16 0.15 15 1 -0.02 -0.02 0.05 -0.24 -0.02 0.06 -0.18 -0.02 -0.11 16 1 -0.04 -0.01 -0.00 0.05 0.07 -0.04 -0.09 0.15 -0.13 17 1 -0.16 -0.00 -0.02 -0.27 -0.05 0.08 0.20 0.02 0.10 18 6 0.02 -0.00 0.03 -0.01 0.02 0.07 0.02 -0.00 0.06 19 1 0.06 0.05 -0.12 0.01 -0.05 -0.07 0.10 0.06 -0.22 20 1 -0.05 -0.01 -0.03 0.05 0.02 -0.12 -0.09 -0.02 -0.07 21 1 -0.13 -0.06 0.08 -0.21 -0.17 0.18 -0.27 -0.13 0.16 22 6 0.01 -0.02 -0.02 0.04 0.01 -0.08 -0.06 0.06 -0.02 23 1 0.00 0.05 0.05 -0.02 -0.02 0.15 -0.02 -0.21 -0.33 24 1 -0.03 0.02 -0.03 -0.13 -0.14 -0.33 0.12 -0.12 -0.02 25 1 -0.05 -0.03 -0.12 -0.07 -0.02 0.05 0.17 0.08 0.33 26 8 0.00 -0.00 0.00 0.01 -0.07 -0.00 0.00 -0.02 -0.01 27 1 0.00 -0.03 -0.01 0.00 -0.17 -0.01 -0.02 -0.15 -0.02 31 32 33 A A A Frequencies -- 1030.7364 1055.1817 1082.4524 Red. masses -- 1.2793 1.4878 2.5091 Frc consts -- 0.8008 0.9760 1.7322 IR Inten -- 0.1629 9.6263 8.8575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.02 0.03 -0.02 0.03 2 6 0.01 -0.00 -0.03 0.03 0.06 0.06 -0.15 -0.14 0.14 3 6 -0.01 0.00 0.01 -0.03 -0.06 -0.06 0.15 0.14 -0.14 4 6 -0.01 -0.00 -0.00 0.04 0.02 -0.03 -0.02 -0.01 -0.04 5 6 0.07 -0.03 0.02 0.07 -0.02 0.01 0.00 -0.03 0.04 6 1 -0.00 0.18 0.34 -0.00 0.14 0.32 0.02 0.08 -0.00 7 1 -0.14 -0.08 -0.24 -0.11 -0.06 -0.15 0.00 -0.01 -0.13 8 1 -0.14 0.06 -0.06 -0.12 0.02 -0.10 0.02 0.11 0.16 9 6 -0.07 0.03 -0.03 -0.06 0.04 0.04 -0.07 0.01 -0.03 10 1 -0.17 -0.23 0.29 -0.10 -0.21 0.10 -0.15 -0.15 0.22 11 1 0.20 -0.01 -0.05 -0.05 -0.20 0.13 0.16 0.03 -0.07 12 1 0.23 0.10 -0.08 0.20 0.09 -0.19 0.12 0.05 -0.00 13 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.10 0.01 0.00 -0.19 0.13 -0.12 0.29 0.10 -0.13 15 1 -0.02 -0.00 -0.01 0.05 -0.03 0.16 0.27 0.16 -0.25 16 1 0.07 0.06 -0.06 0.22 -0.13 0.11 -0.30 -0.11 0.14 17 1 0.04 0.01 0.02 -0.12 0.02 -0.14 -0.19 -0.14 0.22 18 6 -0.06 0.04 -0.02 0.05 -0.06 -0.03 0.05 0.00 0.02 19 1 -0.16 -0.20 0.23 0.12 0.21 -0.11 0.09 0.07 -0.13 20 1 0.23 0.08 -0.12 -0.23 -0.09 0.22 -0.05 -0.01 -0.01 21 1 0.13 -0.06 -0.01 0.05 0.19 -0.13 -0.09 -0.02 0.05 22 6 0.06 -0.04 0.01 -0.05 0.01 -0.01 -0.01 0.04 -0.03 23 1 0.01 0.14 0.30 -0.00 -0.08 -0.23 -0.03 -0.11 -0.06 24 1 -0.12 0.05 -0.07 0.09 -0.00 0.09 0.01 -0.11 -0.12 25 1 -0.14 -0.06 -0.21 0.08 0.03 0.08 0.03 0.03 0.17 26 8 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.00 27 1 -0.00 -0.01 -0.00 0.02 0.17 0.02 -0.03 -0.20 -0.03 34 35 36 A A A Frequencies -- 1117.6056 1168.4326 1171.7288 Red. masses -- 1.4246 1.5608 2.0305 Frc consts -- 1.0484 1.2555 1.6425 IR Inten -- 152.8811 45.9456 25.6549 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.02 -0.10 0.01 -0.09 -0.07 0.02 0.12 2 6 -0.02 -0.01 -0.02 0.05 -0.05 0.01 -0.00 -0.04 0.00 3 6 -0.03 -0.01 -0.01 0.02 0.03 0.00 -0.04 0.06 0.01 4 6 0.04 -0.08 -0.02 0.03 -0.02 -0.07 -0.02 -0.13 0.15 5 6 0.00 0.08 -0.02 -0.01 0.01 0.03 -0.01 0.07 -0.08 6 1 -0.01 -0.13 0.02 0.01 0.00 -0.03 -0.04 -0.22 0.01 7 1 0.03 0.06 0.31 0.04 0.02 0.04 -0.02 0.03 0.30 8 1 0.01 -0.17 -0.20 0.04 0.02 0.07 -0.00 -0.23 -0.31 9 6 -0.02 0.08 0.06 -0.02 0.01 0.03 0.01 0.06 -0.04 10 1 -0.02 -0.18 -0.06 -0.03 -0.08 0.01 -0.01 -0.05 -0.00 11 1 -0.13 -0.28 0.20 -0.05 -0.09 0.07 0.13 -0.01 -0.04 12 1 0.20 0.12 -0.29 0.04 0.02 -0.07 0.17 0.09 -0.11 13 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.27 -0.06 0.02 -0.14 -0.07 0.04 0.40 -0.01 0.02 15 1 0.28 0.06 -0.05 -0.03 0.01 -0.06 -0.07 0.05 -0.10 16 1 -0.24 -0.03 0.01 -0.14 0.01 -0.00 0.37 0.12 -0.08 17 1 0.26 0.04 -0.04 0.14 -0.03 0.07 -0.02 -0.04 0.13 18 6 -0.02 0.04 0.02 0.05 0.01 0.06 0.04 -0.02 -0.04 19 1 -0.05 -0.12 0.03 0.14 0.07 -0.25 0.08 0.14 -0.06 20 1 0.13 0.06 -0.13 -0.09 -0.01 -0.12 -0.06 -0.03 0.08 21 1 -0.03 -0.12 0.08 -0.26 -0.10 0.16 0.07 0.14 -0.11 22 6 -0.01 0.03 0.00 0.07 0.00 0.02 0.03 0.01 -0.05 23 1 -0.00 -0.05 -0.04 0.02 0.11 0.30 -0.02 -0.04 0.10 24 1 0.03 -0.05 -0.02 -0.11 0.02 -0.11 -0.08 -0.08 -0.20 25 1 0.04 0.03 0.11 -0.11 -0.03 -0.01 -0.08 -0.02 0.02 26 8 0.00 0.03 0.01 -0.04 -0.04 -0.01 -0.00 -0.02 -0.02 27 1 -0.04 -0.28 -0.04 0.07 0.68 0.08 0.02 0.21 0.03 37 38 39 A A A Frequencies -- 1198.0971 1230.2969 1258.4554 Red. masses -- 2.0536 2.7506 2.0865 Frc consts -- 1.7368 2.4530 1.9469 IR Inten -- 11.2887 12.9263 33.6493 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.18 -0.08 -0.06 -0.04 0.20 0.03 -0.12 -0.10 2 6 0.04 -0.05 -0.00 -0.03 0.00 -0.10 0.02 0.08 0.05 3 6 0.01 0.09 0.01 0.01 0.03 0.09 -0.03 -0.00 -0.06 4 6 0.05 -0.08 -0.05 0.19 0.03 -0.17 0.16 -0.01 0.12 5 6 -0.03 0.03 0.01 -0.09 -0.02 0.06 -0.07 -0.00 -0.03 6 1 -0.01 -0.08 -0.07 0.00 0.01 -0.28 -0.01 -0.12 -0.27 7 1 0.06 0.05 0.14 0.21 0.08 -0.01 0.12 0.05 -0.00 8 1 0.08 -0.04 0.03 0.19 0.10 0.35 0.12 -0.07 0.05 9 6 -0.03 0.04 0.02 -0.07 -0.01 0.04 -0.07 0.00 -0.05 10 1 -0.05 -0.14 0.03 -0.12 -0.18 0.17 -0.14 -0.11 0.23 11 1 -0.00 -0.13 0.08 -0.03 -0.13 0.09 0.24 0.02 -0.10 12 1 0.11 0.06 -0.12 0.02 0.00 0.03 0.16 0.05 0.10 13 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.01 -0.11 0.08 -0.16 -0.15 0.16 0.08 0.08 -0.10 15 1 -0.32 0.01 -0.14 -0.26 -0.04 -0.08 -0.54 -0.11 0.15 16 1 -0.07 0.09 -0.04 0.18 0.14 -0.16 0.06 -0.12 0.12 17 1 -0.41 -0.12 0.17 -0.04 0.01 0.09 -0.26 0.01 -0.14 18 6 -0.04 -0.06 -0.00 0.01 -0.00 -0.06 -0.01 0.04 0.03 19 1 -0.07 0.01 0.16 0.02 0.09 0.01 -0.02 -0.13 -0.04 20 1 -0.12 -0.07 0.20 0.06 0.01 0.04 0.05 0.04 -0.12 21 1 0.02 0.07 -0.06 0.17 0.13 -0.14 -0.06 -0.14 0.11 22 6 -0.04 -0.09 0.05 0.03 0.02 -0.06 -0.02 0.03 0.02 23 1 0.04 0.16 -0.17 -0.02 -0.11 0.04 -0.02 -0.04 0.01 24 1 0.07 0.20 0.33 -0.07 -0.13 -0.24 0.07 -0.03 0.05 25 1 0.07 -0.03 -0.30 -0.08 -0.02 0.04 0.06 0.04 0.15 26 8 0.00 -0.04 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 27 1 0.00 -0.07 -0.00 -0.01 -0.14 -0.01 0.01 0.10 0.01 40 41 42 A A A Frequencies -- 1287.8060 1343.9142 1357.7370 Red. masses -- 1.9433 1.4418 1.1945 Frc consts -- 1.8989 1.5342 1.2974 IR Inten -- 38.0900 12.5924 5.8177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.01 -0.00 0.01 -0.11 0.04 -0.06 -0.02 2 6 -0.02 -0.06 -0.00 -0.08 -0.01 0.05 0.03 -0.03 -0.02 3 6 -0.08 -0.03 -0.05 -0.08 -0.02 0.04 -0.05 0.03 0.03 4 6 0.13 0.07 0.13 0.04 0.01 -0.08 0.01 0.03 0.03 5 6 -0.04 -0.03 -0.03 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 6 1 0.01 -0.02 -0.22 -0.03 0.03 0.05 -0.00 0.02 0.00 7 1 0.08 0.02 -0.10 0.08 0.03 0.06 0.02 -0.00 -0.03 8 1 0.03 -0.03 0.02 0.09 0.04 0.12 -0.00 0.01 0.00 9 6 -0.04 -0.03 -0.05 -0.00 -0.00 0.02 -0.00 -0.01 -0.01 10 1 -0.10 0.03 0.19 -0.00 -0.04 -0.01 -0.00 0.06 0.03 11 1 0.17 0.08 -0.11 -0.04 -0.05 0.04 -0.00 0.03 -0.02 12 1 0.10 0.01 0.16 -0.04 -0.01 -0.01 0.03 -0.00 0.03 13 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.31 0.00 -0.04 0.54 0.11 -0.04 -0.26 -0.12 0.10 15 1 0.47 0.10 -0.01 0.19 0.04 -0.06 0.54 0.16 -0.16 16 1 -0.17 0.04 -0.02 0.61 0.08 -0.04 0.33 0.13 -0.11 17 1 0.51 0.04 0.00 0.28 0.06 -0.07 -0.53 -0.13 0.16 18 6 0.01 -0.04 -0.01 0.01 -0.00 0.03 -0.01 0.02 0.00 19 1 0.02 0.10 0.03 0.02 -0.04 -0.04 -0.03 -0.09 -0.01 20 1 -0.09 -0.05 0.10 -0.08 -0.02 -0.02 0.02 0.02 -0.02 21 1 -0.04 0.08 -0.04 -0.08 -0.03 0.05 0.04 -0.07 0.03 22 6 0.01 -0.04 0.01 -0.01 -0.01 0.00 -0.02 0.02 0.00 23 1 0.03 0.10 -0.03 -0.02 0.06 0.10 -0.01 -0.03 -0.02 24 1 -0.07 0.07 0.02 0.06 0.08 0.13 0.06 -0.04 0.03 25 1 -0.03 -0.03 -0.14 0.04 0.00 0.07 0.05 0.02 0.06 26 8 0.01 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 27 1 -0.00 -0.09 -0.02 -0.01 -0.16 -0.02 0.01 0.20 0.02 43 44 45 A A A Frequencies -- 1391.5248 1423.5618 1426.2305 Red. masses -- 1.6357 1.3118 1.4519 Frc consts -- 1.8661 1.5662 1.7401 IR Inten -- 72.4086 7.6031 5.8985 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.08 -0.03 -0.00 0.04 -0.06 -0.01 0.00 2 6 -0.04 -0.00 -0.01 0.04 0.01 -0.01 0.12 0.02 0.01 3 6 -0.05 -0.03 0.00 -0.03 -0.01 0.00 -0.11 -0.02 0.01 4 6 0.02 0.00 -0.03 0.01 0.00 -0.01 0.03 0.01 -0.04 5 6 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.00 6 1 -0.01 0.04 0.00 0.02 -0.00 -0.06 -0.00 0.08 -0.02 7 1 0.05 0.01 0.03 0.00 0.01 -0.06 0.09 0.03 0.03 8 1 0.03 0.02 0.05 -0.02 -0.04 -0.04 0.02 -0.00 0.03 9 6 -0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.02 0.04 10 1 0.00 -0.02 -0.01 0.02 0.04 -0.07 0.04 0.10 -0.16 11 1 -0.01 -0.02 0.02 0.05 0.05 -0.02 0.12 0.12 -0.04 12 1 -0.02 -0.01 -0.00 0.05 0.01 -0.06 0.13 0.02 -0.14 13 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.34 0.10 -0.07 0.11 0.02 -0.02 0.49 0.11 -0.08 15 1 0.08 0.00 0.01 0.06 0.01 0.01 0.24 0.05 -0.01 16 1 -0.25 -0.02 0.02 -0.20 -0.04 0.03 -0.41 -0.04 0.07 17 1 0.22 0.05 -0.06 -0.09 -0.01 0.01 -0.28 -0.05 -0.04 18 6 -0.05 0.01 -0.03 0.07 0.05 -0.08 0.00 -0.01 0.01 19 1 -0.06 0.03 0.09 -0.10 -0.21 0.35 0.02 0.02 -0.03 20 1 0.18 0.04 0.14 -0.29 -0.01 0.35 0.00 -0.01 -0.09 21 1 0.12 -0.11 0.00 -0.30 -0.29 0.12 -0.00 0.09 -0.03 22 6 -0.05 0.01 -0.02 -0.00 -0.02 -0.08 0.03 0.03 0.06 23 1 -0.03 -0.01 -0.09 -0.07 0.09 0.28 0.04 -0.17 -0.16 24 1 0.12 -0.14 0.01 0.10 0.22 0.19 -0.11 -0.14 -0.18 25 1 0.19 0.06 -0.04 0.01 -0.05 0.33 -0.16 -0.00 -0.27 26 8 -0.05 -0.04 -0.02 0.00 0.00 -0.00 0.01 0.01 0.00 27 1 0.06 0.70 0.08 -0.00 -0.04 -0.01 -0.01 -0.14 -0.01 46 47 48 A A A Frequencies -- 1428.3686 1440.9620 1445.3452 Red. masses -- 1.2580 1.2459 1.2439 Frc consts -- 1.5122 1.5242 1.5310 IR Inten -- 13.2262 9.2928 4.7874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.01 -0.00 0.01 0.02 0.01 -0.00 -0.00 2 6 0.03 0.00 -0.00 0.04 0.01 -0.01 -0.04 -0.01 -0.00 3 6 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 0.04 0.01 -0.01 4 6 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 0.01 5 6 -0.01 -0.04 -0.09 -0.01 -0.01 -0.03 -0.01 -0.04 -0.08 6 1 -0.09 0.19 0.32 -0.02 0.09 0.08 -0.08 0.20 0.29 7 1 0.12 -0.02 0.43 0.06 -0.00 0.14 0.13 -0.02 0.37 8 1 0.10 0.27 0.25 0.02 0.09 0.08 0.09 0.23 0.22 9 6 0.05 0.05 -0.06 -0.01 -0.01 0.01 -0.06 -0.05 0.05 10 1 -0.07 -0.21 0.27 0.01 0.04 -0.04 0.07 0.27 -0.25 11 1 -0.21 -0.27 0.10 0.04 0.03 -0.01 0.22 0.28 -0.11 12 1 -0.26 -0.04 0.30 0.05 0.01 -0.03 0.33 0.05 -0.27 13 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.04 -0.01 -0.01 0.07 -0.00 -0.01 -0.18 -0.09 0.04 15 1 0.05 0.02 0.03 0.06 0.02 0.02 -0.11 -0.02 0.07 16 1 -0.14 -0.02 0.02 -0.19 -0.06 0.04 0.11 0.02 -0.02 17 1 -0.08 -0.02 -0.00 -0.09 -0.02 0.04 0.10 0.02 -0.00 18 6 0.02 0.01 -0.02 -0.05 -0.04 0.05 0.01 0.01 -0.01 19 1 -0.02 -0.05 0.08 0.07 0.23 -0.23 -0.02 -0.05 0.05 20 1 -0.08 -0.00 0.07 0.27 0.01 -0.26 -0.05 0.00 0.08 21 1 -0.08 -0.05 0.03 0.21 0.26 -0.12 -0.04 -0.07 0.03 22 6 0.01 0.00 0.01 -0.01 -0.04 -0.09 -0.00 0.00 0.01 23 1 0.01 -0.04 -0.03 -0.08 0.19 0.32 0.01 -0.00 -0.05 24 1 -0.03 -0.01 -0.04 0.12 0.28 0.26 -0.02 -0.04 -0.03 25 1 -0.05 -0.01 -0.04 0.08 -0.05 0.41 0.01 0.01 -0.04 26 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.04 -0.00 -0.00 -0.05 -0.01 0.00 0.03 0.00 49 50 51 A A A Frequencies -- 1492.7310 1501.1403 1504.8672 Red. masses -- 1.0771 1.0569 1.0497 Frc consts -- 1.4140 1.4032 1.4007 IR Inten -- 0.0928 1.9354 0.2002 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 -0.01 0.01 2 6 -0.00 -0.03 0.04 -0.00 0.02 -0.03 -0.00 -0.00 -0.00 3 6 0.00 0.03 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.02 4 6 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 5 6 -0.02 -0.01 0.01 -0.03 -0.01 0.00 0.01 -0.00 0.00 6 1 0.00 0.20 0.01 -0.04 0.24 0.13 0.03 -0.02 -0.09 7 1 0.24 0.08 -0.07 0.37 0.12 -0.12 -0.10 -0.04 0.06 8 1 -0.00 -0.16 -0.10 0.13 -0.26 -0.09 -0.10 0.10 -0.00 9 6 0.02 0.00 0.01 0.03 0.00 0.02 -0.01 0.00 -0.00 10 1 -0.02 -0.15 0.07 -0.03 -0.22 0.11 0.01 0.05 -0.05 11 1 -0.06 0.15 -0.04 -0.10 0.28 -0.08 0.05 -0.09 0.03 12 1 -0.16 -0.04 -0.17 -0.24 -0.06 -0.30 0.06 0.02 0.10 13 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.08 -0.44 0.14 -0.04 0.08 -0.03 0.03 -0.18 0.06 15 1 0.05 0.06 0.46 -0.01 -0.01 -0.08 0.02 0.02 0.18 16 1 -0.03 0.35 -0.11 0.04 -0.30 0.09 -0.00 0.04 -0.02 17 1 -0.03 -0.04 -0.36 0.03 0.03 0.32 -0.01 -0.00 -0.04 18 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.03 -0.02 0.01 19 1 0.01 0.04 -0.04 -0.02 -0.09 0.08 -0.06 -0.02 0.32 20 1 0.05 0.01 0.05 -0.11 -0.02 -0.14 -0.11 -0.04 -0.36 21 1 0.03 -0.05 0.01 -0.06 0.13 -0.03 -0.32 0.36 -0.09 22 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.01 -0.01 23 1 -0.01 -0.09 0.01 0.01 0.15 0.02 -0.08 0.03 0.25 24 1 0.02 0.05 0.04 0.00 -0.10 -0.06 0.28 -0.30 0.01 25 1 -0.10 -0.02 0.02 0.18 0.04 -0.04 0.27 0.09 -0.20 26 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 52 53 54 A A A Frequencies -- 1508.4875 1511.3406 1514.2004 Red. masses -- 1.0468 1.0565 1.0601 Frc consts -- 1.4035 1.4218 1.4321 IR Inten -- 3.0684 0.2757 3.5858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.01 2 6 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.02 3 6 -0.00 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.01 0.02 4 6 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.04 -0.02 -0.01 5 6 0.01 -0.03 0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.02 6 1 0.07 0.28 -0.23 0.01 0.19 -0.03 -0.02 0.33 0.09 7 1 0.09 0.00 0.15 0.16 0.04 0.03 0.42 0.14 -0.12 8 1 -0.31 0.10 -0.13 -0.08 -0.04 -0.08 0.05 -0.28 -0.16 9 6 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.03 10 1 0.06 -0.27 -0.38 0.03 -0.19 -0.19 0.02 0.35 0.01 11 1 0.43 -0.18 0.03 0.22 -0.03 -0.01 -0.07 -0.29 0.10 12 1 -0.18 -0.02 0.17 -0.15 -0.02 0.02 0.32 0.07 0.32 13 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.02 -0.07 0.02 -0.13 0.21 -0.06 -0.04 0.14 -0.04 15 1 0.02 0.01 0.07 -0.03 -0.03 -0.24 -0.06 -0.03 -0.15 16 1 0.04 -0.07 0.02 0.06 0.05 -0.02 -0.03 0.15 -0.04 17 1 0.02 0.01 0.08 -0.01 -0.01 -0.04 -0.01 -0.01 -0.17 18 6 -0.00 0.02 0.01 -0.00 -0.03 -0.02 0.00 0.00 0.00 19 1 0.00 -0.19 -0.15 0.00 0.40 0.23 -0.00 -0.09 -0.03 20 1 -0.15 -0.01 0.02 0.33 0.03 0.06 -0.08 -0.01 -0.04 21 1 0.18 -0.04 -0.00 -0.31 -0.01 0.03 0.04 0.03 -0.01 22 6 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.00 -0.00 23 1 0.03 0.16 -0.07 -0.05 -0.32 0.08 -0.00 0.06 0.02 24 1 -0.10 0.01 -0.07 0.16 0.02 0.12 0.01 -0.03 -0.02 25 1 0.11 0.01 0.04 -0.24 -0.03 -0.06 0.07 0.01 -0.00 26 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1515.3100 1523.2054 1529.1925 Red. masses -- 1.0805 1.0690 1.0513 Frc consts -- 1.4618 1.4614 1.4484 IR Inten -- 8.5976 0.8094 3.7793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.04 -0.03 -0.01 0.02 -0.01 0.01 2 6 -0.02 0.03 -0.04 0.02 -0.00 0.01 -0.00 -0.00 -0.00 3 6 -0.01 0.02 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.00 5 6 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.02 6 1 0.02 0.09 -0.04 -0.00 -0.02 0.01 -0.12 -0.29 0.37 7 1 0.08 0.03 -0.03 -0.02 -0.00 -0.01 -0.01 0.04 -0.27 8 1 -0.05 -0.05 -0.07 0.02 -0.00 0.01 0.45 -0.21 0.16 9 6 -0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.02 0.01 10 1 0.01 0.21 0.04 0.00 -0.01 -0.01 0.05 -0.14 -0.31 11 1 -0.07 -0.16 0.06 0.01 -0.01 0.00 0.33 -0.17 0.03 12 1 0.19 0.04 0.17 -0.01 -0.00 0.01 -0.09 -0.01 0.19 13 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.13 -0.32 0.10 0.03 -0.01 0.01 -0.01 -0.10 0.04 15 1 0.05 0.05 0.35 0.01 0.01 0.01 0.05 0.02 0.10 16 1 0.12 -0.42 0.12 0.00 0.08 -0.02 -0.03 0.00 -0.00 17 1 0.05 0.05 0.44 -0.07 -0.02 -0.09 -0.01 -0.00 0.00 18 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 0.01 -0.00 0.00 19 1 0.01 0.21 0.07 0.04 0.37 0.07 -0.02 -0.02 0.09 20 1 0.19 0.02 0.10 0.33 0.05 0.22 -0.03 -0.01 -0.10 21 1 -0.10 -0.08 0.04 -0.16 -0.18 0.08 -0.08 0.10 -0.03 22 6 0.01 0.01 0.01 -0.02 -0.03 0.02 0.01 -0.01 0.00 23 1 0.01 -0.11 -0.07 0.07 0.50 -0.06 0.03 0.03 -0.10 24 1 -0.04 0.07 0.02 -0.19 -0.14 -0.22 -0.11 0.10 -0.02 25 1 -0.15 -0.03 0.01 0.46 0.09 0.02 -0.05 -0.02 0.09 26 8 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 27 1 -0.00 0.00 0.01 -0.01 -0.10 -0.01 0.00 0.04 0.00 58 59 60 A A A Frequencies -- 1531.9593 3041.3209 3046.6067 Red. masses -- 1.0696 1.0362 1.0418 Frc consts -- 1.4791 5.6472 5.6970 IR Inten -- 18.2600 24.4908 25.6175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 3 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.02 4 6 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 -0.04 -0.09 0.12 -0.00 -0.00 -0.00 -0.04 0.00 -0.01 7 1 0.00 0.01 -0.08 0.00 -0.00 -0.00 0.02 -0.07 -0.00 8 1 0.15 -0.07 0.05 0.00 0.00 -0.00 0.02 0.03 -0.03 9 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.01 -0.04 -0.08 0.00 -0.00 0.00 -0.03 0.00 -0.01 11 1 0.09 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 12 1 -0.03 -0.00 0.05 -0.00 0.00 0.00 0.01 -0.05 -0.00 13 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.03 -0.03 0.01 0.00 0.00 0.01 -0.01 -0.08 -0.19 15 1 0.01 0.01 0.04 -0.00 0.00 -0.00 -0.05 0.23 -0.01 16 1 -0.04 -0.08 0.03 0.00 0.02 0.04 0.02 0.09 0.24 17 1 0.01 0.00 0.08 0.01 -0.04 -0.00 0.04 -0.20 0.00 18 6 -0.02 0.01 -0.00 -0.03 -0.02 0.02 -0.02 -0.01 0.01 19 1 0.06 -0.00 -0.29 0.56 -0.10 0.16 0.24 -0.04 0.07 20 1 0.03 0.02 0.28 -0.08 0.47 -0.00 -0.03 0.20 -0.00 21 1 0.27 -0.27 0.06 -0.08 -0.17 -0.41 -0.04 -0.08 -0.19 22 6 -0.02 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.03 23 1 -0.12 -0.13 0.38 -0.31 0.04 -0.07 0.54 -0.07 0.12 24 1 0.41 -0.32 0.09 0.11 0.10 -0.13 -0.20 -0.18 0.23 25 1 0.14 0.07 -0.29 0.06 -0.25 -0.01 -0.10 0.42 0.02 26 8 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.01 -0.12 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 3052.0402 3053.5805 3060.5239 Red. masses -- 1.0482 1.0422 1.0557 Frc consts -- 5.7526 5.7255 5.8260 IR Inten -- 10.1415 15.1962 30.7822 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 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.05 3 6 0.01 -0.03 0.03 -0.01 0.02 -0.02 -0.00 0.01 -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 0.00 -0.00 -0.03 -0.02 -0.00 -0.02 -0.01 6 1 -0.01 0.00 -0.00 0.32 -0.02 0.07 0.20 -0.01 0.05 7 1 0.00 -0.01 -0.00 -0.16 0.52 0.03 -0.11 0.34 0.02 8 1 0.00 0.00 -0.01 -0.15 -0.16 0.19 -0.07 -0.08 0.09 9 6 0.01 0.03 -0.02 0.01 0.02 -0.01 -0.00 -0.01 0.00 10 1 -0.29 0.04 -0.08 -0.24 0.03 -0.07 0.07 -0.01 0.02 11 1 0.04 0.12 0.29 0.04 0.10 0.24 -0.01 -0.03 -0.07 12 1 0.11 -0.47 -0.00 0.09 -0.38 -0.00 -0.03 0.12 0.00 13 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.02 -0.14 -0.33 0.01 0.07 0.17 0.00 0.01 0.03 15 1 -0.12 0.54 -0.02 0.06 -0.26 0.01 0.03 -0.13 0.01 16 1 0.01 0.04 0.09 -0.01 -0.07 -0.18 0.05 0.24 0.63 17 1 0.02 -0.10 0.00 -0.02 0.13 -0.00 0.09 -0.49 0.00 18 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 1 -0.10 0.02 -0.03 0.08 -0.01 0.02 -0.11 0.02 -0.03 20 1 0.01 -0.09 0.00 -0.01 0.07 -0.00 0.01 -0.07 0.00 21 1 0.01 0.03 0.08 -0.01 -0.02 -0.06 0.01 0.02 0.06 22 6 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 23 1 -0.22 0.03 -0.05 0.15 -0.02 0.03 -0.12 0.01 -0.03 24 1 0.07 0.06 -0.08 -0.05 -0.04 0.05 0.05 0.04 -0.06 25 1 0.04 -0.17 -0.01 -0.03 0.11 0.01 0.02 -0.08 -0.00 26 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3060.8982 3090.8577 3104.8979 Red. masses -- 1.0482 1.0997 1.1015 Frc consts -- 5.7862 6.1898 6.2567 IR Inten -- 48.0155 3.5446 4.3830 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 0.02 -0.01 0.05 0.02 -0.00 0.01 0.01 3 6 0.01 -0.03 0.03 0.00 -0.05 -0.05 -0.00 0.01 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 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 0.26 -0.02 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.13 0.41 0.02 0.01 -0.04 -0.00 0.00 -0.01 -0.00 8 1 -0.13 -0.14 0.16 -0.02 -0.02 0.02 -0.00 -0.00 0.00 9 6 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.24 -0.03 0.07 0.02 0.00 0.01 -0.01 0.00 -0.00 11 1 -0.03 -0.09 -0.24 -0.01 -0.02 -0.04 0.00 0.00 0.01 12 1 -0.09 0.36 0.00 0.01 -0.03 0.00 -0.00 0.01 -0.00 13 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.02 -0.12 -0.28 0.04 0.23 0.61 -0.00 -0.02 -0.05 15 1 -0.11 0.47 -0.02 -0.09 0.37 -0.03 0.01 -0.06 0.00 16 1 -0.02 -0.09 -0.24 -0.03 -0.11 -0.31 -0.01 -0.03 -0.08 17 1 -0.02 0.13 0.00 0.10 -0.53 0.02 0.02 -0.12 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.03 -0.03 19 1 0.02 -0.00 0.01 -0.02 0.00 -0.01 0.46 -0.08 0.12 20 1 -0.00 0.01 -0.00 -0.01 0.05 -0.00 0.05 -0.39 -0.00 21 1 0.00 0.00 -0.00 0.01 0.01 0.03 0.03 0.10 0.22 22 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.05 -0.04 -0.00 23 1 -0.01 0.00 -0.00 0.04 -0.01 0.01 -0.47 0.05 -0.11 24 1 -0.01 -0.01 0.01 0.04 0.04 -0.05 -0.09 -0.10 0.12 25 1 0.00 -0.01 -0.00 -0.01 0.04 0.00 -0.10 0.48 0.03 26 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 3108.5199 3111.5031 3122.6294 Red. masses -- 1.1031 1.1012 1.1017 Frc consts -- 6.2800 6.2814 6.3291 IR Inten -- 55.6855 79.7259 21.0015 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 0.01 -0.05 -0.03 0.00 -0.03 -0.02 0.00 -0.01 -0.01 3 6 0.00 -0.04 -0.03 0.00 -0.02 -0.02 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 0.00 -0.00 -0.00 0.00 0.02 -0.02 0.01 6 1 0.02 -0.00 0.01 0.01 -0.00 0.00 -0.19 0.01 -0.04 7 1 -0.01 0.03 0.00 -0.01 0.02 0.00 -0.05 0.15 0.01 8 1 0.02 0.02 -0.02 0.01 0.01 -0.01 0.05 0.05 -0.06 9 6 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 0.04 0.01 10 1 0.04 -0.00 0.01 0.03 -0.00 0.01 0.26 -0.02 0.07 11 1 -0.01 -0.02 -0.07 -0.01 -0.02 -0.05 -0.04 -0.09 -0.24 12 1 0.01 -0.06 0.00 0.01 -0.05 0.00 0.08 -0.33 0.00 13 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.02 0.14 0.38 0.01 0.09 0.25 0.00 0.01 0.02 15 1 -0.07 0.29 -0.02 -0.04 0.20 -0.01 -0.00 0.01 -0.00 16 1 0.03 0.13 0.36 0.02 0.08 0.22 0.01 0.02 0.07 17 1 -0.08 0.45 -0.02 -0.06 0.32 -0.01 -0.02 0.09 -0.00 18 6 -0.03 0.03 -0.01 0.04 -0.01 0.03 -0.01 -0.06 -0.05 19 1 0.34 -0.05 0.09 -0.38 0.07 -0.10 0.07 -0.02 0.01 20 1 0.05 -0.37 0.00 -0.02 0.20 0.00 -0.08 0.50 -0.01 21 1 0.01 0.03 0.07 -0.05 -0.13 -0.31 0.10 0.22 0.57 22 6 -0.03 0.01 0.00 0.05 -0.03 -0.00 0.01 -0.00 -0.00 23 1 0.21 -0.02 0.05 -0.40 0.04 -0.10 -0.04 0.01 -0.01 24 1 0.07 0.07 -0.09 -0.07 -0.08 0.10 -0.03 -0.03 0.03 25 1 0.03 -0.15 -0.01 -0.09 0.44 0.03 -0.01 0.03 0.00 26 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3123.2608 3127.4974 3133.0263 Red. masses -- 1.1003 1.0980 1.1014 Frc consts -- 6.3236 6.3276 6.3695 IR Inten -- 67.2329 44.2597 44.5618 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 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.02 0.02 -0.01 -0.05 0.06 -0.03 0.00 -0.00 0.00 6 1 0.29 -0.01 0.07 0.62 -0.02 0.14 -0.01 0.00 -0.00 7 1 0.06 -0.21 -0.01 0.15 -0.50 -0.04 -0.00 0.01 0.00 8 1 -0.06 -0.05 0.07 -0.17 -0.15 0.20 0.00 0.00 -0.01 9 6 0.04 -0.05 -0.02 -0.02 0.03 0.02 0.00 -0.00 0.00 10 1 -0.37 0.03 -0.11 0.18 -0.01 0.05 -0.03 0.00 -0.01 11 1 0.06 0.12 0.33 -0.04 -0.10 -0.27 0.00 0.00 0.00 12 1 -0.11 0.46 -0.00 0.07 -0.30 0.00 -0.00 0.02 0.00 13 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.01 0.04 0.10 -0.00 -0.02 -0.05 0.01 0.04 0.11 15 1 -0.02 0.08 -0.00 0.01 -0.05 0.00 -0.01 0.04 -0.00 16 1 0.01 0.04 0.10 0.00 0.01 0.02 -0.00 0.00 0.01 17 1 -0.02 0.12 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 -0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.04 -0.02 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 20 1 -0.05 0.34 -0.01 0.00 -0.00 0.00 0.01 -0.04 0.00 21 1 0.07 0.15 0.38 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 22 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.07 -0.04 23 1 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.14 0.03 -0.04 24 1 -0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.47 -0.42 0.58 25 1 -0.01 0.05 0.00 0.00 -0.02 -0.00 0.11 -0.45 -0.04 26 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3144.0630 3153.7523 3725.6287 Red. masses -- 1.1044 1.1025 1.0661 Frc consts -- 6.4321 6.4608 8.7187 IR Inten -- 35.8643 30.9344 18.5209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -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 0.01 -0.00 0.07 0.04 -0.04 0.00 0.00 -0.00 6 1 0.04 -0.00 0.01 -0.48 0.03 -0.12 -0.00 -0.00 0.00 7 1 0.02 -0.05 -0.00 0.05 -0.11 -0.01 0.00 -0.00 -0.00 8 1 -0.03 -0.03 0.04 -0.43 -0.46 0.57 -0.00 -0.00 0.00 9 6 -0.06 -0.01 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.69 -0.08 0.18 -0.04 0.00 -0.01 -0.00 -0.00 0.00 11 1 0.08 0.25 0.63 -0.00 -0.01 -0.02 -0.00 0.00 0.00 12 1 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 13 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.01 0.03 -0.00 0.00 0.01 -0.00 0.00 0.00 15 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 0.01 0.02 0.01 0.02 0.06 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.01 0.03 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.02 27 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.17 0.29 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 164.09679 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 989.764320 3318.149775 3498.768246 X 0.999028 0.044064 0.001079 Y -0.044044 0.998924 -0.014517 Z -0.001718 0.014456 0.999894 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08751 0.02610 0.02476 Rotational constants (GHZ): 1.82340 0.54390 0.51582 Zero-point vibrational energy 632120.8 (Joules/Mol) 151.08049 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.09 97.73 176.15 197.19 282.76 (Kelvin) 337.84 368.58 375.82 396.41 410.17 417.76 447.47 473.27 491.96 517.88 582.27 619.81 652.18 709.41 744.78 791.72 1096.54 1121.34 1202.60 1323.45 1335.87 1353.87 1372.84 1390.72 1441.30 1483.00 1518.17 1557.41 1607.99 1681.11 1685.86 1723.79 1770.12 1810.64 1852.87 1933.59 1953.48 2002.09 2048.19 2052.03 2055.10 2073.22 2079.53 2147.71 2159.81 2165.17 2170.38 2174.48 2178.60 2180.19 2191.55 2200.17 2204.15 4375.78 4383.39 4391.21 4393.42 4403.41 4403.95 4447.05 4467.26 4472.47 4476.76 4492.77 4493.68 4499.77 4507.73 4523.61 4537.55 5360.35 Zero-point correction= 0.240762 (Hartree/Particle) Thermal correction to Energy= 0.253802 Thermal correction to Enthalpy= 0.254746 Thermal correction to Gibbs Free Energy= 0.201606 Sum of electronic and zero-point Energies= -850.290320 Sum of electronic and thermal Energies= -850.277281 Sum of electronic and thermal Enthalpies= -850.276336 Sum of electronic and thermal Free Energies= -850.329476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 159.263 48.791 111.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 30.819 Vibrational 157.486 42.829 39.828 Vibration 1 0.593 1.985 6.357 Vibration 2 0.598 1.970 4.212 Vibration 3 0.610 1.930 3.062 Vibration 4 0.614 1.916 2.845 Vibration 5 0.636 1.845 2.165 Vibration 6 0.655 1.788 1.842 Vibration 7 0.666 1.752 1.688 Vibration 8 0.669 1.744 1.654 Vibration 9 0.677 1.719 1.561 Vibration 10 0.683 1.701 1.503 Vibration 11 0.686 1.692 1.472 Vibration 12 0.700 1.653 1.357 Vibration 13 0.712 1.618 1.265 Vibration 14 0.721 1.592 1.203 Vibration 15 0.734 1.555 1.122 Vibration 16 0.770 1.460 0.946 Vibration 17 0.792 1.403 0.856 Vibration 18 0.812 1.354 0.786 Vibration 19 0.849 1.265 0.676 Vibration 20 0.873 1.211 0.615 Vibration 21 0.906 1.139 0.544 Q Log10(Q) Ln(Q) Total Bot 0.185187D-92 -92.732390 -213.524218 Total V=0 0.102420D+19 18.010387 41.470448 Vib (Bot) 0.184710-106 -106.733511 -245.762991 Vib (Bot) 1 0.900532D+01 0.954499 2.197815 Vib (Bot) 2 0.303698D+01 0.482442 1.110864 Vib (Bot) 3 0.166824D+01 0.222259 0.511771 Vib (Bot) 4 0.148478D+01 0.171663 0.395268 Vib (Bot) 5 0.101591D+01 0.006853 0.015780 Vib (Bot) 6 0.837003D+00 -0.077273 -0.177927 Vib (Bot) 7 0.759622D+00 -0.119402 -0.274934 Vib (Bot) 8 0.743152D+00 -0.128922 -0.296854 Vib (Bot) 9 0.699455D+00 -0.155240 -0.357453 Vib (Bot) 10 0.672592D+00 -0.172248 -0.396616 Vib (Bot) 11 0.658476D+00 -0.181460 -0.417828 Vib (Bot) 12 0.607652D+00 -0.216345 -0.498153 Vib (Bot) 13 0.568389D+00 -0.245354 -0.564948 Vib (Bot) 14 0.542389D+00 -0.265689 -0.611772 Vib (Bot) 15 0.509242D+00 -0.293076 -0.674832 Vib (Bot) 16 0.438895D+00 -0.357639 -0.823495 Vib (Bot) 17 0.404210D+00 -0.393393 -0.905822 Vib (Bot) 18 0.377308D+00 -0.423304 -0.974694 Vib (Bot) 19 0.335373D+00 -0.474472 -1.092512 Vib (Bot) 20 0.312491D+00 -0.505163 -1.163181 Vib (Bot) 21 0.285116D+00 -0.544978 -1.254858 Vib (V=0) 0.102156D+05 4.009266 9.231675 Vib (V=0) 1 0.951919D+01 0.978600 2.253310 Vib (V=0) 2 0.357786D+01 0.553624 1.274766 Vib (V=0) 3 0.224156D+01 0.350550 0.807172 Vib (V=0) 4 0.206671D+01 0.315280 0.725958 Vib (V=0) 5 0.163228D+01 0.212795 0.489979 Vib (V=0) 6 0.147497D+01 0.168784 0.388640 Vib (V=0) 7 0.140941D+01 0.149037 0.343171 Vib (V=0) 8 0.139570D+01 0.144792 0.333395 Vib (V=0) 9 0.135979D+01 0.133472 0.307330 Vib (V=0) 10 0.133808D+01 0.126483 0.291237 Vib (V=0) 11 0.132680D+01 0.122804 0.282766 Vib (V=0) 12 0.128692D+01 0.109551 0.252251 Vib (V=0) 13 0.125701D+01 0.099339 0.228737 Vib (V=0) 14 0.123769D+01 0.092612 0.213246 Vib (V=0) 15 0.121367D+01 0.084101 0.193650 Vib (V=0) 16 0.116530D+01 0.066439 0.152982 Vib (V=0) 17 0.114295D+01 0.058027 0.133613 Vib (V=0) 18 0.112639D+01 0.051688 0.119015 Vib (V=0) 19 0.110206D+01 0.042205 0.097180 Vib (V=0) 20 0.108962D+01 0.037275 0.085828 Vib (V=0) 21 0.107558D+01 0.031642 0.072859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.826236D+08 7.917104 18.229806 Rotational 0.121344D+07 6.084017 14.008967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012832 0.000005674 0.000020598 2 6 0.000014747 -0.000004559 -0.000016546 3 6 -0.000029087 -0.000008573 0.000024681 4 6 -0.000000284 -0.000009336 -0.000011639 5 6 0.000006361 -0.000011919 -0.000005170 6 1 -0.000000708 0.000006549 0.000001306 7 1 -0.000001053 0.000003142 0.000000663 8 1 -0.000000213 0.000004680 -0.000000628 9 6 -0.000006866 0.000002439 0.000003464 10 1 0.000005108 0.000005882 -0.000004763 11 1 0.000002237 -0.000002062 0.000001252 12 1 0.000006895 0.000001264 -0.000002862 13 17 0.000009917 0.000004636 0.000003695 14 1 0.000007084 -0.000003518 -0.000008392 15 1 0.000006393 -0.000005611 -0.000000888 16 1 -0.000008211 0.000001540 0.000010083 17 1 -0.000003556 0.000001988 0.000014922 18 6 0.000011413 -0.000005731 0.000004599 19 1 -0.000004119 -0.000003642 -0.000002296 20 1 -0.000003570 0.000000778 -0.000001009 21 1 -0.000001138 0.000001428 0.000002512 22 6 -0.000019357 0.000018717 0.000012895 23 1 -0.000000910 -0.000006493 -0.000002948 24 1 -0.000001264 -0.000004427 0.000001141 25 1 0.000001036 -0.000007096 -0.000003311 26 8 -0.000006234 0.000005001 -0.000067032 27 1 0.000002546 0.000009249 0.000025672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067032 RMS 0.000011504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025986 RMS 0.000006463 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 --- 0.00117 0.00197 0.00263 0.00311 0.00331 Eigenvalues --- 0.00387 0.00395 0.00482 0.03074 0.03626 Eigenvalues --- 0.03831 0.03953 0.04049 0.04172 0.04539 Eigenvalues --- 0.04596 0.04625 0.04650 0.04687 0.04760 Eigenvalues --- 0.04762 0.04858 0.06547 0.06890 0.07098 Eigenvalues --- 0.07159 0.07697 0.08017 0.10185 0.12409 Eigenvalues --- 0.12566 0.12625 0.12688 0.12763 0.12885 Eigenvalues --- 0.13025 0.13876 0.14088 0.14484 0.14576 Eigenvalues --- 0.14634 0.14869 0.16625 0.16930 0.17922 Eigenvalues --- 0.18813 0.19067 0.19290 0.21708 0.22984 Eigenvalues --- 0.26645 0.26993 0.27767 0.28637 0.29327 Eigenvalues --- 0.31000 0.33023 0.33284 0.33403 0.33521 Eigenvalues --- 0.33603 0.33712 0.33825 0.33853 0.33993 Eigenvalues --- 0.34154 0.34286 0.34334 0.34484 0.34648 Eigenvalues --- 0.34938 0.34964 0.35385 0.35719 0.49974 Angle between quadratic step and forces= 70.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055761 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91448 0.00002 0.00000 0.00001 0.00001 2.91449 R2 2.90367 -0.00001 0.00000 -0.00001 -0.00001 2.90365 R3 2.90360 -0.00001 0.00000 -0.00005 -0.00005 2.90355 R4 2.72811 0.00002 0.00000 0.00004 0.00004 2.72815 R5 2.89774 -0.00001 0.00000 -0.00004 -0.00004 2.89771 R6 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 R7 2.07088 0.00000 0.00000 0.00003 0.00003 2.07091 R8 2.90383 -0.00001 0.00000 -0.00004 -0.00004 2.90379 R9 2.07008 0.00001 0.00000 0.00002 0.00002 2.07010 R10 2.07445 -0.00000 0.00000 0.00001 0.00001 2.07446 R11 2.88575 -0.00000 0.00000 -0.00001 -0.00001 2.88575 R12 2.88767 0.00000 0.00000 0.00001 0.00001 2.88768 R13 3.57647 -0.00001 0.00000 -0.00006 -0.00006 3.57641 R14 2.06704 0.00000 0.00000 0.00001 0.00001 2.06704 R15 2.07341 -0.00000 0.00000 0.00001 0.00001 2.07342 R16 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R17 2.06697 -0.00000 0.00000 -0.00001 -0.00001 2.06696 R18 2.06728 0.00000 0.00000 0.00001 0.00001 2.06729 R19 2.07290 0.00000 0.00000 0.00001 0.00001 2.07291 R20 2.07338 0.00000 0.00000 0.00001 0.00001 2.07339 R21 2.07114 -0.00000 0.00000 -0.00000 -0.00000 2.07114 R22 2.06997 0.00000 0.00000 0.00001 0.00001 2.06998 R23 2.07341 0.00000 0.00000 0.00001 0.00001 2.07342 R24 2.06736 0.00000 0.00000 0.00001 0.00001 2.06737 R25 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 R26 1.83570 -0.00003 0.00000 -0.00006 -0.00006 1.83564 A1 1.91041 -0.00000 0.00000 -0.00002 -0.00002 1.91039 A2 1.96743 -0.00001 0.00000 -0.00003 -0.00003 1.96740 A3 1.84046 0.00002 0.00000 0.00016 0.00016 1.84062 A4 1.92333 0.00000 0.00000 -0.00005 -0.00005 1.92328 A5 1.90591 -0.00001 0.00000 -0.00005 -0.00005 1.90586 A6 1.91396 -0.00000 0.00000 0.00001 0.00001 1.91397 A7 2.00168 0.00001 0.00000 0.00009 0.00009 2.00177 A8 1.86664 -0.00000 0.00000 0.00004 0.00004 1.86668 A9 1.89073 0.00001 0.00000 0.00004 0.00004 1.89077 A10 1.91489 -0.00000 0.00000 -0.00000 -0.00000 1.91489 A11 1.91823 -0.00001 0.00000 -0.00006 -0.00006 1.91816 A12 1.86636 -0.00000 0.00000 -0.00012 -0.00012 1.86625 A13 2.04043 0.00001 0.00000 0.00003 0.00003 2.04046 A14 1.92513 0.00000 0.00000 0.00005 0.00005 1.92519 A15 1.89754 -0.00000 0.00000 -0.00000 -0.00000 1.89754 A16 1.88016 0.00000 0.00000 0.00005 0.00005 1.88021 A17 1.85235 -0.00000 0.00000 -0.00003 -0.00003 1.85233 A18 1.85898 -0.00000 0.00000 -0.00012 -0.00012 1.85887 A19 1.99204 -0.00001 0.00000 -0.00001 -0.00001 1.99203 A20 1.93105 0.00000 0.00000 0.00002 0.00002 1.93107 A21 1.88117 0.00001 0.00000 0.00002 0.00002 1.88118 A22 1.94347 0.00000 0.00000 -0.00001 -0.00001 1.94346 A23 1.85925 0.00000 0.00000 -0.00001 -0.00001 1.85924 A24 1.84855 -0.00001 0.00000 -0.00000 -0.00000 1.84854 A25 1.93359 0.00001 0.00000 0.00005 0.00005 1.93364 A26 1.89906 0.00000 0.00000 0.00004 0.00004 1.89910 A27 1.95856 0.00000 0.00000 0.00002 0.00002 1.95858 A28 1.88829 -0.00000 0.00000 -0.00003 -0.00003 1.88826 A29 1.89301 -0.00000 0.00000 -0.00003 -0.00003 1.89298 A30 1.88960 -0.00000 0.00000 -0.00004 -0.00004 1.88956 A31 1.94125 0.00000 0.00000 0.00001 0.00001 1.94126 A32 1.94334 0.00000 0.00000 0.00001 0.00001 1.94335 A33 1.90057 0.00000 0.00000 0.00004 0.00004 1.90061 A34 1.89925 -0.00000 0.00000 -0.00001 -0.00001 1.89924 A35 1.88876 -0.00000 0.00000 -0.00003 -0.00003 1.88873 A36 1.88917 -0.00000 0.00000 -0.00002 -0.00002 1.88915 A37 1.92896 0.00000 0.00000 0.00001 0.00001 1.92897 A38 1.94317 0.00000 0.00000 0.00004 0.00004 1.94321 A39 1.92749 -0.00000 0.00000 -0.00000 -0.00000 1.92749 A40 1.88106 -0.00000 0.00000 -0.00004 -0.00004 1.88103 A41 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A42 1.89311 -0.00000 0.00000 -0.00001 -0.00001 1.89311 A43 1.92337 0.00001 0.00000 0.00004 0.00004 1.92340 A44 1.94274 0.00000 0.00000 0.00003 0.00003 1.94277 A45 1.94117 0.00001 0.00000 0.00006 0.00006 1.94124 A46 1.88159 -0.00000 0.00000 -0.00003 -0.00003 1.88156 A47 1.87931 -0.00001 0.00000 -0.00006 -0.00006 1.87925 A48 1.89345 -0.00001 0.00000 -0.00005 -0.00005 1.89340 A49 1.87075 0.00002 0.00000 0.00009 0.00009 1.87084 D1 -3.08942 -0.00001 0.00000 -0.00035 -0.00035 -3.08976 D2 -0.96208 -0.00000 0.00000 -0.00026 -0.00026 -0.96234 D3 1.04411 -0.00000 0.00000 -0.00036 -0.00036 1.04376 D4 1.04659 -0.00000 0.00000 -0.00024 -0.00024 1.04635 D5 -3.10925 0.00000 0.00000 -0.00016 -0.00016 -3.10941 D6 -1.10306 0.00000 0.00000 -0.00025 -0.00025 -1.10331 D7 -1.04115 -0.00001 0.00000 -0.00033 -0.00033 -1.04149 D8 1.08618 -0.00000 0.00000 -0.00025 -0.00025 1.08594 D9 3.09238 -0.00000 0.00000 -0.00035 -0.00035 3.09203 D10 3.08804 0.00001 0.00000 0.00011 0.00011 3.08815 D11 -1.10514 0.00001 0.00000 0.00009 0.00009 -1.10505 D12 0.99905 0.00001 0.00000 0.00011 0.00011 0.99916 D13 -1.02204 -0.00000 0.00000 0.00002 0.00002 -1.02201 D14 1.06796 -0.00000 0.00000 0.00001 0.00001 1.06797 D15 -3.11102 -0.00000 0.00000 0.00002 0.00002 -3.11100 D16 1.08134 -0.00001 0.00000 -0.00003 -0.00003 1.08131 D17 -3.11184 -0.00001 0.00000 -0.00005 -0.00005 -3.11189 D18 -1.00764 -0.00001 0.00000 -0.00004 -0.00004 -1.00768 D19 3.10372 -0.00001 0.00000 0.00003 0.00003 3.10376 D20 -1.09277 -0.00001 0.00000 0.00004 0.00004 -1.09273 D21 1.02089 -0.00001 0.00000 0.00004 0.00004 1.02093 D22 0.96377 -0.00000 0.00000 0.00012 0.00012 0.96390 D23 3.05046 -0.00000 0.00000 0.00013 0.00013 3.05059 D24 -1.11906 -0.00000 0.00000 0.00013 0.00013 -1.11893 D25 -1.13476 0.00001 0.00000 0.00022 0.00022 -1.13455 D26 0.95193 0.00001 0.00000 0.00023 0.00023 0.95215 D27 3.06559 0.00001 0.00000 0.00023 0.00023 3.06582 D28 3.12831 -0.00000 0.00000 0.00011 0.00011 3.12843 D29 -1.10357 0.00000 0.00000 0.00014 0.00014 -1.10343 D30 1.00554 -0.00000 0.00000 0.00005 0.00005 1.00559 D31 3.06247 -0.00000 0.00000 0.00020 0.00020 3.06268 D32 -1.06541 0.00000 0.00000 0.00034 0.00034 -1.06507 D33 0.96694 -0.00000 0.00000 0.00022 0.00022 0.96717 D34 0.96161 -0.00001 0.00000 0.00009 0.00009 0.96171 D35 3.11691 -0.00000 0.00000 0.00023 0.00023 3.11714 D36 -1.13392 -0.00001 0.00000 0.00011 0.00011 -1.13380 D37 -1.08588 0.00000 0.00000 0.00027 0.00027 -1.08561 D38 1.06942 0.00001 0.00000 0.00041 0.00041 1.06983 D39 3.10177 0.00001 0.00000 0.00029 0.00029 3.10207 D40 -0.95240 0.00001 0.00000 0.00094 0.00094 -0.95146 D41 3.12255 0.00001 0.00000 0.00095 0.00095 3.12350 D42 1.10890 0.00001 0.00000 0.00093 0.00093 1.10983 D43 -3.13056 0.00000 0.00000 0.00081 0.00081 -3.12975 D44 0.94440 0.00000 0.00000 0.00081 0.00081 0.94521 D45 -1.06926 0.00000 0.00000 0.00080 0.00080 -1.06846 D46 1.16697 0.00000 0.00000 0.00093 0.00093 1.16791 D47 -1.04126 0.00000 0.00000 0.00094 0.00094 -1.04032 D48 -3.05491 0.00000 0.00000 0.00093 0.00093 -3.05398 D49 -3.10585 0.00000 0.00000 0.00003 0.00003 -3.10581 D50 -1.03206 0.00000 0.00000 0.00004 0.00004 -1.03202 D51 1.05862 -0.00000 0.00000 0.00002 0.00002 1.05864 D52 -0.90409 0.00000 0.00000 0.00004 0.00004 -0.90406 D53 1.16969 0.00000 0.00000 0.00005 0.00005 1.16974 D54 -3.02282 0.00000 0.00000 0.00003 0.00003 -3.02279 D55 1.10356 -0.00000 0.00000 0.00002 0.00002 1.10358 D56 -3.10584 -0.00000 0.00000 0.00003 0.00003 -3.10581 D57 -1.01517 -0.00000 0.00000 0.00002 0.00002 -1.01515 D58 -3.07420 -0.00001 0.00000 -0.00042 -0.00042 -3.07462 D59 -0.95265 -0.00001 0.00000 -0.00042 -0.00042 -0.95307 D60 1.12906 -0.00001 0.00000 -0.00041 -0.00041 1.12865 D61 0.97401 -0.00000 0.00000 -0.00041 -0.00041 0.97361 D62 3.09556 0.00000 0.00000 -0.00041 -0.00041 3.09515 D63 -1.10592 0.00000 0.00000 -0.00040 -0.00040 -1.10631 D64 -1.04025 0.00000 0.00000 -0.00039 -0.00039 -1.04064 D65 1.08129 0.00000 0.00000 -0.00039 -0.00039 1.08090 D66 -3.12018 0.00000 0.00000 -0.00038 -0.00038 -3.12056 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002162 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-4.044797D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5423 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5365 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5365 -DE/DX = 0.0 ! ! R4 R(1,26) 1.4437 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5366 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5271 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5281 -DE/DX = 0.0 ! ! R13 R(4,13) 1.8926 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0972 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0923 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R18 R(9,11) 1.094 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0969 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0972 -DE/DX = 0.0 ! ! R21 R(18,20) 1.096 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0954 -DE/DX = 0.0 ! ! R23 R(22,23) 1.0972 -DE/DX = 0.0 ! ! R24 R(22,24) 1.094 -DE/DX = 0.0 ! ! R25 R(22,25) 1.096 -DE/DX = 0.0 ! ! R26 R(26,27) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.457 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.724 -DE/DX = 0.0 ! ! A3 A(2,1,26) 105.4596 -DE/DX = 0.0 ! ! A4 A(18,1,22) 110.1958 -DE/DX = 0.0 ! ! A5 A(18,1,26) 109.1978 -DE/DX = 0.0 ! ! A6 A(22,1,26) 109.6623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6928 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.9528 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.3331 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.7153 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.9027 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.928 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9098 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.3051 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.7208 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.728 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.1305 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.5052 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.1347 -DE/DX = 0.0 ! ! A20 A(3,4,9) 110.642 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.7839 -DE/DX = 0.0 ! ! A22 A(5,4,9) 111.3521 -DE/DX = 0.0 ! ! A23 A(5,4,13) 106.5268 -DE/DX = 0.0 ! ! A24 A(9,4,13) 105.9137 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.7894 -DE/DX = 0.0 ! ! A26 A(4,5,7) 108.8103 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.2182 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.1892 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.4597 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2636 -DE/DX = 0.0 ! ! A31 A(4,9,10) 111.2261 -DE/DX = 0.0 ! ! A32 A(4,9,11) 111.3458 -DE/DX = 0.0 ! ! A33 A(4,9,12) 108.897 -DE/DX = 0.0 ! ! A34 A(10,9,11) 108.8185 -DE/DX = 0.0 ! ! A35 A(10,9,12) 108.2161 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.2405 -DE/DX = 0.0 ! ! A37 A(1,18,19) 110.522 -DE/DX = 0.0 ! ! A38 A(1,18,20) 111.3376 -DE/DX = 0.0 ! ! A39 A(1,18,21) 110.4371 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.7749 -DE/DX = 0.0 ! ! A41 A(19,18,21) 108.196 -DE/DX = 0.0 ! ! A42 A(20,18,21) 108.467 -DE/DX = 0.0 ! ! A43 A(1,22,23) 110.2029 -DE/DX = 0.0 ! ! A44 A(1,22,24) 111.3126 -DE/DX = 0.0 ! ! A45 A(1,22,25) 111.2246 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.8057 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.6732 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.484 -DE/DX = 0.0 ! ! A49 A(1,26,27) 107.1912 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -177.0304 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -55.138 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 59.8028 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 59.9516 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) -178.1561 -DE/DX = 0.0 ! ! D6 D(22,1,2,17) -63.2152 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -59.6728 -DE/DX = 0.0 ! ! D8 D(26,1,2,16) 62.2196 -DE/DX = 0.0 ! ! D9 D(26,1,2,17) 177.1604 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 176.9379 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) -63.3147 -DE/DX = 0.0 ! ! D12 D(2,1,18,21) 57.2477 -DE/DX = 0.0 ! ! D13 D(22,1,18,19) -58.5571 -DE/DX = 0.0 ! ! D14 D(22,1,18,20) 61.1903 -DE/DX = 0.0 ! ! D15 D(22,1,18,21) -178.2473 -DE/DX = 0.0 ! ! D16 D(26,1,18,19) 61.9544 -DE/DX = 0.0 ! ! D17 D(26,1,18,20) -178.2983 -DE/DX = 0.0 ! ! D18 D(26,1,18,21) -57.7358 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 177.8321 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -62.6089 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) 58.4952 -DE/DX = 0.0 ! ! D22 D(18,1,22,23) 55.2272 -DE/DX = 0.0 ! ! D23 D(18,1,22,24) 174.7862 -DE/DX = 0.0 ! ! D24 D(18,1,22,25) -64.1097 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -65.0048 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 54.5543 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) 175.6584 -DE/DX = 0.0 ! ! D28 D(2,1,26,27) 179.2456 -DE/DX = 0.0 ! ! D29 D(18,1,26,27) -63.2218 -DE/DX = 0.0 ! ! D30 D(22,1,26,27) 57.6158 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) 175.4785 -DE/DX = 0.0 ! ! D32 D(1,2,3,14) -61.0242 -DE/DX = 0.0 ! ! D33 D(1,2,3,15) 55.4146 -DE/DX = 0.0 ! ! D34 D(16,2,3,4) 55.1018 -DE/DX = 0.0 ! ! D35 D(16,2,3,14) 178.599 -DE/DX = 0.0 ! ! D36 D(16,2,3,15) -64.9622 -DE/DX = 0.0 ! ! D37 D(17,2,3,4) -62.2008 -DE/DX = 0.0 ! ! D38 D(17,2,3,14) 61.2965 -DE/DX = 0.0 ! ! D39 D(17,2,3,15) 177.7353 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -54.5148 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 178.9634 -DE/DX = 0.0 ! ! D42 D(2,3,4,13) 63.5888 -DE/DX = 0.0 ! ! D43 D(14,3,4,5) -179.3215 -DE/DX = 0.0 ! ! D44 D(14,3,4,9) 54.1567 -DE/DX = 0.0 ! ! D45 D(14,3,4,13) -61.218 -DE/DX = 0.0 ! ! D46 D(15,3,4,5) 66.9161 -DE/DX = 0.0 ! ! D47 D(15,3,4,9) -59.6057 -DE/DX = 0.0 ! ! D48 D(15,3,4,13) -174.9804 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -177.9499 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -59.1302 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 60.6556 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) -51.7986 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 67.0211 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -173.1931 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 63.2306 -DE/DX = 0.0 ! ! D56 D(13,4,5,7) -177.9496 -DE/DX = 0.0 ! ! D57 D(13,4,5,8) -58.1638 -DE/DX = 0.0 ! ! D58 D(3,4,9,10) -176.1625 -DE/DX = 0.0 ! ! D59 D(3,4,9,11) -54.607 -DE/DX = 0.0 ! ! D60 D(3,4,9,12) 64.6668 -DE/DX = 0.0 ! ! D61 D(5,4,9,10) 55.7836 -DE/DX = 0.0 ! ! D62 D(5,4,9,11) 177.339 -DE/DX = 0.0 ! ! D63 D(5,4,9,12) -63.3871 -DE/DX = 0.0 ! ! D64 D(13,4,9,10) -59.6244 -DE/DX = 0.0 ! ! D65 D(13,4,9,11) 61.9311 -DE/DX = 0.0 ! ! D66 D(13,4,9,12) -178.795 -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 0.122027D+01 0.310162D+01 0.103459D+02 x 0.258689D+00 0.657523D+00 0.219326D+01 y 0.548579D+00 0.139435D+01 0.465104D+01 z -0.105887D+01 -0.269138D+01 -0.897747D+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 0.126429D+03 0.187348D+02 0.208453D+02 aniso 0.205004D+02 0.303784D+01 0.338006D+01 xx 0.119959D+03 0.177760D+02 0.197785D+02 yx 0.759612D+01 0.112563D+01 0.125243D+01 yy 0.127561D+03 0.189025D+02 0.210319D+02 zx 0.153614D+01 0.227633D+00 0.253276D+00 zy -0.664850D+01 -0.985206D+00 -0.109619D+01 zz 0.131768D+03 0.195260D+02 0.217256D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00511548 0.14178153 0.05863728 6 0.61917709 -1.18931216 -2.45783948 6 3.44689858 -1.59664795 -2.94259186 6 4.16980712 -3.09383476 -5.32336278 6 2.91598187 -5.68602828 -5.51315280 1 3.55324091 -6.68699514 -7.20566714 1 3.45178391 -6.81071740 -3.85573520 1 0.85674728 -5.55486413 -5.56778680 6 7.04017250 -3.29384681 -5.56759417 1 7.57743601 -4.24458829 -7.32252630 1 7.93119566 -1.42906075 -5.51962577 1 7.77334516 -4.40437314 -3.97822117 17 3.07179504 -1.22197619 -8.16618314 1 4.43192163 0.22245616 -3.01876650 1 4.25400819 -2.63750929 -1.33993447 1 -0.35600303 -3.01709443 -2.43252326 1 -0.20898011 -0.08510309 -4.00167490 6 -2.88657813 0.30576211 0.37732227 1 -3.36839574 1.15548529 2.20618034 1 -3.74375051 1.46951942 -1.10610060 1 -3.73102293 -1.58251810 0.29937593 6 1.17706013 2.78677072 0.25196476 1 0.62501070 3.68913771 2.03522026 1 3.24170297 2.69229537 0.20382195 1 0.53928275 4.00782918 -1.29456002 8 1.02288656 -1.46775448 2.00676666 1 0.67511949 -0.65933870 3.61776871 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122027D+01 0.310162D+01 0.103459D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122027D+01 0.310162D+01 0.103459D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.126429D+03 0.187348D+02 0.208453D+02 aniso 0.205004D+02 0.303784D+01 0.338006D+01 xx 0.120532D+03 0.178610D+02 0.198730D+02 yx -0.696341D+01 -0.103187D+01 -0.114811D+01 yy 0.122298D+03 0.181227D+02 0.201643D+02 zx -0.125606D+01 -0.186128D+00 -0.207096D+00 zy -0.371846D+01 -0.551019D+00 -0.613091D+00 zz 0.136457D+03 0.202208D+02 0.224987D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C8H17Cl1O1\BESSELMAN\24-Dec- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C8H17OCl 2-chloro,2-5-hexan-2-ol\\0,1\C,0.0077645236,-0.052821 5647,-0.0612281525\C,0.0119316842,-0.0401670828,1.4809919033\C,1.40691 28685,-0.0396111915,2.117704708\C,1.4727486343,0.0810463078,3.64818626 39\C,0.7339332329,1.2930526275,4.2113454454\H,0.8461445707,1.345580138 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IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 45 minutes 6.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 46.8 seconds. File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:13:53 2020.