Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556344/Gau-13984.inp" -scrdir="/scratch/webmo-13362/556344/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13985. 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; --------------------------- C8H16Cl(+1) tertiary cation --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 Cl 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 H 16 B16 15 A15 1 D14 0 H 16 B17 15 A16 1 D15 0 H 16 B18 15 A17 1 D16 0 C 15 B19 1 A18 2 D17 0 H 20 B20 15 A19 1 D18 0 H 20 B21 15 A20 1 D19 0 H 20 B22 15 A21 1 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.76 B12 1.09 B13 1.09 B14 1.54 B15 1.54 B16 1.09 B17 1.09 B18 1.09 B19 1.54 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 120. A15 109.47122 A16 109.47122 A17 109.47122 A18 120. A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 D1 -60. D2 -180. D3 -60. D4 60. D5 -180. D6 180. D7 -60. D8 60. D9 60. D10 120. D11 -120. D12 180. D13 -120. D14 180. D15 -60. D16 60. D17 60. D18 180. D19 -60. D20 60. D21 60. D22 -60. 21 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(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(1,25) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.54 estimate D2E/DX2 ! ! R10 R(3,12) 1.76 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(8,9) 1.09 estimate D2E/DX2 ! ! R15 R(8,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,11) 1.09 estimate D2E/DX2 ! ! R17 R(15,16) 1.54 estimate D2E/DX2 ! ! R18 R(15,20) 1.54 estimate D2E/DX2 ! ! R19 R(16,17) 1.09 estimate D2E/DX2 ! ! R20 R(16,18) 1.09 estimate D2E/DX2 ! ! R21 R(16,19) 1.09 estimate D2E/DX2 ! ! R22 R(20,21) 1.09 estimate D2E/DX2 ! ! R23 R(20,22) 1.09 estimate D2E/DX2 ! ! R24 R(20,23) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,25) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,25) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! A26 A(3,8,10) 109.4712 estimate D2E/DX2 ! ! A27 A(3,8,11) 109.4712 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A29 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A31 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A32 A(1,15,20) 120.0 estimate D2E/DX2 ! ! A33 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A34 A(15,16,17) 109.4712 estimate D2E/DX2 ! ! A35 A(15,16,18) 109.4712 estimate D2E/DX2 ! ! A36 A(15,16,19) 109.4712 estimate D2E/DX2 ! ! A37 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! A38 A(17,16,19) 109.4712 estimate D2E/DX2 ! ! A39 A(18,16,19) 109.4712 estimate D2E/DX2 ! ! A40 A(15,20,21) 109.4712 estimate D2E/DX2 ! ! A41 A(15,20,22) 109.4712 estimate D2E/DX2 ! ! A42 A(15,20,23) 109.4712 estimate D2E/DX2 ! ! A43 A(21,20,22) 109.4712 estimate D2E/DX2 ! ! A44 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A45 A(22,20,23) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(24,1,2,13) 180.0 estimate D2E/DX2 ! ! D6 D(24,1,2,14) -60.0 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(25,1,2,13) 60.0 estimate D2E/DX2 ! ! D9 D(25,1,2,14) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,15,16) -120.0 estimate D2E/DX2 ! ! D11 D(2,1,15,20) 60.0 estimate D2E/DX2 ! ! D12 D(24,1,15,16) 0.0 estimate D2E/DX2 ! ! D13 D(24,1,15,20) 180.0 estimate D2E/DX2 ! ! D14 D(25,1,15,16) 120.0 estimate D2E/DX2 ! ! D15 D(25,1,15,20) -60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D19 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(13,2,3,8) 60.0 estimate D2E/DX2 ! ! D21 D(13,2,3,12) -60.0 estimate D2E/DX2 ! ! D22 D(14,2,3,4) 60.0 estimate D2E/DX2 ! ! D23 D(14,2,3,8) -60.0 estimate D2E/DX2 ! ! D24 D(14,2,3,12) 180.0 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D26 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D28 D(8,3,4,5) -60.0 estimate D2E/DX2 ! ! D29 D(8,3,4,6) 60.0 estimate D2E/DX2 ! ! D30 D(8,3,4,7) 180.0 estimate D2E/DX2 ! ! D31 D(12,3,4,5) 60.0 estimate D2E/DX2 ! ! D32 D(12,3,4,6) 180.0 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -60.0 estimate D2E/DX2 ! ! D34 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D35 D(2,3,8,10) -60.0 estimate D2E/DX2 ! ! D36 D(2,3,8,11) 60.0 estimate D2E/DX2 ! ! D37 D(4,3,8,9) 60.0 estimate D2E/DX2 ! ! D38 D(4,3,8,10) 180.0 estimate D2E/DX2 ! ! D39 D(4,3,8,11) -60.0 estimate D2E/DX2 ! ! D40 D(12,3,8,9) -60.0 estimate D2E/DX2 ! ! D41 D(12,3,8,10) 60.0 estimate D2E/DX2 ! ! D42 D(12,3,8,11) 180.0 estimate D2E/DX2 ! ! D43 D(1,15,16,17) 180.0 estimate D2E/DX2 ! ! D44 D(1,15,16,18) -60.0 estimate D2E/DX2 ! ! D45 D(1,15,16,19) 60.0 estimate D2E/DX2 ! ! D46 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D47 D(20,15,16,18) 120.0 estimate D2E/DX2 ! ! D48 D(20,15,16,19) -120.0 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 180.0 estimate D2E/DX2 ! ! D50 D(1,15,20,22) -60.0 estimate D2E/DX2 ! ! D51 D(1,15,20,23) 60.0 estimate D2E/DX2 ! ! D52 D(16,15,20,21) 0.0 estimate D2E/DX2 ! ! D53 D(16,15,20,22) 120.0 estimate D2E/DX2 ! ! D54 D(16,15,20,23) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 133 maximum allowed number of steps= 150. 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 2.177889 -1.257405 1.540000 5 1 0 3.205551 -1.257405 1.903333 6 1 0 1.664058 -2.147386 1.903333 7 1 0 2.177889 -1.257405 0.450000 8 6 0 1.451926 0.000000 3.593333 9 1 0 2.479588 -0.000000 3.956667 10 1 0 0.938095 0.889981 3.956667 11 1 0 0.938095 -0.889981 3.956667 12 17 0 2.281598 1.437034 1.466667 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 6 0 -1.451926 0.000000 -0.513333 16 6 0 -1.955609 -1.155000 -1.398702 17 1 0 -2.999164 -0.982509 -1.662026 18 1 0 -1.355167 -1.205005 -2.307036 19 1 0 -1.868998 -2.094986 -0.853702 20 6 0 -2.400169 1.155000 -0.141298 21 1 0 -3.377332 0.982509 -0.592406 22 1 0 -2.504082 1.205005 0.942585 23 1 0 -1.990251 2.094986 -0.510748 24 1 0 0.513831 -0.889981 -0.363333 25 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 3.317082 2.740870 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 C 3.875582 2.514809 1.540000 2.514809 2.740870 9 H 4.669429 3.462461 2.163046 2.740870 2.514809 10 H 4.162607 2.740870 2.163046 3.462461 3.737486 11 H 4.162607 2.740870 2.163046 2.740870 3.080996 12 Cl 3.069506 2.697431 1.760000 2.697431 2.881730 13 H 2.163046 1.090000 2.163046 3.462461 4.294772 14 H 2.163046 1.090000 2.163046 2.740870 3.737486 15 C 1.540000 2.514809 3.875582 4.355778 5.395687 16 C 2.667358 3.714082 4.986168 5.072698 6.127928 17 H 3.566881 4.495919 5.880597 6.093473 7.161414 18 H 2.934438 4.253022 5.323967 5.223497 6.207262 19 H 2.934438 3.689435 4.885526 4.775840 5.835567 20 C 2.667358 3.149857 4.581382 5.441054 6.436171 21 H 3.566881 4.113253 5.593478 6.358054 7.387847 22 H 2.934438 2.842423 4.282032 5.323647 6.291773 23 H 2.934438 3.543393 4.776197 5.728654 6.637972 24 H 1.090000 2.163046 2.740870 2.554754 3.538097 25 H 1.090000 2.163046 2.740870 3.317082 4.122426 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 3.462461 0.000000 9 H 3.080995 3.737486 1.090000 0.000000 10 H 3.737486 4.294772 1.090000 1.779963 0.000000 11 H 2.514809 3.737486 1.090000 1.779963 1.779963 12 Cl 3.663345 2.881730 2.697431 2.881730 2.881730 13 H 3.737486 3.737486 2.740870 3.737486 2.514809 14 H 2.514809 3.080996 2.740870 3.737486 3.080996 15 C 4.490089 3.960383 5.029619 5.952957 5.146374 16 C 4.999026 4.529237 6.153514 7.048757 6.421483 17 H 5.984511 5.598044 6.956747 7.908967 7.111817 18 H 5.266024 4.481794 6.644258 7.442537 6.991565 19 H 4.481794 4.333414 5.932422 6.814603 6.318976 20 C 5.621762 5.208449 5.488181 6.476061 5.292216 21 H 6.437435 6.079828 6.465870 7.480835 6.271007 22 H 5.434607 5.312904 4.912077 5.947578 4.586121 23 H 6.097498 5.434607 5.751611 6.657794 5.475860 24 H 2.835819 1.888280 4.162607 4.828941 4.691553 25 H 3.960606 2.835819 4.162607 4.828941 4.340783 11 12 13 14 15 11 H 0.000000 12 Cl 3.663345 0.000000 13 H 3.080996 2.881730 0.000000 14 H 2.514809 3.663345 1.779963 0.000000 15 C 5.146374 4.463705 2.740870 2.740870 0.000000 16 C 6.092925 5.734362 4.142959 3.612810 1.540000 17 H 6.861507 6.597678 4.732324 4.347095 2.163046 18 H 6.677744 5.869179 4.777449 4.305147 2.163046 19 H 5.698373 5.923405 4.283428 3.299964 2.163046 20 C 5.667386 4.958229 2.794463 3.452642 1.540000 21 H 6.543943 6.039028 3.799594 4.234923 2.163046 22 H 5.032120 4.819879 2.232348 3.045177 2.163046 23 H 6.119071 4.753079 3.075653 4.113105 2.163046 24 H 4.340783 3.448028 3.059760 2.488748 2.163046 25 H 4.691553 2.602531 2.488748 3.059760 2.163046 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 C 2.667358 2.690791 3.369283 3.369283 0.000000 21 H 2.690791 2.269008 3.437197 3.437197 1.090000 22 H 3.369283 3.437197 4.205732 3.810501 1.090000 23 H 3.369283 3.437197 3.810501 4.205732 1.090000 24 H 2.690791 3.746505 2.714843 2.714843 3.566881 25 H 3.369283 4.187357 3.414689 3.850762 2.934438 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 24 H 4.324332 3.898998 3.898998 0.000000 25 H 3.898998 3.303401 2.782839 1.779963 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913150 0.160916 -0.522061 2 6 0 -0.013893 0.032063 0.700881 3 6 0 -1.474759 0.244423 0.262276 4 6 0 -1.627406 1.648363 -0.351933 5 1 0 -2.661395 1.798670 -0.662375 6 1 0 -1.357613 2.400552 0.389365 7 1 0 -0.971252 1.739564 -1.217522 8 6 0 -2.401802 0.115570 1.485218 9 1 0 -3.435792 0.265877 1.174776 10 1 0 -2.293760 -0.878127 1.919950 11 1 0 -2.132010 0.867760 2.226516 12 17 0 -1.910387 -0.970121 -0.934683 13 1 0 0.094149 -0.961634 1.135614 14 1 0 0.255899 0.784252 1.442180 15 6 0 2.374016 -0.051444 -0.083455 16 6 0 3.411530 1.066955 -0.294044 17 1 0 4.382250 0.736297 0.075372 18 1 0 3.486523 1.297587 -1.356722 19 1 0 3.100162 1.958575 0.250165 20 6 0 2.797367 -1.382203 0.565740 21 1 0 3.859807 -1.347098 0.806754 22 1 0 2.222788 -1.540213 1.478424 23 1 0 2.609150 -2.201201 -0.128463 24 1 0 0.805108 1.154614 -0.956793 25 1 0 0.643358 -0.591273 -1.263359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1887314 0.6637028 0.6295215 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 553.8049782044 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 3.06D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1189 213. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1214 1165. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -774.474642586 A.U. after 12 cycles NFock= 12 Conv=0.91D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54754 -10.36304 -10.27008 -10.24220 -10.23762 Alpha occ. eigenvalues -- -10.23749 -10.22685 -10.19083 -10.19066 -9.46523 Alpha occ. eigenvalues -- -7.22858 -7.21963 -7.21933 -0.90510 -0.87136 Alpha occ. eigenvalues -- -0.79729 -0.76132 -0.75315 -0.70761 -0.68162 Alpha occ. eigenvalues -- -0.58892 -0.56795 -0.51683 -0.50845 -0.49022 Alpha occ. eigenvalues -- -0.47396 -0.46572 -0.45602 -0.44896 -0.43763 Alpha occ. eigenvalues -- -0.41761 -0.41296 -0.40780 -0.39428 -0.38767 Alpha occ. eigenvalues -- -0.37743 -0.36233 -0.35545 -0.31129 -0.30640 Alpha virt. eigenvalues -- -0.16355 0.03044 0.06296 0.08438 0.08959 Alpha virt. eigenvalues -- 0.10388 0.11987 0.12403 0.12908 0.13615 Alpha virt. eigenvalues -- 0.14415 0.14551 0.14883 0.15783 0.16599 Alpha virt. eigenvalues -- 0.17074 0.18393 0.18751 0.20701 0.20999 Alpha virt. eigenvalues -- 0.21774 0.22760 0.24919 0.25234 0.27195 Alpha virt. eigenvalues -- 0.37183 0.42234 0.45121 0.45861 0.46615 Alpha virt. eigenvalues -- 0.47002 0.48041 0.48296 0.50487 0.52003 Alpha virt. eigenvalues -- 0.53089 0.54631 0.56714 0.59131 0.61084 Alpha virt. eigenvalues -- 0.62140 0.63663 0.66118 0.66500 0.69571 Alpha virt. eigenvalues -- 0.70379 0.71015 0.72010 0.73656 0.74465 Alpha virt. eigenvalues -- 0.81505 0.82112 0.83992 0.85532 0.86292 Alpha virt. eigenvalues -- 0.87313 0.87711 0.88249 0.88982 0.89680 Alpha virt. eigenvalues -- 0.90215 0.90235 0.91468 0.92182 0.92740 Alpha virt. eigenvalues -- 0.93851 0.94990 0.96715 0.97493 1.00088 Alpha virt. eigenvalues -- 1.02138 1.02780 1.03923 1.12237 1.18441 Alpha virt. eigenvalues -- 1.20772 1.27662 1.30157 1.33426 1.36260 Alpha virt. eigenvalues -- 1.38795 1.43723 1.46489 1.56870 1.60714 Alpha virt. eigenvalues -- 1.63396 1.69878 1.74322 1.76916 1.78617 Alpha virt. eigenvalues -- 1.80474 1.84270 1.85021 1.87347 1.90655 Alpha virt. eigenvalues -- 1.91586 1.94427 1.95667 1.99942 2.02886 Alpha virt. eigenvalues -- 2.08412 2.09485 2.10430 2.13563 2.19875 Alpha virt. eigenvalues -- 2.22277 2.22781 2.24324 2.25835 2.26354 Alpha virt. eigenvalues -- 2.27174 2.31640 2.33002 2.41852 2.45532 Alpha virt. eigenvalues -- 2.47217 2.48059 2.57401 2.62494 2.64843 Alpha virt. eigenvalues -- 2.73278 2.79681 3.97865 4.12164 4.22472 Alpha virt. eigenvalues -- 4.26300 4.28082 4.30375 4.36441 4.42495 Alpha virt. eigenvalues -- 4.58575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192748 0.318571 -0.038359 -0.010369 0.000304 -0.000620 2 C 0.318571 5.162824 0.345882 -0.062351 0.005570 -0.002863 3 C -0.038359 0.345882 5.044655 0.360859 -0.032001 -0.026955 4 C -0.010369 -0.062351 0.360859 5.181776 0.373447 0.367858 5 H 0.000304 0.005570 -0.032001 0.373447 0.526347 -0.024448 6 H -0.000620 -0.002863 -0.026955 0.367858 -0.024448 0.528696 7 H -0.000130 -0.007971 -0.035531 0.372622 -0.023455 -0.027150 8 C 0.004609 -0.057893 0.374050 -0.060183 -0.004253 -0.003439 9 H -0.000158 0.005135 -0.031408 -0.004673 0.003870 -0.000073 10 H -0.000005 -0.005256 -0.032965 0.005478 -0.000035 -0.000014 11 H 0.000015 -0.003531 -0.026597 -0.003829 -0.000096 0.002174 12 Cl -0.014117 -0.076975 0.248478 -0.076604 -0.000659 0.005348 13 H -0.037987 0.373786 -0.031955 0.005460 -0.000146 0.000001 14 H -0.038323 0.373388 -0.026487 -0.004251 -0.000024 0.002228 15 C 0.355765 -0.025977 0.003878 0.000335 -0.000005 -0.000056 16 C -0.044601 0.000982 -0.000099 -0.000002 -0.000000 -0.000001 17 H 0.003774 -0.000107 0.000002 -0.000000 0.000000 -0.000000 18 H -0.003067 0.000221 -0.000002 -0.000000 -0.000000 0.000000 19 H -0.002867 -0.000306 -0.000005 0.000001 0.000000 0.000005 20 C -0.054291 -0.003562 0.000124 -0.000007 0.000000 0.000001 21 H 0.003574 0.000123 0.000001 0.000000 -0.000000 -0.000000 22 H -0.004358 0.001038 0.000023 -0.000000 -0.000000 0.000000 23 H -0.001609 0.000170 -0.000043 0.000000 -0.000000 -0.000000 24 H 0.374373 -0.035879 -0.005758 0.003974 -0.000180 0.000438 25 H 0.353966 -0.026242 -0.008033 -0.000566 -0.000046 0.000012 7 8 9 10 11 12 1 C -0.000130 0.004609 -0.000158 -0.000005 0.000015 -0.014117 2 C -0.007971 -0.057893 0.005135 -0.005256 -0.003531 -0.076975 3 C -0.035531 0.374050 -0.031408 -0.032965 -0.026597 0.248478 4 C 0.372622 -0.060183 -0.004673 0.005478 -0.003829 -0.076604 5 H -0.023455 -0.004253 0.003870 -0.000035 -0.000096 -0.000659 6 H -0.027150 -0.003439 -0.000073 -0.000014 0.002174 0.005348 7 H 0.538506 0.005168 -0.000028 -0.000202 -0.000007 -0.000228 8 C 0.005168 5.139506 0.374295 0.371979 0.367878 -0.069970 9 H -0.000028 0.374295 0.529574 -0.025636 -0.025282 -0.000990 10 H -0.000202 0.371979 -0.025636 0.537328 -0.025670 -0.000225 11 H -0.000007 0.367878 -0.025282 -0.025670 0.531681 0.005274 12 Cl -0.000228 -0.069970 -0.000990 -0.000225 0.005274 17.022323 13 H -0.000111 -0.004084 -0.000052 0.004325 -0.000078 -0.000126 14 H 0.000117 -0.002558 -0.000025 -0.000151 0.002368 0.005032 15 C 0.000260 -0.000032 0.000001 -0.000001 -0.000012 0.000054 16 C -0.000013 0.000001 -0.000000 0.000000 0.000000 -0.000014 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000003 19 H -0.000008 -0.000001 0.000000 0.000000 0.000000 -0.000001 20 C -0.000006 -0.000004 0.000000 -0.000002 0.000000 0.000037 21 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 22 H -0.000001 -0.000011 0.000000 -0.000003 0.000001 -0.000023 23 H 0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000068 24 H 0.004577 0.000050 -0.000001 0.000000 0.000003 0.000250 25 H 0.000797 0.000338 -0.000003 -0.000003 -0.000014 0.016586 13 14 15 16 17 18 1 C -0.037987 -0.038323 0.355765 -0.044601 0.003774 -0.003067 2 C 0.373786 0.373388 -0.025977 0.000982 -0.000107 0.000221 3 C -0.031955 -0.026487 0.003878 -0.000099 0.000002 -0.000002 4 C 0.005460 -0.004251 0.000335 -0.000002 -0.000000 -0.000000 5 H -0.000146 -0.000024 -0.000005 -0.000000 0.000000 -0.000000 6 H 0.000001 0.002228 -0.000056 -0.000001 -0.000000 0.000000 7 H -0.000111 0.000117 0.000260 -0.000013 -0.000000 0.000001 8 C -0.004084 -0.002558 -0.000032 0.000001 -0.000000 0.000000 9 H -0.000052 -0.000025 0.000001 -0.000000 0.000000 -0.000000 10 H 0.004325 -0.000151 -0.000001 0.000000 0.000000 0.000000 11 H -0.000078 0.002368 -0.000012 0.000000 -0.000000 -0.000000 12 Cl -0.000126 0.005032 0.000054 -0.000014 0.000000 0.000003 13 H 0.523689 -0.026923 -0.006395 0.000064 0.000005 -0.000004 14 H -0.026923 0.511398 -0.003113 0.000357 -0.000029 -0.000007 15 C -0.006395 -0.003113 4.805163 0.381789 -0.027552 -0.018366 16 C 0.000064 0.000357 0.381789 5.146806 0.369763 0.357300 17 H 0.000005 -0.000029 -0.027552 0.369763 0.476180 -0.022112 18 H -0.000004 -0.000007 -0.018366 0.357300 -0.022112 0.434742 19 H 0.000001 0.000436 -0.018526 0.356715 -0.021672 -0.012081 20 C 0.002615 -0.000311 0.371669 -0.048648 -0.005430 0.002417 21 H 0.000004 -0.000030 -0.025751 -0.005794 0.005544 0.000078 22 H 0.002824 0.000520 -0.020397 0.002421 0.000081 -0.000008 23 H 0.000026 0.000033 -0.019735 0.002431 0.000052 -0.000301 24 H 0.004228 -0.003320 -0.033154 -0.002818 0.000078 0.001196 25 H -0.003755 0.004073 -0.019960 0.002018 -0.000117 -0.000277 19 20 21 22 23 24 1 C -0.002867 -0.054291 0.003574 -0.004358 -0.001609 0.374373 2 C -0.000306 -0.003562 0.000123 0.001038 0.000170 -0.035879 3 C -0.000005 0.000124 0.000001 0.000023 -0.000043 -0.005758 4 C 0.000001 -0.000007 0.000000 -0.000000 0.000000 0.003974 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000180 6 H 0.000005 0.000001 -0.000000 0.000000 -0.000000 0.000438 7 H -0.000008 -0.000006 0.000000 -0.000001 0.000000 0.004577 8 C -0.000001 -0.000004 -0.000000 -0.000011 0.000001 0.000050 9 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000002 0.000000 -0.000003 0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000003 12 Cl -0.000001 0.000037 0.000000 -0.000023 0.000068 0.000250 13 H 0.000001 0.002615 0.000004 0.002824 0.000026 0.004228 14 H 0.000436 -0.000311 -0.000030 0.000520 0.000033 -0.003320 15 C -0.018526 0.371669 -0.025751 -0.020397 -0.019735 -0.033154 16 C 0.356715 -0.048648 -0.005794 0.002421 0.002431 -0.002818 17 H -0.021672 -0.005430 0.005544 0.000081 0.000052 0.000078 18 H -0.012081 0.002417 0.000078 -0.000008 -0.000301 0.001196 19 H 0.435593 0.002366 0.000088 -0.000298 -0.000004 0.001150 20 C 0.002366 5.165583 0.369658 0.357681 0.357454 0.003419 21 H 0.000088 0.369658 0.470582 -0.020936 -0.021282 -0.000084 22 H -0.000298 0.357681 -0.020936 0.437048 -0.012571 -0.000036 23 H -0.000004 0.357454 -0.021282 -0.012571 0.435133 -0.000038 24 H 0.001150 0.003419 -0.000084 -0.000036 -0.000038 0.493078 25 H 0.000148 -0.002301 -0.000058 0.000512 0.000618 -0.024891 25 1 C 0.353966 2 C -0.026242 3 C -0.008033 4 C -0.000566 5 H -0.000046 6 H 0.000012 7 H 0.000797 8 C 0.000338 9 H -0.000003 10 H -0.000003 11 H -0.000014 12 Cl 0.016586 13 H -0.003755 14 H 0.004073 15 C -0.019960 16 C 0.002018 17 H -0.000117 18 H -0.000277 19 H 0.000148 20 C -0.002301 21 H -0.000058 22 H 0.000512 23 H 0.000618 24 H -0.024891 25 H 0.455553 Mulliken charges: 1 1 C -0.356838 2 C -0.278775 3 C -0.081753 4 C -0.448975 5 H 0.175811 6 H 0.178859 7 H 0.172791 8 C -0.435446 9 H 0.175454 10 H 0.171059 11 H 0.175721 12 Cl -0.063522 13 H 0.194585 14 H 0.205603 15 C 0.300115 16 C -0.518658 17 H 0.221539 18 H 0.260267 19 H 0.259263 20 C -0.518462 21 H 0.224282 22 H 0.256492 23 H 0.259597 24 H 0.219345 25 H 0.251644 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114151 2 C 0.121413 3 C -0.081753 4 C 0.078486 8 C 0.086788 12 Cl -0.063522 15 C 0.300115 16 C 0.222412 20 C 0.221910 Electronic spatial extent (au): = 1977.2601 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.4920 Y= 1.4708 Z= 1.5547 Tot= 10.7080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7693 YY= -55.0738 ZZ= -58.5610 XY= -2.9475 XZ= -3.3000 YZ= -1.6985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.3654 YY= -6.9391 ZZ= -10.4263 XY= -2.9475 XZ= -3.3000 YZ= -1.6985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 100.6959 YYY= -2.8632 ZZZ= -0.9128 XYY= 19.1999 XXY= 8.5127 XXZ= 3.7782 XZZ= 7.6911 YZZ= -0.9807 YYZ= 0.8669 XYZ= -4.0603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1454.4171 YYYY= -415.3616 ZZZZ= -323.0336 XXXY= 6.4555 XXXZ= -5.0541 YYYX= 0.5827 YYYZ= 5.8060 ZZZX= -1.5278 ZZZY= 0.5669 XXYY= -323.8478 XXZZ= -340.0685 YYZZ= -116.3744 XXYZ= -16.2957 YYXZ= 2.5635 ZZXY= 3.3993 N-N= 5.538049782044D+02 E-N=-2.913128609238D+03 KE= 7.697576354880D+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 -0.045086374 -0.013285253 -0.016635173 2 6 0.004456026 0.009716863 -0.001021570 3 6 -0.013119670 -0.038383345 0.016947760 4 6 0.002335463 0.010305450 0.000387792 5 1 0.002452695 -0.002371240 -0.000539707 6 1 -0.000827554 -0.002867395 0.000568877 7 1 0.006353338 -0.004755356 0.000137381 8 6 -0.000286751 0.006004547 -0.008397500 9 1 0.001440685 -0.000225216 0.002731593 10 1 -0.000914599 0.001424157 0.004210128 11 1 -0.001117854 -0.002069786 0.001714970 12 17 0.015447221 0.025559319 -0.008021208 13 1 -0.001608490 0.000371107 0.003190766 14 1 -0.000306235 -0.001299985 0.003551819 15 6 0.006743958 0.002279863 -0.003872773 16 6 -0.003429806 0.038533827 0.023492877 17 1 -0.000286813 -0.002009136 -0.001041966 18 1 0.007540929 -0.001860445 -0.001775304 19 1 0.005598732 -0.005081718 0.002338633 20 6 0.012007529 -0.037108779 -0.018085798 21 1 -0.000678008 0.001514594 0.001015456 22 1 0.002285313 0.002665862 0.004721409 23 1 0.005324727 0.004696247 0.001782082 24 1 -0.003430456 0.001912991 -0.005075616 25 1 -0.000894009 0.006332827 -0.002324928 ------------------------------------------------------------------- Cartesian Forces: Max 0.045086374 RMS 0.011623041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038500615 RMS 0.007964356 Search for a local minimum. Step number 1 out of a maximum of 133 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 0.00237 0.03840 0.04356 Eigenvalues --- 0.04739 0.04896 0.05410 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.06513 0.06513 0.07243 Eigenvalues --- 0.07243 0.07243 0.07243 0.07655 0.08669 Eigenvalues --- 0.11701 0.12376 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 0.17557 Eigenvalues --- 0.17557 0.21948 0.21983 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.29539 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 RFO step: Lambda=-3.01598509D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.11696326 RMS(Int)= 0.00384351 Iteration 2 RMS(Cart)= 0.00570663 RMS(Int)= 0.00040419 Iteration 3 RMS(Cart)= 0.00001415 RMS(Int)= 0.00040403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01541 0.00000 0.04597 0.04597 2.95615 R2 2.91018 -0.03593 0.00000 -0.10723 -0.10723 2.80295 R3 2.05980 -0.00149 0.00000 -0.00370 -0.00370 2.05610 R4 2.05980 0.00552 0.00000 0.01374 0.01374 2.07354 R5 2.91018 0.01436 0.00000 0.04286 0.04286 2.95304 R6 2.05980 0.00212 0.00000 0.00529 0.00529 2.06509 R7 2.05980 0.00239 0.00000 0.00594 0.00594 2.06574 R8 2.91018 0.00444 0.00000 0.01324 0.01324 2.92342 R9 2.91018 0.00024 0.00000 0.00071 0.00071 2.91089 R10 3.32592 0.03083 0.00000 0.08912 0.08912 3.41503 R11 2.05980 0.00213 0.00000 0.00530 0.00530 2.06510 R12 2.05980 0.00292 0.00000 0.00727 0.00727 2.06707 R13 2.05980 -0.00013 0.00000 -0.00033 -0.00033 2.05947 R14 2.05980 0.00228 0.00000 0.00566 0.00566 2.06546 R15 2.05980 0.00299 0.00000 0.00745 0.00745 2.06725 R16 2.05980 0.00278 0.00000 0.00691 0.00691 2.06671 R17 2.91018 -0.03850 0.00000 -0.11489 -0.11489 2.79528 R18 2.91018 -0.03538 0.00000 -0.10557 -0.10557 2.80460 R19 2.05980 0.00021 0.00000 0.00053 0.00053 2.06034 R20 2.05980 0.00571 0.00000 0.01420 0.01420 2.07400 R21 2.05980 0.00600 0.00000 0.01493 0.01493 2.07473 R22 2.05980 -0.00005 0.00000 -0.00013 -0.00013 2.05967 R23 2.05980 0.00460 0.00000 0.01145 0.01145 2.07125 R24 2.05980 0.00545 0.00000 0.01355 0.01355 2.07335 A1 1.91063 0.00674 0.00000 0.02550 0.02542 1.93605 A2 1.91063 0.00332 0.00000 0.03687 0.03689 1.94753 A3 1.91063 -0.00179 0.00000 -0.00744 -0.00718 1.90346 A4 1.91063 -0.00488 0.00000 -0.02262 -0.02351 1.88712 A5 1.91063 -0.00444 0.00000 -0.03512 -0.03523 1.87540 A6 1.91063 0.00105 0.00000 0.00281 0.00218 1.91282 A7 1.91063 0.02776 0.00000 0.11414 0.11389 2.02452 A8 1.91063 -0.00738 0.00000 -0.02003 -0.01965 1.89098 A9 1.91063 -0.00574 0.00000 -0.00643 -0.00631 1.90432 A10 1.91063 -0.00862 0.00000 -0.03394 -0.03477 1.87586 A11 1.91063 -0.00943 0.00000 -0.03602 -0.03765 1.87298 A12 1.91063 0.00341 0.00000 -0.01772 -0.01920 1.89144 A13 1.91063 0.01292 0.00000 0.07835 0.07817 1.98881 A14 1.91063 -0.00801 0.00000 -0.03807 -0.03820 1.87244 A15 1.91063 -0.00038 0.00000 0.00175 0.00039 1.91103 A16 1.91063 -0.00253 0.00000 -0.01144 -0.01073 1.89990 A17 1.91063 -0.00310 0.00000 -0.00819 -0.00926 1.90138 A18 1.91063 0.00110 0.00000 -0.02240 -0.02288 1.88775 A19 1.91063 0.00170 0.00000 0.00515 0.00500 1.91564 A20 1.91063 -0.00083 0.00000 -0.00396 -0.00414 1.90649 A21 1.91063 0.01032 0.00000 0.05415 0.05384 1.96447 A22 1.91063 -0.00176 0.00000 -0.01486 -0.01485 1.89579 A23 1.91063 -0.00607 0.00000 -0.03037 -0.03065 1.87998 A24 1.91063 -0.00335 0.00000 -0.01011 -0.01044 1.90020 A25 1.91063 0.00213 0.00000 0.01050 0.01041 1.92104 A26 1.91063 0.00453 0.00000 0.02372 0.02361 1.93424 A27 1.91063 -0.00015 0.00000 -0.00202 -0.00202 1.90861 A28 1.91063 -0.00277 0.00000 -0.01114 -0.01134 1.89929 A29 1.91063 -0.00155 0.00000 -0.01032 -0.01031 1.90033 A30 1.91063 -0.00218 0.00000 -0.01074 -0.01076 1.89988 A31 2.09440 -0.00383 0.00000 -0.01287 -0.01287 2.08152 A32 2.09440 0.00254 0.00000 0.00854 0.00854 2.10293 A33 2.09440 0.00129 0.00000 0.00433 0.00433 2.09873 A34 1.91063 0.00624 0.00000 0.04047 0.04046 1.95109 A35 1.91063 -0.00427 0.00000 -0.02591 -0.02639 1.88425 A36 1.91063 -0.00327 0.00000 -0.02099 -0.02150 1.88913 A37 1.91063 0.00186 0.00000 0.01884 0.01887 1.92950 A38 1.91063 0.00134 0.00000 0.01614 0.01609 1.92672 A39 1.91063 -0.00190 0.00000 -0.02855 -0.02963 1.88100 A40 1.91063 0.00477 0.00000 0.03111 0.03104 1.94167 A41 1.91063 -0.00074 0.00000 -0.00747 -0.00777 1.90286 A42 1.91063 -0.00307 0.00000 -0.01887 -0.01909 1.89154 A43 1.91063 0.00018 0.00000 0.00829 0.00814 1.91878 A44 1.91063 0.00140 0.00000 0.01454 0.01454 1.92518 A45 1.91063 -0.00254 0.00000 -0.02759 -0.02807 1.88256 D1 3.14159 0.00115 0.00000 0.02407 0.02457 -3.11702 D2 -1.04720 0.00307 0.00000 0.04014 0.04054 -1.00666 D3 1.04720 -0.00079 0.00000 0.00222 0.00205 1.04924 D4 1.04720 0.00096 0.00000 0.01359 0.01361 1.06081 D5 3.14159 0.00288 0.00000 0.02965 0.02959 -3.11201 D6 -1.04720 -0.00098 0.00000 -0.00826 -0.00891 -1.05611 D7 -1.04720 -0.00126 0.00000 -0.00788 -0.00764 -1.05484 D8 1.04720 0.00066 0.00000 0.00818 0.00833 1.05553 D9 3.14159 -0.00320 0.00000 -0.02973 -0.03017 3.11143 D10 -2.09440 -0.00141 0.00000 -0.00371 -0.00361 -2.09801 D11 1.04720 -0.00144 0.00000 -0.00450 -0.00440 1.04280 D12 0.00000 0.00379 0.00000 0.04321 0.04275 0.04275 D13 3.14159 0.00376 0.00000 0.04242 0.04196 -3.09963 D14 2.09440 -0.00062 0.00000 0.01129 0.01165 2.10605 D15 -1.04720 -0.00065 0.00000 0.01050 0.01087 -1.03633 D16 -1.04720 -0.00235 0.00000 -0.02948 -0.02987 -1.07707 D17 3.14159 -0.00225 0.00000 -0.04013 -0.03979 3.10180 D18 1.04720 0.00153 0.00000 0.00955 0.00986 1.05706 D19 3.14159 -0.00502 0.00000 -0.05406 -0.05393 3.08767 D20 1.04720 -0.00493 0.00000 -0.06472 -0.06385 0.98335 D21 -1.04720 -0.00115 0.00000 -0.01504 -0.01419 -1.06139 D22 1.04720 0.00185 0.00000 0.01049 0.00930 1.05650 D23 -1.04720 0.00195 0.00000 -0.00017 -0.00062 -1.04782 D24 3.14159 0.00573 0.00000 0.04951 0.04904 -3.09256 D25 3.14159 0.00419 0.00000 0.04220 0.04221 -3.09938 D26 -1.04720 0.00257 0.00000 0.02473 0.02457 -1.02262 D27 1.04720 0.00428 0.00000 0.04308 0.04303 1.09023 D28 -1.04720 0.00075 0.00000 0.03655 0.03669 -1.01051 D29 1.04720 -0.00088 0.00000 0.01908 0.01905 1.06625 D30 3.14159 0.00083 0.00000 0.03744 0.03751 -3.10408 D31 1.04720 -0.00135 0.00000 -0.00290 -0.00282 1.04438 D32 3.14159 -0.00297 0.00000 -0.02037 -0.02046 3.12114 D33 -1.04720 -0.00127 0.00000 -0.00202 -0.00200 -1.04920 D34 3.14159 0.00421 0.00000 0.02806 0.02777 -3.11382 D35 -1.04720 0.00489 0.00000 0.03538 0.03520 -1.01200 D36 1.04720 0.00490 0.00000 0.03551 0.03529 1.08249 D37 1.04720 -0.00516 0.00000 -0.03758 -0.03760 1.00960 D38 -3.14159 -0.00448 0.00000 -0.03026 -0.03017 3.11142 D39 -1.04720 -0.00446 0.00000 -0.03013 -0.03008 -1.07728 D40 -1.04720 -0.00048 0.00000 -0.00683 -0.00669 -1.05389 D41 1.04720 0.00020 0.00000 0.00049 0.00073 1.04793 D42 3.14159 0.00021 0.00000 0.00062 0.00082 -3.14077 D43 3.14159 -0.00004 0.00000 -0.00098 -0.00094 3.14065 D44 -1.04720 0.00345 0.00000 0.03101 0.03054 -1.01666 D45 1.04720 -0.00350 0.00000 -0.03268 -0.03224 1.01496 D46 0.00000 -0.00001 0.00000 -0.00019 -0.00016 -0.00016 D47 2.09440 0.00347 0.00000 0.03179 0.03132 2.12572 D48 -2.09440 -0.00347 0.00000 -0.03189 -0.03146 -2.12585 D49 3.14159 -0.00022 0.00000 -0.00682 -0.00688 3.13472 D50 -1.04720 0.00247 0.00000 0.01782 0.01768 -1.02952 D51 1.04720 -0.00298 0.00000 -0.03211 -0.03191 1.01529 D52 -0.00000 -0.00025 0.00000 -0.00760 -0.00767 -0.00767 D53 2.09440 0.00244 0.00000 0.01703 0.01689 2.11128 D54 -2.09440 -0.00300 0.00000 -0.03290 -0.03270 -2.12709 Item Value Threshold Converged? Maximum Force 0.038501 0.000450 NO RMS Force 0.007964 0.000300 NO Maximum Displacement 0.565272 0.001800 NO RMS Displacement 0.116879 0.001200 NO Predicted change in Energy=-1.698188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082404 -0.020742 -0.107501 2 6 0 0.036294 -0.035401 1.452249 3 6 0 1.488775 -0.035268 2.028680 4 6 0 2.324526 -1.273094 1.625520 5 1 0 3.308581 -1.224344 2.098260 6 1 0 1.816306 -2.178596 1.969436 7 1 0 2.477018 -1.341841 0.548608 8 6 0 1.371810 0.007896 3.564001 9 1 0 2.366860 0.038047 4.015229 10 1 0 0.811098 0.890056 3.886655 11 1 0 0.851856 -0.888628 3.913257 12 17 0 2.352255 1.457129 1.487408 13 1 0 -0.472484 0.848736 1.844234 14 1 0 -0.467991 -0.923872 1.841191 15 6 0 -1.503725 0.011796 -0.530391 16 6 0 -2.034334 -1.086220 -1.367560 17 1 0 -3.088291 -0.940585 -1.605639 18 1 0 -1.434689 -1.131908 -2.285640 19 1 0 -1.891315 -2.030777 -0.826500 20 6 0 -2.386355 1.131736 -0.118871 21 1 0 -3.393372 1.007883 -0.517021 22 1 0 -2.420110 1.176415 0.975758 23 1 0 -1.946617 2.069597 -0.480579 24 1 0 0.383171 -0.897638 -0.552621 25 1 0 0.397051 0.887056 -0.494830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564329 0.000000 3 C 2.651807 1.562682 0.000000 4 C 3.219482 2.607281 1.547007 0.000000 5 H 4.220524 3.541014 2.174957 1.092805 0.000000 6 H 3.546139 2.833586 2.169018 1.093846 1.775972 7 H 2.954052 2.912127 2.207797 1.089825 1.762590 8 C 3.949112 2.498995 1.540375 2.511237 2.723581 9 H 4.795754 3.464939 2.173197 2.726094 2.480975 10 H 4.192992 2.717190 2.183470 3.475976 3.729137 11 H 4.218124 2.729414 2.164606 2.747783 3.072852 12 Cl 3.264261 2.755459 1.807158 2.733854 2.911700 13 H 2.171963 1.092797 2.159171 3.517565 4.319565 14 H 2.182138 1.093142 2.157244 2.822520 3.797218 15 C 1.483256 2.510925 3.937780 4.577598 5.621044 16 C 2.555978 3.652813 5.005121 5.290852 6.370065 17 H 3.482224 4.464646 5.914169 6.312649 7.397253 18 H 2.794218 4.163884 5.325656 5.426675 6.459546 19 H 2.798100 3.590250 4.853773 4.935565 6.020256 20 C 2.576145 3.114458 4.581539 5.569426 6.549739 21 H 3.491173 4.090119 5.603937 6.518259 7.532510 22 H 2.841039 2.780191 4.225659 5.379020 6.312017 23 H 2.825597 3.478330 4.746447 5.818239 6.716962 24 H 1.088044 2.209814 2.937542 2.941790 3.961305 25 H 1.097268 2.184534 2.900111 3.588495 4.433862 6 7 8 9 10 6 H 0.000000 7 H 1.776358 0.000000 8 C 2.742437 3.483657 0.000000 9 H 3.066249 3.732785 1.092996 0.000000 10 H 3.755369 4.347322 1.093942 1.778440 0.000000 11 H 2.524406 3.763963 1.093658 1.778866 1.779349 12 Cl 3.706492 2.954851 2.715471 2.898945 2.907425 13 H 3.797233 3.895746 2.658201 3.665011 2.412627 14 H 2.609366 3.243230 2.687217 3.699745 3.018331 15 C 4.697825 4.340839 5.003275 5.970325 5.063599 16 C 5.211166 4.908089 6.092553 7.043359 6.293562 17 H 6.194264 5.981174 6.893278 7.893703 6.980097 18 H 5.456207 4.835130 6.587404 7.451276 6.872344 19 H 4.646027 4.631186 5.837865 6.771590 6.168316 20 C 5.742968 5.496954 5.380554 6.393746 5.130921 21 H 6.593699 6.412351 6.353084 7.393385 6.089648 22 H 5.494608 5.523217 4.737414 5.783541 4.358442 23 H 6.181368 5.680289 5.623273 6.553287 5.298022 24 H 3.171041 2.407118 4.329431 5.067128 4.804804 25 H 4.181520 3.222267 4.265816 4.994156 4.401006 11 12 13 14 15 11 H 0.000000 12 Cl 3.693036 0.000000 13 H 3.008848 2.911462 0.000000 14 H 2.456969 3.707845 1.772617 0.000000 15 C 5.109358 4.585748 2.720804 2.751840 0.000000 16 C 6.021310 5.819074 4.061903 3.574335 1.479201 17 H 6.781273 6.701903 4.684628 4.329767 2.138699 18 H 6.611641 5.939692 4.680241 4.243645 2.096121 19 H 5.594175 5.960498 4.175823 3.219886 2.100002 20 C 5.552111 5.014024 2.756224 3.427461 1.484133 21 H 6.422311 6.101785 3.759314 4.225008 2.136150 22 H 4.857887 4.807915 2.157515 2.995154 2.112957 23 H 5.990688 4.767430 3.011366 4.066671 2.105513 24 H 4.490414 3.685639 3.086565 2.540768 2.094741 25 H 4.774006 2.842019 2.495752 3.079733 2.092916 16 17 18 19 20 16 C 0.000000 17 H 1.090283 0.000000 18 H 1.097512 1.798168 0.000000 19 H 1.097902 1.796754 1.773573 0.000000 20 C 2.569527 2.645317 3.274850 3.278306 0.000000 21 H 2.637360 2.252707 3.397523 3.403734 1.089930 22 H 3.280165 3.404668 4.115353 3.716697 1.096061 23 H 3.279270 3.410333 3.710789 4.115312 1.097172 24 H 2.558128 3.627911 2.522469 2.555837 3.460747 25 H 3.250709 4.089227 3.261670 3.722953 2.819320 21 22 23 24 25 21 H 0.000000 22 H 1.789981 0.000000 23 H 1.794900 1.772819 0.000000 24 H 4.230196 3.807364 3.773273 0.000000 25 H 3.792414 3.191043 2.625146 1.785684 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041408 0.164661 -0.568047 2 6 0 0.027632 0.102549 0.621712 3 6 0 -1.479057 0.281638 0.247829 4 6 0 -1.808923 1.651121 -0.391652 5 1 0 -2.882256 1.719457 -0.585328 6 1 0 -1.527505 2.449460 0.301138 7 1 0 -1.290693 1.806408 -1.337719 8 6 0 -2.293967 0.129194 1.546073 9 1 0 -3.361889 0.218809 1.331243 10 1 0 -2.107753 -0.843782 2.010132 11 1 0 -2.007025 0.916619 2.248722 12 17 0 -1.978713 -1.031870 -0.888332 13 1 0 0.131080 -0.868911 1.111375 14 1 0 0.277911 0.881938 1.346192 15 6 0 2.429796 -0.051351 -0.092899 16 6 0 3.441728 1.004981 -0.312420 17 1 0 4.416554 0.720288 0.084293 18 1 0 3.505168 1.193801 -1.391704 19 1 0 3.087029 1.925931 0.168651 20 6 0 2.802275 -1.311863 0.596319 21 1 0 3.856373 -1.313934 0.873485 22 1 0 2.180234 -1.426965 1.491397 23 1 0 2.583648 -2.151165 -0.075664 24 1 0 1.003386 1.125812 -1.076557 25 1 0 0.808502 -0.637564 -1.279515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1819748 0.6452929 0.6132585 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 549.7058738921 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 3.18D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999819 0.017635 -0.006530 -0.003049 Ang= 2.18 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= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 267. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 613 526. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-14 for 1186 1157. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -774.488777212 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.008787144 -0.006646258 0.000483507 2 6 0.009104629 0.005309196 -0.000346722 3 6 -0.010451968 -0.022676317 0.005284054 4 6 -0.003596925 0.007957460 -0.000638068 5 1 0.000043894 -0.000230389 0.000880224 6 1 -0.000594756 -0.000704645 0.000022928 7 1 -0.000697460 0.000059309 -0.002854575 8 6 0.000228254 0.004454449 -0.003635484 9 1 -0.000009114 -0.000305901 0.000693857 10 1 0.000009867 -0.000243915 0.001125106 11 1 -0.000106091 -0.000621961 0.000712365 12 17 0.005012855 0.010571394 -0.005705556 13 1 -0.000081282 -0.000967731 0.001412989 14 1 -0.000382972 -0.000729776 0.000628702 15 6 -0.001398178 0.002666558 0.000244030 16 6 -0.004223455 0.014408389 0.007615613 17 1 0.000736919 -0.002342293 -0.001339670 18 1 0.002452656 -0.003652551 -0.000860453 19 1 0.003140285 -0.002842100 -0.001485784 20 6 0.001396778 -0.013242618 -0.008818750 21 1 -0.000144621 0.002199716 0.001165915 22 1 0.000507575 0.003220287 0.001532942 23 1 0.000996059 0.002639623 0.002848988 24 1 0.005208173 -0.000593229 0.000175393 25 1 0.001636022 0.002313305 0.000858449 ------------------------------------------------------------------- Cartesian Forces: Max 0.022676317 RMS 0.004963627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012838982 RMS 0.002742570 Search for a local minimum. Step number 2 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-02 DEPred=-1.70D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0879D+00 Trust test= 8.32D-01 RLast= 3.63D-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 0.00237 0.00241 0.03210 0.04148 Eigenvalues --- 0.04404 0.04808 0.05294 0.05363 0.05535 Eigenvalues --- 0.05675 0.05692 0.06521 0.06968 0.07005 Eigenvalues --- 0.07117 0.07257 0.07477 0.08732 0.09183 Eigenvalues --- 0.12513 0.12576 0.15540 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16202 0.17641 Eigenvalues --- 0.18332 0.21190 0.23373 0.24583 0.25000 Eigenvalues --- 0.25596 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.29194 0.34111 0.34662 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 0.36740 RFO step: Lambda=-5.77371045D-03 EMin= 2.36534362D-03 Quartic linear search produced a step of 0.04490. Iteration 1 RMS(Cart)= 0.07347471 RMS(Int)= 0.00181066 Iteration 2 RMS(Cart)= 0.00304412 RMS(Int)= 0.00024443 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00024442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95615 -0.00260 0.00206 -0.00223 -0.00017 2.95598 R2 2.80295 -0.00348 -0.00481 -0.02883 -0.03365 2.76930 R3 2.05610 0.00264 -0.00017 0.00717 0.00700 2.06311 R4 2.07354 0.00232 0.00062 0.00892 0.00954 2.08307 R5 2.95304 -0.01094 0.00192 -0.03247 -0.03054 2.92250 R6 2.06509 -0.00024 0.00024 0.00011 0.00035 2.06544 R7 2.06574 0.00099 0.00027 0.00382 0.00408 2.06982 R8 2.92342 -0.00760 0.00059 -0.02508 -0.02449 2.89893 R9 2.91089 -0.00104 0.00003 -0.00361 -0.00358 2.90731 R10 3.41503 0.01284 0.00400 0.05791 0.06191 3.47694 R11 2.06510 0.00041 0.00024 0.00201 0.00225 2.06735 R12 2.06707 0.00087 0.00033 0.00366 0.00399 2.07106 R13 2.05947 0.00272 -0.00001 0.00794 0.00792 2.06739 R14 2.06546 0.00028 0.00025 0.00168 0.00193 2.06740 R15 2.06725 0.00013 0.00033 0.00152 0.00186 2.06911 R16 2.06671 0.00078 0.00031 0.00334 0.00365 2.07036 R17 2.79528 -0.00711 -0.00516 -0.04295 -0.04811 2.74717 R18 2.80460 -0.00645 -0.00474 -0.03917 -0.04391 2.76070 R19 2.06034 -0.00073 0.00002 -0.00205 -0.00202 2.05831 R20 2.07400 0.00220 0.00064 0.00863 0.00927 2.08326 R21 2.07473 0.00213 0.00067 0.00854 0.00921 2.08395 R22 2.05967 -0.00054 -0.00001 -0.00161 -0.00162 2.05805 R23 2.07125 0.00165 0.00051 0.00660 0.00711 2.07837 R24 2.07335 0.00172 0.00061 0.00712 0.00772 2.08108 A1 1.93605 0.00532 0.00114 0.03429 0.03515 1.97120 A2 1.94753 -0.00302 0.00166 -0.00939 -0.00891 1.93862 A3 1.90346 -0.00270 -0.00032 -0.03096 -0.03130 1.87215 A4 1.88712 0.00125 -0.00106 0.03061 0.02917 1.91629 A5 1.87540 -0.00120 -0.00158 -0.01029 -0.01136 1.86404 A6 1.91282 0.00042 0.00010 -0.01431 -0.01458 1.89823 A7 2.02452 -0.01016 0.00511 -0.03204 -0.02697 1.99755 A8 1.89098 0.00398 -0.00088 0.02599 0.02518 1.91616 A9 1.90432 0.00286 -0.00028 0.00464 0.00398 1.90830 A10 1.87586 0.00284 -0.00156 0.01083 0.00946 1.88533 A11 1.87298 0.00259 -0.00169 -0.00633 -0.00825 1.86473 A12 1.89144 -0.00184 -0.00086 -0.00202 -0.00303 1.88841 A13 1.98881 -0.00372 0.00351 -0.01157 -0.00898 1.97982 A14 1.87244 0.00197 -0.00172 0.01857 0.01671 1.88914 A15 1.91103 -0.00079 0.00002 -0.02798 -0.02825 1.88278 A16 1.89990 0.00345 -0.00048 0.03720 0.03669 1.93658 A17 1.90138 0.00011 -0.00042 -0.01413 -0.01502 1.88636 A18 1.88775 -0.00088 -0.00103 -0.00061 -0.00138 1.88637 A19 1.91564 0.00014 0.00022 0.00371 0.00392 1.91955 A20 1.90649 -0.00005 -0.00019 -0.00311 -0.00330 1.90320 A21 1.96447 -0.00106 0.00242 0.00141 0.00380 1.96827 A22 1.89579 -0.00005 -0.00067 -0.00246 -0.00312 1.89266 A23 1.87998 0.00092 -0.00138 0.00495 0.00353 1.88352 A24 1.90020 0.00014 -0.00047 -0.00462 -0.00510 1.89510 A25 1.92104 0.00049 0.00047 0.00418 0.00460 1.92564 A26 1.93424 0.00153 0.00106 0.01453 0.01554 1.94978 A27 1.90861 0.00022 -0.00009 0.00012 0.00002 1.90864 A28 1.89929 -0.00083 -0.00051 -0.00508 -0.00567 1.89362 A29 1.90033 -0.00070 -0.00046 -0.00877 -0.00923 1.89110 A30 1.89988 -0.00077 -0.00048 -0.00550 -0.00601 1.89387 A31 2.08152 -0.00340 -0.00058 -0.01574 -0.01650 2.06503 A32 2.10293 0.00206 0.00038 0.00965 0.00984 2.11277 A33 2.09873 0.00134 0.00019 0.00611 0.00611 2.10484 A34 1.95109 0.00459 0.00182 0.04375 0.04510 1.99619 A35 1.88425 0.00107 -0.00118 -0.00148 -0.00313 1.88112 A36 1.88913 0.00022 -0.00097 -0.00611 -0.00748 1.88165 A37 1.92950 -0.00114 0.00085 0.00461 0.00496 1.93446 A38 1.92672 -0.00075 0.00072 0.00640 0.00673 1.93346 A39 1.88100 -0.00424 -0.00133 -0.05096 -0.05270 1.82830 A40 1.94167 0.00365 0.00139 0.03436 0.03536 1.97703 A41 1.90286 0.00175 -0.00035 0.00645 0.00581 1.90867 A42 1.89154 0.00112 -0.00086 0.00086 -0.00023 1.89131 A43 1.91878 -0.00155 0.00037 -0.00190 -0.00196 1.91682 A44 1.92518 -0.00113 0.00065 0.00194 0.00227 1.92745 A45 1.88256 -0.00401 -0.00126 -0.04404 -0.04541 1.83716 D1 -3.11702 0.00038 0.00110 -0.01981 -0.01856 -3.13559 D2 -1.00666 0.00023 0.00182 -0.00751 -0.00569 -1.01235 D3 1.04924 0.00187 0.00009 0.00738 0.00758 1.05682 D4 1.06081 -0.00282 0.00061 -0.07590 -0.07505 0.98577 D5 -3.11201 -0.00297 0.00133 -0.06360 -0.06217 3.10901 D6 -1.05611 -0.00133 -0.00040 -0.04870 -0.04890 -1.10501 D7 -1.05484 0.00041 -0.00034 -0.03112 -0.03166 -1.08650 D8 1.05553 0.00026 0.00037 -0.01882 -0.01879 1.03674 D9 3.11143 0.00190 -0.00135 -0.00392 -0.00552 3.10591 D10 -2.09801 -0.00031 -0.00016 0.00258 0.00209 -2.09592 D11 1.04280 -0.00003 -0.00020 0.03886 0.03820 1.08100 D12 0.04275 0.00013 0.00192 0.03296 0.03540 0.07815 D13 -3.09963 0.00042 0.00188 0.06924 0.07151 -3.02812 D14 2.10605 0.00065 0.00052 0.02683 0.02736 2.13341 D15 -1.03633 0.00094 0.00049 0.06311 0.06347 -0.97286 D16 -1.07707 0.00269 -0.00134 0.04205 0.04043 -1.03664 D17 3.10180 -0.00073 -0.00179 -0.01058 -0.01240 3.08940 D18 1.05706 -0.00036 0.00044 -0.00534 -0.00482 1.05224 D19 3.08767 0.00213 -0.00242 0.02144 0.01883 3.10650 D20 0.98335 -0.00128 -0.00287 -0.03120 -0.03400 0.94935 D21 -1.06139 -0.00091 -0.00064 -0.02595 -0.02643 -1.08782 D22 1.05650 0.00154 0.00042 0.02153 0.02182 1.07832 D23 -1.04782 -0.00187 -0.00003 -0.03110 -0.03101 -1.07883 D24 -3.09256 -0.00151 0.00220 -0.02586 -0.02344 -3.11600 D25 -3.09938 -0.00176 0.00190 -0.01860 -0.01664 -3.11602 D26 -1.02262 -0.00177 0.00110 -0.02126 -0.02010 -1.04273 D27 1.09023 -0.00232 0.00193 -0.02834 -0.02636 1.06387 D28 -1.01051 0.00079 0.00165 0.02378 0.02547 -0.98504 D29 1.06625 0.00078 0.00086 0.02112 0.02200 1.08825 D30 -3.10408 0.00022 0.00168 0.01405 0.01574 -3.08834 D31 1.04438 0.00175 -0.00013 0.03615 0.03596 1.08033 D32 3.12114 0.00174 -0.00092 0.03349 0.03249 -3.12956 D33 -1.04920 0.00119 -0.00009 0.02641 0.02623 -1.02296 D34 -3.11382 -0.00053 0.00125 0.00951 0.01096 -3.10285 D35 -1.01200 -0.00025 0.00158 0.01530 0.01713 -0.99487 D36 1.08249 -0.00011 0.00158 0.01764 0.01947 1.10196 D37 1.00960 0.00069 -0.00169 -0.01032 -0.01225 0.99735 D38 3.11142 0.00097 -0.00135 -0.00453 -0.00608 3.10534 D39 -1.07728 0.00111 -0.00135 -0.00218 -0.00374 -1.08102 D40 -1.05389 -0.00086 -0.00030 -0.01377 -0.01412 -1.06801 D41 1.04793 -0.00058 0.00003 -0.00798 -0.00796 1.03997 D42 -3.14077 -0.00044 0.00004 -0.00564 -0.00561 3.13680 D43 3.14065 0.00008 -0.00004 0.01161 0.01142 -3.13111 D44 -1.01666 0.00225 0.00137 0.04389 0.04516 -0.97149 D45 1.01496 -0.00205 -0.00145 -0.02008 -0.02160 0.99335 D46 -0.00016 -0.00021 -0.00001 -0.02458 -0.02452 -0.02468 D47 2.12572 0.00197 0.00141 0.00770 0.00923 2.13494 D48 -2.12585 -0.00233 -0.00141 -0.05626 -0.05754 -2.18340 D49 3.13472 -0.00042 -0.00031 -0.05640 -0.05691 3.07781 D50 -1.02952 0.00114 0.00079 -0.03244 -0.03170 -1.06122 D51 1.01529 -0.00204 -0.00143 -0.08092 -0.08260 0.93269 D52 -0.00767 -0.00014 -0.00034 -0.01978 -0.01999 -0.02766 D53 2.11128 0.00143 0.00076 0.00418 0.00522 2.11651 D54 -2.12709 -0.00176 -0.00147 -0.04430 -0.04568 -2.17277 Item Value Threshold Converged? Maximum Force 0.012839 0.000450 NO RMS Force 0.002743 0.000300 NO Maximum Displacement 0.232119 0.001800 NO RMS Displacement 0.073770 0.001200 NO Predicted change in Energy=-3.110407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121316 -0.019795 -0.046085 2 6 0 0.003232 -0.034349 1.513119 3 6 0 1.457440 -0.056746 2.038947 4 6 0 2.259843 -1.274273 1.562419 5 1 0 3.267835 -1.247074 1.986729 6 1 0 1.762717 -2.187785 1.908081 7 1 0 2.354186 -1.319451 0.473413 8 6 0 1.414926 0.007191 3.575510 9 1 0 2.429854 0.032996 3.983106 10 1 0 0.875884 0.892107 3.929374 11 1 0 0.910461 -0.885134 3.962269 12 17 0 2.302484 1.458950 1.427500 13 1 0 -0.494406 0.843873 1.932280 14 1 0 -0.490840 -0.928537 1.908100 15 6 0 -1.511822 0.009383 -0.507806 16 6 0 -1.984280 -1.082934 -1.342665 17 1 0 -3.023008 -0.991348 -1.657370 18 1 0 -1.314793 -1.153288 -2.215680 19 1 0 -1.824514 -2.023584 -0.789701 20 6 0 -2.392139 1.127571 -0.177773 21 1 0 -3.376746 1.050127 -0.636720 22 1 0 -2.494589 1.200741 0.914822 23 1 0 -1.896805 2.061707 -0.485678 24 1 0 0.397645 -0.871924 -0.489335 25 1 0 0.352667 0.909009 -0.403520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564239 0.000000 3 C 2.615568 1.546518 0.000000 4 C 3.135430 2.575293 1.534048 0.000000 5 H 4.138224 3.514633 2.167288 1.093996 0.000000 6 H 3.473979 2.808749 2.156767 1.095956 1.776655 7 H 2.843782 2.873927 2.202152 1.094018 1.769215 8 C 3.934047 2.499612 1.538480 2.531516 2.744208 9 H 4.769239 3.463216 2.175637 2.756372 2.515216 10 H 4.198839 2.730958 2.193683 3.494428 3.751186 11 H 4.228508 2.746859 2.164389 2.780565 3.096930 12 Cl 3.198898 2.742960 1.839919 2.736884 2.926980 13 H 2.190672 1.092983 2.152253 3.494170 4.304589 14 H 2.186596 1.095304 2.138442 2.793794 3.772968 15 C 1.465450 2.526151 3.912396 4.489885 5.535930 16 C 2.506395 3.633901 4.932930 5.146718 6.220653 17 H 3.458319 4.486199 5.883082 6.193190 7.274583 18 H 2.723295 4.110129 5.195145 5.202566 6.218483 19 H 2.732950 3.549746 4.758248 4.772411 5.851799 20 C 2.547631 3.153883 4.597360 5.517070 6.508404 21 H 3.477269 4.149958 5.635044 6.481526 7.504004 22 H 2.836454 2.850003 4.296913 5.399046 6.351875 23 H 2.770965 3.463925 4.702396 5.709744 6.613194 24 H 1.091749 2.206109 2.860051 2.799885 3.809150 25 H 1.102314 2.164610 2.849360 3.502707 4.342832 6 7 8 9 10 6 H 0.000000 7 H 1.778233 0.000000 8 C 2.778344 3.502170 0.000000 9 H 3.111698 3.762019 1.094020 0.000000 10 H 3.789173 4.361197 1.094926 1.776452 0.000000 11 H 2.577387 3.800670 1.095587 1.775374 1.777883 12 Cl 3.717658 2.938106 2.740313 2.929282 2.935281 13 H 3.779700 3.862996 2.654391 3.662609 2.422479 14 H 2.581515 3.210188 2.699590 3.709534 3.044377 15 C 4.624572 4.204118 5.023876 5.975421 5.115556 16 C 5.082129 4.709179 6.077123 7.006691 6.314723 17 H 6.086630 5.793280 6.933641 7.911887 7.068272 18 H 5.248491 4.551949 6.506609 7.338569 6.836988 19 H 4.491461 4.421854 5.802852 6.716313 6.169528 20 C 5.710096 5.379550 5.462246 6.462401 5.253958 21 H 6.585907 6.300069 6.464574 7.489589 6.241719 22 H 5.531123 5.482410 4.877308 5.918457 4.532424 23 H 6.097570 5.515705 5.628663 6.542604 5.343075 24 H 3.056552 2.226031 4.281433 4.995145 4.781789 25 H 4.113620 3.121077 4.215964 4.931997 4.364403 11 12 13 14 15 11 H 0.000000 12 Cl 3.722568 0.000000 13 H 3.013962 2.907871 0.000000 14 H 2.486993 3.705904 1.772578 0.000000 15 C 5.162285 4.516147 2.772279 2.785445 0.000000 16 C 6.046567 5.701871 4.081369 3.580737 1.453740 17 H 6.860306 6.624292 4.758934 4.373603 2.146309 18 H 6.571964 5.760316 4.676244 4.211291 2.075441 19 H 5.599765 5.837476 4.171412 3.202491 2.076101 20 C 5.665518 4.972544 2.852052 3.491903 1.460898 21 H 6.578455 6.056549 3.866547 4.326624 2.139557 22 H 5.023163 4.831295 2.272291 3.087951 2.099770 23 H 6.029000 4.653771 3.048994 4.080254 2.088237 24 H 4.481063 3.568703 3.099021 2.557402 2.103119 25 H 4.752915 2.730724 2.485505 3.071102 2.072806 16 17 18 19 20 16 C 0.000000 17 H 1.089212 0.000000 18 H 1.102415 1.804420 0.000000 19 H 1.102777 1.804092 1.746610 0.000000 20 C 2.531729 2.660267 3.242847 3.259820 0.000000 21 H 2.643343 2.309649 3.405848 3.446814 1.089073 22 H 3.251435 3.420622 4.090650 3.708190 1.099824 23 H 3.260497 3.458662 3.697004 4.097225 1.101260 24 H 2.538950 3.616550 2.447832 2.520819 3.446440 25 H 3.211098 4.071693 3.212074 3.672786 2.762733 21 22 23 24 25 21 H 0.000000 22 H 1.791136 0.000000 23 H 1.798982 1.749287 0.000000 24 H 4.238164 3.825260 3.724340 0.000000 25 H 3.739361 3.151190 2.528949 1.783567 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021390 0.140106 -0.499765 2 6 0 -0.001988 0.117681 0.683045 3 6 0 -1.476972 0.303669 0.256961 4 6 0 -1.738864 1.627123 -0.473235 5 1 0 -2.800191 1.711665 -0.724761 6 1 0 -1.471930 2.459330 0.188050 7 1 0 -1.164893 1.720289 -1.399924 8 6 0 -2.359426 0.183327 1.511439 9 1 0 -3.416283 0.270679 1.242548 10 1 0 -2.208909 -0.773321 2.022352 11 1 0 -2.112697 0.992229 2.207940 12 17 0 -1.913567 -1.073330 -0.882582 13 1 0 0.077174 -0.829356 1.222921 14 1 0 0.231689 0.929451 1.380264 15 6 0 2.406774 -0.046812 -0.060090 16 6 0 3.368556 1.005451 -0.344835 17 1 0 4.379911 0.795602 0.000864 18 1 0 3.355724 1.188089 -1.431939 19 1 0 2.988513 1.939567 0.101385 20 6 0 2.825985 -1.276557 0.607902 21 1 0 3.893177 -1.307194 0.822945 22 1 0 2.254120 -1.398614 1.539398 23 1 0 2.536427 -2.130708 -0.024043 24 1 0 0.937328 1.064740 -1.074135 25 1 0 0.778742 -0.709757 -1.158515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1735946 0.6588589 0.6244681 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.1422565022 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 3.04D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999856 0.016156 0.004398 -0.002590 Ang= 1.94 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= 8792832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1701. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1701 1683. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1701. Iteration 1 A^-1*A deviation from orthogonality is 9.15D-15 for 1447 1421. Error on total polarization charges = 0.00870 SCF Done: E(RB3LYP) = -774.491646711 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0060 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 0.004662377 -0.000283091 0.003594536 2 6 0.002920016 0.001074743 -0.000456788 3 6 -0.005933748 -0.008690780 0.002290943 4 6 0.000318552 0.002433090 0.000619557 5 1 -0.000405319 -0.000511146 0.000103545 6 1 0.000107127 -0.000063486 -0.000104825 7 1 -0.000444039 0.000604960 0.000710287 8 6 0.002097799 0.001772323 -0.002051995 9 1 -0.000213662 -0.000290923 -0.000062544 10 1 0.000127702 -0.000528809 -0.000964176 11 1 0.000046250 -0.000138179 -0.000319072 12 17 0.003266966 0.005140817 -0.001168728 13 1 -0.001124077 -0.000523007 -0.000727953 14 1 -0.000893160 0.000179810 -0.000364072 15 6 -0.000557445 0.001852293 -0.002238579 16 6 -0.003667131 -0.003382173 -0.001737987 17 1 0.000431062 -0.000413132 -0.000278729 18 1 -0.000220042 -0.001749949 -0.000131269 19 1 0.000605300 -0.001126090 -0.001611705 20 6 -0.001863959 0.002928562 -0.000119144 21 1 0.000120656 0.000106046 0.000433711 22 1 0.000025373 0.001203884 0.000679623 23 1 -0.000827159 0.000561424 0.001772123 24 1 0.000857112 0.000390735 0.001266943 25 1 0.000563449 -0.000547922 0.000866300 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690780 RMS 0.001966146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008106124 RMS 0.001484675 Search for a local minimum. Step number 3 out of a maximum of 133 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= -2.87D-03 DEPred=-3.11D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 8.4853D-01 8.8942D-01 Trust test= 9.23D-01 RLast= 2.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00240 0.00265 0.03325 0.03708 Eigenvalues --- 0.04053 0.04823 0.05324 0.05348 0.05413 Eigenvalues --- 0.05652 0.05696 0.06524 0.06588 0.06693 Eigenvalues --- 0.07069 0.07154 0.07516 0.08610 0.09346 Eigenvalues --- 0.12343 0.12821 0.15035 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16115 0.16323 0.17972 Eigenvalues --- 0.18600 0.21387 0.23563 0.24435 0.25152 Eigenvalues --- 0.25371 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28639 0.31738 0.34585 0.34715 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 0.35297 0.39119 RFO step: Lambda=-1.51669161D-03 EMin= 2.33914819D-03 Quartic linear search produced a step of -0.01788. Iteration 1 RMS(Cart)= 0.04172526 RMS(Int)= 0.00119687 Iteration 2 RMS(Cart)= 0.00190202 RMS(Int)= 0.00046987 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00046987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95598 -0.00257 0.00000 -0.00599 -0.00599 2.94999 R2 2.76930 0.00670 0.00060 0.00872 0.00932 2.77862 R3 2.06311 -0.00041 -0.00013 0.00028 0.00015 2.06326 R4 2.08307 -0.00050 -0.00017 0.00146 0.00129 2.08436 R5 2.92250 -0.00125 0.00055 -0.00860 -0.00806 2.91444 R6 2.06544 -0.00019 -0.00001 -0.00016 -0.00016 2.06527 R7 2.06982 0.00012 -0.00007 0.00152 0.00145 2.07127 R8 2.89893 -0.00258 0.00044 -0.01307 -0.01263 2.88630 R9 2.90731 -0.00344 0.00006 -0.01186 -0.01179 2.89552 R10 3.47694 0.00613 -0.00111 0.03728 0.03618 3.51312 R11 2.06735 -0.00035 -0.00004 -0.00015 -0.00019 2.06716 R12 2.07106 -0.00004 -0.00007 0.00115 0.00107 2.07213 R13 2.06739 -0.00076 -0.00014 -0.00028 -0.00042 2.06698 R14 2.06740 -0.00022 -0.00003 0.00013 0.00009 2.06749 R15 2.06911 -0.00080 -0.00003 -0.00135 -0.00138 2.06773 R16 2.07036 -0.00003 -0.00007 0.00106 0.00099 2.07135 R17 2.74717 0.00811 0.00086 0.00965 0.01051 2.75768 R18 2.76070 0.00584 0.00079 0.00375 0.00453 2.76523 R19 2.05831 -0.00036 0.00004 -0.00137 -0.00134 2.05697 R20 2.08326 0.00007 -0.00017 0.00293 0.00277 2.08603 R21 2.08395 0.00025 -0.00016 0.00344 0.00327 2.08722 R22 2.05805 -0.00030 0.00003 -0.00115 -0.00112 2.05693 R23 2.07837 0.00076 -0.00013 0.00415 0.00402 2.08239 R24 2.08108 -0.00040 -0.00014 0.00132 0.00118 2.08226 A1 1.97120 -0.00035 -0.00063 0.00838 0.00772 1.97892 A2 1.93862 -0.00077 0.00016 -0.00504 -0.00505 1.93356 A3 1.87215 -0.00072 0.00056 -0.01765 -0.01713 1.85503 A4 1.91629 0.00125 -0.00052 0.01882 0.01827 1.93456 A5 1.86404 0.00060 0.00020 -0.00102 -0.00079 1.86325 A6 1.89823 -0.00001 0.00026 -0.00483 -0.00469 1.89354 A7 1.99755 -0.00158 0.00048 -0.00523 -0.00474 1.99281 A8 1.91616 -0.00018 -0.00045 0.00029 -0.00016 1.91600 A9 1.90830 -0.00006 -0.00007 -0.00326 -0.00332 1.90498 A10 1.88533 0.00132 -0.00017 0.01116 0.01099 1.89631 A11 1.86473 0.00107 0.00015 0.00476 0.00490 1.86963 A12 1.88841 -0.00051 0.00005 -0.00788 -0.00786 1.88055 A13 1.97982 -0.00015 0.00016 0.00791 0.00795 1.98777 A14 1.88914 0.00103 -0.00030 0.01112 0.01071 1.89985 A15 1.88278 0.00023 0.00051 -0.00415 -0.00356 1.87922 A16 1.93658 -0.00018 -0.00066 0.00751 0.00669 1.94327 A17 1.88636 0.00006 0.00027 -0.00831 -0.00801 1.87835 A18 1.88637 -0.00103 0.00002 -0.01579 -0.01574 1.87064 A19 1.91955 0.00062 -0.00007 0.00515 0.00508 1.92463 A20 1.90320 0.00029 0.00006 0.00035 0.00040 1.90360 A21 1.96827 -0.00112 -0.00007 -0.00261 -0.00268 1.96559 A22 1.89266 -0.00038 0.00006 -0.00347 -0.00342 1.88924 A23 1.88352 0.00033 -0.00006 0.00155 0.00149 1.88501 A24 1.89510 0.00027 0.00009 -0.00112 -0.00103 1.89407 A25 1.92564 0.00029 -0.00008 0.00393 0.00385 1.92949 A26 1.94978 -0.00100 -0.00028 -0.00092 -0.00120 1.94858 A27 1.90864 -0.00037 -0.00000 -0.00296 -0.00296 1.90568 A28 1.89362 0.00051 0.00010 0.00227 0.00237 1.89599 A29 1.89110 0.00005 0.00016 -0.00241 -0.00225 1.88885 A30 1.89387 0.00056 0.00011 -0.00000 0.00010 1.89397 A31 2.06503 0.00180 0.00029 0.00378 0.00110 2.06613 A32 2.11277 -0.00254 -0.00018 -0.00524 -0.00832 2.10446 A33 2.10484 0.00076 -0.00011 0.00585 0.00275 2.10759 A34 1.99619 0.00021 -0.00081 0.01520 0.01426 2.01045 A35 1.88112 0.00169 0.00006 0.00607 0.00607 1.88719 A36 1.88165 0.00191 0.00013 0.00774 0.00780 1.88945 A37 1.93446 -0.00092 -0.00009 -0.00240 -0.00258 1.93188 A38 1.93346 -0.00074 -0.00012 0.00072 0.00046 1.93391 A39 1.82830 -0.00226 0.00094 -0.03104 -0.03009 1.79821 A40 1.97703 0.00000 -0.00063 0.01131 0.01058 1.98761 A41 1.90867 0.00067 -0.00010 0.00251 0.00239 1.91106 A42 1.89131 0.00207 0.00000 0.01112 0.01104 1.90235 A43 1.91682 -0.00047 0.00004 -0.00342 -0.00340 1.91341 A44 1.92745 -0.00047 -0.00004 0.00258 0.00238 1.92983 A45 1.83716 -0.00190 0.00081 -0.02672 -0.02589 1.81126 D1 -3.13559 0.00026 0.00033 0.02967 0.02999 -3.10560 D2 -1.01235 0.00073 0.00010 0.04077 0.04086 -0.97149 D3 1.05682 -0.00002 -0.00014 0.02939 0.02924 1.08606 D4 0.98577 -0.00054 0.00134 0.00245 0.00384 0.98961 D5 3.10901 -0.00006 0.00111 0.01355 0.01471 3.12372 D6 -1.10501 -0.00082 0.00087 0.00217 0.00309 -1.10192 D7 -1.08650 0.00034 0.00057 0.02192 0.02245 -1.06405 D8 1.03674 0.00082 0.00034 0.03303 0.03332 1.07006 D9 3.10591 0.00006 0.00010 0.02165 0.02170 3.12761 D10 -2.09592 -0.00002 -0.00004 0.02766 0.02735 -2.06857 D11 1.08100 -0.00065 -0.00068 -0.11399 -0.11452 0.96648 D12 0.07815 -0.00032 -0.00063 0.04151 0.04072 0.11887 D13 -3.02812 -0.00096 -0.00128 -0.10013 -0.10114 -3.12926 D14 2.13341 0.00067 -0.00049 0.04518 0.04448 2.17789 D15 -0.97286 0.00004 -0.00113 -0.09647 -0.09739 -1.07025 D16 -1.03664 0.00016 -0.00072 0.01767 0.01698 -1.01966 D17 3.08940 -0.00027 0.00022 -0.00562 -0.00543 3.08398 D18 1.05224 0.00029 0.00009 0.00931 0.00940 1.06163 D19 3.10650 0.00047 -0.00034 0.01249 0.01219 3.11869 D20 0.94935 0.00004 0.00061 -0.01081 -0.01022 0.93913 D21 -1.08782 0.00059 0.00047 0.00413 0.00461 -1.08321 D22 1.07832 -0.00015 -0.00039 0.01366 0.01329 1.09161 D23 -1.07883 -0.00057 0.00055 -0.00963 -0.00912 -1.08795 D24 -3.11600 -0.00002 0.00042 0.00531 0.00571 -3.11029 D25 -3.11602 -0.00018 0.00030 0.03008 0.03036 -3.08566 D26 -1.04273 -0.00010 0.00036 0.02911 0.02945 -1.01327 D27 1.06387 -0.00028 0.00047 0.02623 0.02669 1.09056 D28 -0.98504 0.00092 -0.00046 0.05600 0.05556 -0.92948 D29 1.08825 0.00100 -0.00039 0.05504 0.05466 1.14291 D30 -3.08834 0.00081 -0.00028 0.05216 0.05189 -3.03645 D31 1.08033 -0.00041 -0.00064 0.03605 0.03541 1.11574 D32 -3.12956 -0.00032 -0.00058 0.03508 0.03450 -3.09506 D33 -1.02296 -0.00051 -0.00047 0.03220 0.03174 -0.99122 D34 -3.10285 -0.00001 -0.00020 0.00609 0.00592 -3.09693 D35 -0.99487 0.00016 -0.00031 0.01104 0.01077 -0.98411 D36 1.10196 -0.00002 -0.00035 0.00849 0.00818 1.11013 D37 0.99735 -0.00042 0.00022 -0.01673 -0.01653 0.98082 D38 3.10534 -0.00024 0.00011 -0.01178 -0.01169 3.09365 D39 -1.08102 -0.00043 0.00007 -0.01433 -0.01428 -1.09530 D40 -1.06801 0.00025 0.00025 -0.00130 -0.00107 -1.06908 D41 1.03997 0.00042 0.00014 0.00365 0.00378 1.04375 D42 3.13680 0.00024 0.00010 0.00110 0.00119 3.13799 D43 -3.13111 -0.00023 -0.00020 -0.08938 -0.08982 3.06225 D44 -0.97149 0.00001 -0.00081 -0.07743 -0.07845 -1.04994 D45 0.99335 -0.00087 0.00039 -0.10665 -0.10657 0.88678 D46 -0.02468 0.00033 0.00044 0.05137 0.05208 0.02740 D47 2.13494 0.00057 -0.00016 0.06332 0.06345 2.19839 D48 -2.18340 -0.00031 0.00103 0.03410 0.03532 -2.14807 D49 3.07781 0.00059 0.00102 0.04666 0.04760 3.12540 D50 -1.06122 0.00048 0.00057 0.05197 0.05242 -1.00880 D51 0.93269 -0.00031 0.00148 0.02766 0.02894 0.96163 D52 -0.02766 -0.00008 0.00036 -0.09816 -0.09762 -0.12528 D53 2.11651 -0.00019 -0.00009 -0.09285 -0.09280 2.02371 D54 -2.17277 -0.00098 0.00082 -0.11716 -0.11628 -2.28905 Item Value Threshold Converged? Maximum Force 0.008106 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.212576 0.001800 NO RMS Displacement 0.041613 0.001200 NO Predicted change in Energy=-8.638901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104550 -0.042411 -0.063157 2 6 0 -0.003529 -0.036721 1.494629 3 6 0 1.441082 -0.062116 2.034079 4 6 0 2.253085 -1.270104 1.571203 5 1 0 3.245250 -1.258884 2.031733 6 1 0 1.740038 -2.187536 1.883398 7 1 0 2.384542 -1.297713 0.485686 8 6 0 1.400363 0.029702 3.563024 9 1 0 2.414217 0.059589 3.973136 10 1 0 0.860700 0.920041 3.899661 11 1 0 0.894474 -0.856263 3.963779 12 17 0 2.301577 1.465101 1.414992 13 1 0 -0.510631 0.844788 1.894895 14 1 0 -0.511662 -0.923281 1.891089 15 6 0 -1.487031 0.030576 -0.558579 16 6 0 -1.995584 -1.076930 -1.361302 17 1 0 -3.046591 -1.006024 -1.635526 18 1 0 -1.362962 -1.167621 -2.261365 19 1 0 -1.794144 -2.018088 -0.819473 20 6 0 -2.370119 1.120814 -0.142920 21 1 0 -3.363037 1.077239 -0.586772 22 1 0 -2.455626 1.126306 0.955696 23 1 0 -1.884977 2.082981 -0.373188 24 1 0 0.412958 -0.907858 -0.481820 25 1 0 0.406073 0.871846 -0.409563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561069 0.000000 3 C 2.605334 1.542255 0.000000 4 C 3.120386 2.572821 1.527363 0.000000 5 H 4.133949 3.512368 2.165013 1.093894 0.000000 6 H 3.434114 2.795920 2.151625 1.096524 1.774842 7 H 2.841231 2.882872 2.194160 1.093797 1.769912 8 C 3.926723 2.500716 1.532241 2.526654 2.721932 9 H 4.758808 3.463779 2.172958 2.750150 2.489585 10 H 4.190698 2.728821 2.186749 3.486716 3.731347 11 H 4.228074 2.752227 2.157126 2.782357 3.069374 12 Cl 3.201088 2.752331 1.859062 2.740090 2.948047 13 H 2.187691 1.092896 2.156624 3.495092 4.307064 14 H 2.181914 1.096070 2.138986 2.804718 3.774494 15 C 1.470382 2.533963 3.912072 4.496244 5.546792 16 C 2.516231 3.634098 4.936510 5.166053 6.245970 17 H 3.472247 4.471873 5.873344 6.199953 7.286974 18 H 2.771609 4.151444 5.247441 5.270188 6.298781 19 H 2.707405 3.533721 4.736588 4.759714 5.839628 20 C 2.547991 3.101968 4.545756 5.479847 6.474909 21 H 3.485043 4.106024 5.589861 6.458150 7.482212 22 H 2.816295 2.766922 4.214212 5.319172 6.272717 23 H 2.789862 3.394367 4.632390 5.669867 6.578065 24 H 1.091830 2.199703 2.846412 2.780682 3.803031 25 H 1.102995 2.149236 2.813346 3.452946 4.308232 6 7 8 9 10 6 H 0.000000 7 H 1.777855 0.000000 8 C 2.802261 3.492942 0.000000 9 H 3.141830 3.742387 1.094068 0.000000 10 H 3.807307 4.346925 1.094196 1.777411 0.000000 11 H 2.610604 3.809503 1.096112 1.774399 1.777781 12 Cl 3.725115 2.916099 2.736165 2.921002 2.923490 13 H 3.776324 3.867584 2.664379 3.672922 2.430082 14 H 2.582354 3.240888 2.712819 3.723134 3.052143 15 C 4.614893 4.224206 5.032361 5.979717 5.116531 16 C 5.071134 4.758742 6.083262 7.013862 6.310625 17 H 6.057277 5.837964 6.919035 7.900192 7.043788 18 H 5.277110 4.648333 6.556909 7.392032 6.874682 19 H 4.452489 4.436642 5.796947 6.707916 6.160440 20 C 5.651949 5.371333 5.398248 6.399843 5.178896 21 H 6.542313 6.310723 6.403758 7.430009 6.163826 22 H 5.426396 5.433600 4.782191 5.827366 4.439312 23 H 6.039058 5.513216 5.522968 6.439543 5.210414 24 H 2.998828 2.230516 4.267874 4.978717 4.768549 25 H 4.049314 3.069658 4.180822 4.888809 4.333408 11 12 13 14 15 11 H 0.000000 12 Cl 3.723571 0.000000 13 H 3.024594 2.919522 0.000000 14 H 2.505545 3.720934 1.768073 0.000000 15 C 5.187462 4.506261 2.763301 2.803936 0.000000 16 C 6.062806 5.712734 4.062131 3.578223 1.459301 17 H 6.848842 6.634381 4.724455 4.343929 2.160227 18 H 6.629131 5.820281 4.695823 4.245855 2.085797 19 H 5.608743 5.822402 4.148645 3.192257 2.087920 20 C 5.606369 4.936635 2.772468 3.430653 1.463296 21 H 6.524748 6.020411 3.787998 4.274601 2.148418 22 H 4.919584 4.791317 2.178154 2.975695 2.105191 23 H 5.930749 4.594192 2.926799 4.006314 2.098833 24 H 4.471897 3.577109 3.094116 2.546734 2.120497 25 H 4.727686 2.697015 2.480243 3.059039 2.076964 16 17 18 19 20 16 C 0.000000 17 H 1.088504 0.000000 18 H 1.103880 1.803440 0.000000 19 H 1.104508 1.805226 1.728660 0.000000 20 C 2.540631 2.684944 3.277058 3.262235 0.000000 21 H 2.666508 2.353722 3.441506 3.478020 1.088480 22 H 3.230227 3.407419 4.099451 3.670967 1.101953 23 H 3.312649 3.533383 3.795278 4.126281 1.101885 24 H 2.569659 3.648171 2.527479 2.493575 3.460618 25 H 3.235968 4.117070 3.273847 3.655228 2.800058 21 22 23 24 25 21 H 0.000000 22 H 1.790254 0.000000 23 H 1.800499 1.734013 0.000000 24 H 4.267290 3.799085 3.773252 0.000000 25 H 3.778859 3.180881 2.591734 1.781183 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017468 0.170034 -0.510847 2 6 0 0.010463 0.110902 0.680530 3 6 0 -1.463182 0.312328 0.272668 4 6 0 -1.733950 1.639852 -0.432459 5 1 0 -2.802015 1.745934 -0.643620 6 1 0 -1.430575 2.463181 0.225157 7 1 0 -1.191629 1.732350 -1.377828 8 6 0 -2.347080 0.149636 1.513642 9 1 0 -3.404127 0.242428 1.247138 10 1 0 -2.191861 -0.820481 1.995352 11 1 0 -2.104754 0.938983 2.234524 12 17 0 -1.914289 -1.053044 -0.905624 13 1 0 0.102587 -0.848732 1.195347 14 1 0 0.257186 0.900715 1.399343 15 6 0 2.411184 -0.071801 -0.109485 16 6 0 3.389805 0.988503 -0.327698 17 1 0 4.387173 0.784961 0.057877 18 1 0 3.426545 1.204653 -1.409585 19 1 0 2.987378 1.924113 0.099645 20 6 0 2.776948 -1.290597 0.613004 21 1 0 3.838477 -1.365491 0.841778 22 1 0 2.191992 -1.355427 1.544628 23 1 0 2.443370 -2.165594 0.032266 24 1 0 0.926578 1.116012 -1.048394 25 1 0 0.736635 -0.649006 -1.194151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1683487 0.6611206 0.6276779 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.2879818874 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 3.07D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008675 0.000071 0.002410 Ang= -1.03 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= 8854572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 526. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1518 255. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 526. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1385 534. Error on total polarization charges = 0.00871 SCF Done: E(RB3LYP) = -774.491604536 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.004891986 0.004115173 -0.002195565 2 6 0.000209188 0.000069274 -0.000071516 3 6 -0.002746082 -0.001983263 0.001140457 4 6 0.000849666 -0.000335917 -0.000441952 5 1 -0.000366764 -0.000036822 -0.000098175 6 1 0.000106739 0.000073160 -0.000039573 7 1 -0.000317104 0.000149130 0.000631437 8 6 0.000829703 0.000346439 0.000207421 9 1 -0.000340584 -0.000115158 -0.000332481 10 1 -0.000028774 -0.000354529 -0.000507089 11 1 -0.000008650 -0.000015555 -0.000097744 12 17 0.001420302 0.002308517 -0.000558449 13 1 0.000570752 -0.000170775 -0.000157674 14 1 -0.000158680 0.000062589 -0.000229520 15 6 -0.005356626 -0.009682198 0.013031780 16 6 0.001551852 -0.001728078 -0.004878356 17 1 0.000121709 0.001184129 -0.000221704 18 1 -0.000819812 -0.000401775 -0.000434651 19 1 -0.000150474 0.001209327 0.000032185 20 6 0.001141460 0.007319010 -0.003648024 21 1 0.000182927 -0.000455279 -0.000488474 22 1 -0.000131731 -0.001590072 -0.000675813 23 1 -0.001128932 0.000075350 0.000500439 24 1 -0.000965263 0.000379379 -0.000275070 25 1 0.000643193 -0.000422059 -0.000191889 ------------------------------------------------------------------- Cartesian Forces: Max 0.013031780 RMS 0.002503970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003030577 RMS 0.000886490 Search for a local minimum. Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 DE= 4.22D-05 DEPred=-8.64D-04 R=-4.88D-02 Trust test=-4.88D-02 RLast= 3.69D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00240 0.00248 0.01294 0.03237 0.03527 Eigenvalues --- 0.03943 0.04813 0.05281 0.05341 0.05418 Eigenvalues --- 0.05664 0.05680 0.06075 0.06340 0.06763 Eigenvalues --- 0.07091 0.07233 0.07466 0.08496 0.09348 Eigenvalues --- 0.12344 0.12936 0.14089 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16138 0.16459 0.18159 Eigenvalues --- 0.18742 0.21067 0.22877 0.24242 0.24792 Eigenvalues --- 0.25368 0.27490 0.28519 0.28519 0.28519 Eigenvalues --- 0.28549 0.28807 0.33359 0.34670 0.34785 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 0.34908 0.35747 RFO step: Lambda=-1.91051024D-03 EMin= 2.02601916D-03 Quartic linear search produced a step of -0.51332. Iteration 1 RMS(Cart)= 0.06467417 RMS(Int)= 0.00264226 Iteration 2 RMS(Cart)= 0.00363127 RMS(Int)= 0.00053415 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00053411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94999 -0.00056 0.00307 -0.01244 -0.00936 2.94063 R2 2.77862 0.00303 -0.00478 0.03243 0.02764 2.80626 R3 2.06326 -0.00065 -0.00008 -0.00261 -0.00269 2.06057 R4 2.08436 0.00001 -0.00066 -0.00009 -0.00075 2.08361 R5 2.91444 -0.00060 0.00414 -0.00802 -0.00389 2.91055 R6 2.06527 -0.00046 0.00008 -0.00105 -0.00097 2.06431 R7 2.07127 -0.00006 -0.00074 0.00163 0.00089 2.07216 R8 2.88630 0.00026 0.00648 -0.01735 -0.01087 2.87543 R9 2.89552 -0.00075 0.00605 -0.02338 -0.01733 2.87819 R10 3.51312 0.00274 -0.01857 0.05845 0.03988 3.55299 R11 2.06716 -0.00038 0.00010 -0.00152 -0.00142 2.06574 R12 2.07213 -0.00012 -0.00055 0.00084 0.00029 2.07242 R13 2.06698 -0.00067 0.00022 -0.00399 -0.00378 2.06320 R14 2.06749 -0.00044 -0.00005 -0.00097 -0.00101 2.06648 R15 2.06773 -0.00044 0.00071 -0.00381 -0.00310 2.06463 R16 2.07135 -0.00001 -0.00051 0.00093 0.00042 2.07177 R17 2.75768 0.00257 -0.00539 0.03799 0.03260 2.79028 R18 2.76523 0.00274 -0.00233 0.02543 0.02311 2.78834 R19 2.05697 0.00002 0.00069 -0.00203 -0.00134 2.05563 R20 2.08603 -0.00008 -0.00142 0.00277 0.00135 2.08738 R21 2.08722 -0.00105 -0.00168 0.00241 0.00073 2.08794 R22 2.05693 0.00005 0.00058 -0.00167 -0.00110 2.05583 R23 2.08239 -0.00067 -0.00206 0.00499 0.00293 2.08532 R24 2.08226 -0.00053 -0.00061 -0.00055 -0.00116 2.08111 A1 1.97892 0.00041 -0.00396 0.00632 0.00239 1.98132 A2 1.93356 0.00028 0.00259 -0.00823 -0.00559 1.92798 A3 1.85503 0.00003 0.00879 -0.02091 -0.01212 1.84290 A4 1.93456 -0.00110 -0.00938 0.01996 0.01059 1.94515 A5 1.86325 0.00057 0.00040 0.00690 0.00728 1.87054 A6 1.89354 -0.00015 0.00241 -0.00592 -0.00356 1.88998 A7 1.99281 0.00003 0.00243 -0.00116 0.00128 1.99409 A8 1.91600 0.00026 0.00008 -0.00591 -0.00587 1.91012 A9 1.90498 -0.00035 0.00170 -0.00943 -0.00776 1.89723 A10 1.89631 -0.00021 -0.00564 0.01816 0.01252 1.90883 A11 1.86963 0.00018 -0.00251 0.01181 0.00931 1.87894 A12 1.88055 0.00009 0.00403 -0.01400 -0.01007 1.87048 A13 1.98777 -0.00011 -0.00408 0.01840 0.01431 2.00209 A14 1.89985 0.00028 -0.00550 0.01681 0.01131 1.91116 A15 1.87922 0.00013 0.00183 0.00193 0.00383 1.88305 A16 1.94327 -0.00010 -0.00343 0.00221 -0.00141 1.94187 A17 1.87835 0.00005 0.00411 -0.01141 -0.00746 1.87089 A18 1.87064 -0.00025 0.00808 -0.03174 -0.02372 1.84691 A19 1.92463 0.00007 -0.00261 0.00912 0.00652 1.93115 A20 1.90360 0.00012 -0.00021 0.00202 0.00181 1.90541 A21 1.96559 -0.00037 0.00138 -0.00709 -0.00571 1.95988 A22 1.88924 -0.00006 0.00175 -0.00602 -0.00427 1.88497 A23 1.88501 0.00018 -0.00076 0.00234 0.00159 1.88659 A24 1.89407 0.00006 0.00053 -0.00059 -0.00006 1.89400 A25 1.92949 -0.00012 -0.00198 0.00610 0.00413 1.93363 A26 1.94858 -0.00050 0.00061 -0.00809 -0.00749 1.94109 A27 1.90568 -0.00005 0.00152 -0.00607 -0.00457 1.90111 A28 1.89599 0.00039 -0.00122 0.00756 0.00635 1.90234 A29 1.88885 0.00011 0.00115 -0.00144 -0.00028 1.88857 A30 1.89397 0.00020 -0.00005 0.00210 0.00201 1.89598 A31 2.06613 0.00058 -0.00057 0.01388 0.01008 2.07621 A32 2.10446 0.00099 0.00427 -0.01105 -0.00985 2.09460 A33 2.10759 -0.00132 -0.00141 0.00711 0.00250 2.11010 A34 2.01045 -0.00160 -0.00732 0.00984 0.00253 2.01298 A35 1.88719 0.00167 -0.00312 0.01799 0.01487 1.90206 A36 1.88945 -0.00056 -0.00400 0.01595 0.01194 1.90139 A37 1.93188 -0.00045 0.00133 -0.00850 -0.00716 1.92472 A38 1.93391 0.00097 -0.00024 0.00147 0.00124 1.93516 A39 1.79821 0.00018 0.01545 -0.04170 -0.02628 1.77193 A40 1.98761 -0.00119 -0.00543 0.00639 0.00090 1.98851 A41 1.91106 -0.00179 -0.00123 -0.00333 -0.00453 1.90653 A42 1.90235 0.00234 -0.00567 0.03047 0.02475 1.92710 A43 1.91341 0.00065 0.00175 -0.00722 -0.00546 1.90795 A44 1.92983 -0.00034 -0.00122 0.00445 0.00310 1.93293 A45 1.81126 0.00046 0.01329 -0.03441 -0.02107 1.79019 D1 -3.10560 -0.00070 -0.01540 0.02952 0.01413 -3.09147 D2 -0.97149 -0.00075 -0.02097 0.04792 0.02692 -0.94457 D3 1.08606 -0.00070 -0.01501 0.02194 0.00696 1.09302 D4 0.98961 0.00023 -0.00197 0.00457 0.00260 0.99221 D5 3.12372 0.00018 -0.00755 0.02297 0.01539 3.13911 D6 -1.10192 0.00023 -0.00159 -0.00302 -0.00457 -1.10649 D7 -1.06405 0.00024 -0.01153 0.02815 0.01662 -1.04743 D8 1.07006 0.00019 -0.01710 0.04655 0.02941 1.09947 D9 3.12761 0.00024 -0.01114 0.02056 0.00945 3.13706 D10 -2.06857 -0.00092 -0.01404 -0.10239 -0.11619 -2.18477 D11 0.96648 0.00159 0.05879 0.00349 0.06209 1.02857 D12 0.11887 -0.00111 -0.02090 -0.09253 -0.11327 0.00561 D13 -3.12926 0.00141 0.05192 0.01335 0.06502 -3.06424 D14 2.17789 -0.00154 -0.02283 -0.08472 -0.10732 2.07056 D15 -1.07025 0.00097 0.04999 0.02116 0.07096 -0.99929 D16 -1.01966 0.00028 -0.00872 0.03329 0.02462 -0.99504 D17 3.08398 0.00028 0.00279 0.00398 0.00673 3.09070 D18 1.06163 0.00036 -0.00482 0.03159 0.02678 1.08841 D19 3.11869 0.00007 -0.00626 0.02808 0.02186 3.14055 D20 0.93913 0.00007 0.00524 -0.00123 0.00397 0.94310 D21 -1.08321 0.00015 -0.00237 0.02638 0.02402 -1.05919 D22 1.09161 -0.00002 -0.00682 0.02902 0.02223 1.11384 D23 -1.08795 -0.00002 0.00468 -0.00029 0.00434 -1.08360 D24 -3.11029 0.00006 -0.00293 0.02732 0.02439 -3.08590 D25 -3.08566 -0.00004 -0.01558 0.03992 0.02433 -3.06133 D26 -1.01327 -0.00000 -0.01512 0.03924 0.02413 -0.98915 D27 1.09056 -0.00008 -0.01370 0.03530 0.02160 1.11216 D28 -0.92948 0.00016 -0.02852 0.07810 0.04957 -0.87992 D29 1.14291 0.00020 -0.02806 0.07743 0.04936 1.19227 D30 -3.03645 0.00012 -0.02664 0.07349 0.04684 -2.98961 D31 1.11574 -0.00017 -0.01817 0.03406 0.01589 1.13163 D32 -3.09506 -0.00013 -0.01771 0.03338 0.01569 -3.07937 D33 -0.99122 -0.00020 -0.01629 0.02944 0.01316 -0.97806 D34 -3.09693 -0.00005 -0.00304 0.01175 0.00871 -3.08822 D35 -0.98411 0.00002 -0.00553 0.02008 0.01454 -0.96956 D36 1.11013 -0.00008 -0.00420 0.01359 0.00940 1.11953 D37 0.98082 -0.00004 0.00849 -0.02590 -0.01736 0.96346 D38 3.09365 0.00004 0.00600 -0.01757 -0.01152 3.08212 D39 -1.09530 -0.00007 0.00733 -0.02406 -0.01667 -1.11196 D40 -1.06908 0.00011 0.00055 0.00573 0.00622 -1.06286 D41 1.04375 0.00018 -0.00194 0.01406 0.01205 1.05580 D42 3.13799 0.00008 -0.00061 0.00757 0.00691 -3.13828 D43 3.06225 0.00154 0.04611 0.05133 0.09813 -3.12281 D44 -1.04994 0.00112 0.04027 0.06148 0.10243 -0.94752 D45 0.88678 0.00186 0.05471 0.02949 0.08490 0.97168 D46 0.02740 -0.00113 -0.02673 -0.05360 -0.08102 -0.05362 D47 2.19839 -0.00154 -0.03257 -0.04344 -0.07671 2.12167 D48 -2.14807 -0.00081 -0.01813 -0.07543 -0.09424 -2.24231 D49 3.12540 -0.00114 -0.02443 -0.12003 -0.14387 2.98153 D50 -1.00880 -0.00250 -0.02691 -0.12742 -0.15377 -1.16256 D51 0.96163 -0.00165 -0.01485 -0.15373 -0.16811 0.79352 D52 -0.12528 0.00155 0.05011 -0.01124 0.03838 -0.08690 D53 2.02371 0.00020 0.04763 -0.01863 0.02848 2.05219 D54 -2.28905 0.00105 0.05969 -0.04494 0.01414 -2.27491 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.206557 0.001800 NO RMS Displacement 0.063572 0.001200 NO Predicted change in Energy=-1.485347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132314 -0.098915 -0.021712 2 6 0 -0.006854 -0.060905 1.528871 3 6 0 1.443720 -0.066622 2.046566 4 6 0 2.280454 -1.249349 1.581448 5 1 0 3.267808 -1.231073 2.050233 6 1 0 1.782500 -2.180923 1.876265 7 1 0 2.419345 -1.258069 0.498556 8 6 0 1.441928 0.045301 3.565517 9 1 0 2.463532 0.097596 3.952041 10 1 0 0.890907 0.928864 3.896220 11 1 0 0.961329 -0.845327 3.987128 12 17 0 2.287197 1.492034 1.418749 13 1 0 -0.525537 0.819910 1.914147 14 1 0 -0.511661 -0.941300 1.944173 15 6 0 -1.534575 -0.024694 -0.504834 16 6 0 -2.035686 -1.078414 -1.409689 17 1 0 -3.064367 -0.956385 -1.741682 18 1 0 -1.359385 -1.156494 -2.279542 19 1 0 -1.891292 -2.062620 -0.928778 20 6 0 -2.375566 1.135863 -0.154106 21 1 0 -3.325394 1.168671 -0.683515 22 1 0 -2.563616 1.133217 0.933253 23 1 0 -1.815958 2.073337 -0.298280 24 1 0 0.382559 -0.971605 -0.424581 25 1 0 0.384840 0.805334 -0.383116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556115 0.000000 3 C 2.600519 1.540197 0.000000 4 C 3.116901 2.578167 1.521611 0.000000 5 H 4.139513 3.516323 2.164083 1.093143 0.000000 6 H 3.406404 2.795881 2.148032 1.096680 1.771615 7 H 2.850487 2.895030 2.183512 1.091798 1.768706 8 C 3.920108 2.501635 1.523070 2.513120 2.694264 9 H 4.750552 3.464056 2.167445 2.732670 2.455422 10 H 4.177739 2.718448 2.172054 3.468951 3.704411 11 H 4.221846 2.756034 2.145895 2.773196 3.036479 12 Cl 3.234204 2.772439 1.880164 2.746215 2.962379 13 H 2.178627 1.092385 2.163666 3.502301 4.314455 14 H 2.172147 1.096540 2.144542 2.832379 3.792045 15 C 1.485010 2.543855 3.921944 4.517389 5.571948 16 C 2.551220 3.713034 5.007563 5.254064 6.334147 17 H 3.505779 4.565828 5.955279 6.300487 7.385832 18 H 2.778844 4.187322 5.268817 5.307005 6.337463 19 H 2.787995 3.687548 4.894792 4.936205 6.015172 20 C 2.564056 3.142524 4.569012 5.511797 6.504550 21 H 3.498645 4.173633 5.632383 6.511713 7.530104 22 H 2.888138 2.884046 4.328721 5.437076 6.390855 23 H 2.762215 3.341605 4.550080 5.599484 6.502255 24 H 1.090406 2.190204 2.837538 2.775482 3.810077 25 H 1.102600 2.135296 2.790141 3.416809 4.287149 6 7 8 9 10 6 H 0.000000 7 H 1.776320 0.000000 8 C 2.815251 3.472804 0.000000 9 H 3.156629 3.710302 1.093532 0.000000 10 H 3.813914 4.320060 1.092553 1.779684 0.000000 11 H 2.629426 3.803459 1.096334 1.773964 1.777914 12 Cl 3.735593 2.902979 2.723257 2.897088 2.899077 13 H 3.785957 3.872238 2.682901 3.689076 2.438605 14 H 2.608534 3.283435 2.723719 3.736658 3.045521 15 C 4.617569 4.261630 5.043037 5.988618 5.114832 16 C 5.156701 4.849843 6.173266 7.097472 6.383321 17 H 6.170993 5.931338 7.033948 8.005437 7.140329 18 H 5.309579 4.691156 6.592146 7.417551 6.895837 19 H 4.623744 4.611527 5.979329 6.888645 6.322200 20 C 5.693240 5.398893 5.440420 6.430809 5.207478 21 H 6.622902 6.347313 6.484103 7.493146 6.229660 22 H 5.546307 5.544106 4.914952 5.954646 4.555728 23 H 5.981328 5.447110 5.445703 6.346875 5.121598 24 H 2.952317 2.254493 4.251734 4.962707 4.747580 25 H 3.996997 3.028892 4.157738 4.859572 4.310926 11 12 13 14 15 11 H 0.000000 12 Cl 3.717224 0.000000 13 H 3.046479 2.934049 0.000000 14 H 2.520432 3.745770 1.761521 0.000000 15 C 5.203912 4.539447 2.753722 2.807874 0.000000 16 C 6.177545 5.770146 4.114860 3.686441 1.476550 17 H 7.002702 6.679994 4.792282 4.483533 2.176718 18 H 6.689820 5.830062 4.710468 4.313318 2.112167 19 H 5.812520 5.967095 4.272762 3.378548 2.111899 20 C 5.675368 4.933770 2.792866 3.491636 1.475523 21 H 6.651848 6.002104 3.835190 4.390195 2.159416 22 H 5.066165 4.888235 2.283436 3.088058 2.113712 23 H 5.881892 4.485753 2.851508 3.977163 2.126871 24 H 4.451303 3.618705 3.082826 2.532102 2.139739 25 H 4.707022 2.708733 2.471117 3.044785 2.094736 16 17 18 19 20 16 C 0.000000 17 H 1.087794 0.000000 18 H 1.104592 1.798972 0.000000 19 H 1.104892 1.805734 1.711302 0.000000 20 C 2.568080 2.715207 3.287097 3.326400 0.000000 21 H 2.690737 2.388245 3.437860 3.543733 1.087899 22 H 3.264874 3.431103 4.124924 3.759329 1.103503 23 H 3.349186 3.580663 3.816500 4.184418 1.101274 24 H 2.613380 3.690025 2.551360 2.571950 3.481642 25 H 3.234394 4.104435 3.238444 3.701849 2.789541 21 22 23 24 25 21 H 0.000000 22 H 1.787596 0.000000 23 H 1.801451 1.720318 0.000000 24 H 4.289142 3.867032 3.757806 0.000000 25 H 3.740066 3.245571 2.541367 1.777424 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019822 0.219536 -0.462436 2 6 0 -0.004895 0.127639 0.705042 3 6 0 -1.471313 0.323272 0.276609 4 6 0 -1.755904 1.637183 -0.436093 5 1 0 -2.825206 1.742973 -0.636999 6 1 0 -1.447955 2.470064 0.207477 7 1 0 -1.222942 1.717218 -1.385603 8 6 0 -2.382275 0.141042 1.483540 9 1 0 -3.433200 0.222150 1.192355 10 1 0 -2.218913 -0.828793 1.959362 11 1 0 -2.167246 0.930076 2.213702 12 17 0 -1.914896 -1.062407 -0.914250 13 1 0 0.100456 -0.837268 1.206201 14 1 0 0.232297 0.903284 1.442955 15 6 0 2.420835 -0.038259 -0.042963 16 6 0 3.454999 0.971213 -0.345737 17 1 0 4.463279 0.714279 -0.028482 18 1 0 3.438202 1.189155 -1.428485 19 1 0 3.143787 1.942247 0.079735 20 6 0 2.778793 -1.325522 0.583128 21 1 0 3.849445 -1.473382 0.707084 22 1 0 2.283510 -1.401800 1.566283 23 1 0 2.331552 -2.162203 0.023892 24 1 0 0.927224 1.176680 -0.976523 25 1 0 0.738571 -0.580384 -1.167243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1650215 0.6522334 0.6170975 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 549.9547655215 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 3.12D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999931 -0.011197 0.001243 0.003202 Ang= -1.34 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002671 0.001194 0.000808 Ang= -0.35 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= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1648 590. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 524. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1549 786. Error on total polarization charges = 0.00865 SCF Done: E(RB3LYP) = -774.491555405 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 -0.003183979 -0.000467126 0.001384253 2 6 -0.001653053 -0.000658483 -0.000018285 3 6 0.000599351 0.003401221 0.000783712 4 6 0.000297615 -0.002371369 -0.002117874 5 1 -0.000070054 0.000670286 -0.000009987 6 1 -0.000229093 0.000056651 -0.000064637 7 1 0.000080834 -0.000661296 -0.000772162 8 6 -0.001332452 -0.000880118 0.003182384 9 1 -0.000348734 0.000166103 -0.000216506 10 1 -0.000298039 0.000216275 0.000970106 11 1 -0.000156361 0.000090667 0.000582787 12 17 -0.001406258 -0.000790799 -0.001525161 13 1 0.001397460 0.000650412 0.000969610 14 1 0.001387858 -0.000272085 0.000722804 15 6 0.003608730 0.002541078 -0.009751168 16 6 0.004423242 -0.000403385 0.006396680 17 1 -0.000587242 0.001572726 0.001099521 18 1 0.000243892 0.003360981 0.000821519 19 1 -0.001048777 0.001735703 0.001515696 20 6 0.003069490 -0.001090103 0.002050732 21 1 -0.000417089 -0.001337765 -0.000477784 22 1 -0.001134024 -0.002681779 -0.000255842 23 1 0.000672966 -0.002106074 -0.001358985 24 1 -0.002057218 -0.000897387 -0.001531186 25 1 -0.001859066 0.000155665 -0.002380227 ------------------------------------------------------------------- Cartesian Forces: Max 0.009751168 RMS 0.002037367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011536033 RMS 0.001862492 Search for a local minimum. Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.06226300 RMS(Int)= 0.00252278 Iteration 2 RMS(Cart)= 0.00374021 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 5 4 3 DE= 4.22D-05 DEPred=-1.49D-03 R=-2.84D-02 Trust test=-2.84D-02 RLast= 3.69D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51332. Iteration 1 RMS(Cart)= 0.02114327 RMS(Int)= 0.00056142 Iteration 2 RMS(Cart)= 0.00050030 RMS(Int)= 0.00048654 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00048654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94999 -0.00056 0.00307 0.00000 -0.00629 2.94371 R2 2.77862 0.00303 -0.00478 0.00000 0.02286 2.80148 R3 2.06326 -0.00065 -0.00008 0.00000 -0.00277 2.06049 R4 2.08436 0.00001 -0.00066 0.00000 -0.00141 2.08295 R5 2.91444 -0.00060 0.00414 0.00000 0.00025 2.91469 R6 2.06527 -0.00046 0.00008 0.00000 -0.00088 2.06439 R7 2.07127 -0.00006 -0.00074 0.00000 0.00015 2.07142 R8 2.88630 0.00026 0.00648 0.00000 -0.00439 2.88191 R9 2.89552 -0.00075 0.00605 0.00000 -0.01128 2.88424 R10 3.51312 0.00274 -0.01857 0.00000 0.02131 3.53443 R11 2.06716 -0.00038 0.00010 0.00000 -0.00132 2.06584 R12 2.07213 -0.00012 -0.00055 0.00000 -0.00026 2.07187 R13 2.06698 -0.00067 0.00022 0.00000 -0.00356 2.06341 R14 2.06749 -0.00044 -0.00005 0.00000 -0.00106 2.06643 R15 2.06773 -0.00044 0.00071 0.00000 -0.00240 2.06533 R16 2.07135 -0.00001 -0.00051 0.00000 -0.00009 2.07126 R17 2.75768 0.00257 -0.00539 0.00000 0.02720 2.78488 R18 2.76523 0.00274 -0.00233 0.00000 0.02078 2.78601 R19 2.05697 0.00002 0.00069 0.00000 -0.00065 2.05632 R20 2.08603 -0.00008 -0.00142 0.00000 -0.00007 2.08596 R21 2.08722 -0.00105 -0.00168 0.00000 -0.00095 2.08626 R22 2.05693 0.00005 0.00058 0.00000 -0.00052 2.05641 R23 2.08239 -0.00067 -0.00206 0.00000 0.00086 2.08325 R24 2.08226 -0.00053 -0.00061 0.00000 -0.00176 2.08050 A1 1.97892 0.00041 -0.00396 0.00000 -0.00155 1.97737 A2 1.93356 0.00028 0.00259 0.00000 -0.00285 1.93071 A3 1.85503 0.00003 0.00879 0.00000 -0.00329 1.85174 A4 1.93456 -0.00110 -0.00938 0.00000 0.00123 1.93579 A5 1.86325 0.00057 0.00040 0.00000 0.00766 1.87091 A6 1.89354 -0.00015 0.00241 0.00000 -0.00099 1.89255 A7 1.99281 0.00003 0.00243 0.00000 0.00371 1.99652 A8 1.91600 0.00026 0.00008 0.00000 -0.00577 1.91022 A9 1.90498 -0.00035 0.00170 0.00000 -0.00605 1.89893 A10 1.89631 -0.00021 -0.00564 0.00000 0.00689 1.90320 A11 1.86963 0.00018 -0.00251 0.00000 0.00681 1.87644 A12 1.88055 0.00009 0.00403 0.00000 -0.00597 1.87458 A13 1.98777 -0.00011 -0.00408 0.00000 0.01037 1.99814 A14 1.89985 0.00028 -0.00550 0.00000 0.00595 1.90580 A15 1.87922 0.00013 0.00183 0.00000 0.00554 1.88475 A16 1.94327 -0.00010 -0.00343 0.00000 -0.00459 1.93869 A17 1.87835 0.00005 0.00411 0.00000 -0.00334 1.87501 A18 1.87064 -0.00025 0.00808 0.00000 -0.01566 1.85498 A19 1.92463 0.00007 -0.00261 0.00000 0.00391 1.92854 A20 1.90360 0.00012 -0.00021 0.00000 0.00161 1.90521 A21 1.96559 -0.00037 0.00138 0.00000 -0.00433 1.96126 A22 1.88924 -0.00006 0.00175 0.00000 -0.00251 1.88673 A23 1.88501 0.00018 -0.00076 0.00000 0.00082 1.88582 A24 1.89407 0.00006 0.00053 0.00000 0.00047 1.89454 A25 1.92949 -0.00012 -0.00198 0.00000 0.00215 1.93165 A26 1.94858 -0.00050 0.00061 0.00000 -0.00687 1.94171 A27 1.90568 -0.00005 0.00152 0.00000 -0.00304 1.90264 A28 1.89599 0.00039 -0.00122 0.00000 0.00514 1.90112 A29 1.88885 0.00011 0.00115 0.00000 0.00087 1.88972 A30 1.89397 0.00020 -0.00005 0.00000 0.00197 1.89594 A31 2.06613 0.00058 -0.00057 0.00000 0.00640 2.07253 A32 2.10446 0.00099 0.00427 0.00000 -0.00864 2.09582 A33 2.10759 -0.00132 -0.00141 0.00000 -0.00198 2.10561 A34 2.01045 -0.00160 -0.00732 0.00000 -0.00466 2.00579 A35 1.88719 0.00167 -0.00312 0.00000 0.01181 1.89900 A36 1.88945 -0.00056 -0.00400 0.00000 0.00802 1.89747 A37 1.93188 -0.00045 0.00133 0.00000 -0.00573 1.92615 A38 1.93391 0.00097 -0.00024 0.00000 0.00115 1.93507 A39 1.79821 0.00018 0.01545 0.00000 -0.01085 1.78736 A40 1.98761 -0.00119 -0.00543 0.00000 -0.00441 1.98320 A41 1.91106 -0.00179 -0.00123 0.00000 -0.00579 1.90527 A42 1.90235 0.00234 -0.00567 0.00000 0.01920 1.92155 A43 1.91341 0.00065 0.00175 0.00000 -0.00374 1.90968 A44 1.92983 -0.00034 -0.00122 0.00000 0.00211 1.93195 A45 1.81126 0.00046 0.01329 0.00000 -0.00782 1.80345 D1 -3.10560 -0.00070 -0.01540 0.00000 -0.00127 -3.10686 D2 -0.97149 -0.00075 -0.02097 0.00000 0.00597 -0.96552 D3 1.08606 -0.00070 -0.01501 0.00000 -0.00805 1.07801 D4 0.98961 0.00023 -0.00197 0.00000 0.00056 0.99017 D5 3.12372 0.00018 -0.00755 0.00000 0.00780 3.13151 D6 -1.10192 0.00023 -0.00159 0.00000 -0.00623 -1.10814 D7 -1.06405 0.00024 -0.01153 0.00000 0.00514 -1.05891 D8 1.07006 0.00019 -0.01710 0.00000 0.01237 1.08243 D9 3.12761 0.00024 -0.01114 0.00000 -0.00165 3.12596 D10 -2.06857 -0.00092 -0.01404 0.00000 -0.13017 -2.19875 D11 0.96648 0.00159 0.05879 0.00000 0.12092 1.08739 D12 0.11887 -0.00111 -0.02090 0.00000 -0.13420 -0.01533 D13 -3.12926 0.00141 0.05192 0.00000 0.11689 -3.01237 D14 2.17789 -0.00154 -0.02283 0.00000 -0.13016 2.04773 D15 -1.07025 0.00097 0.04999 0.00000 0.12093 -0.94932 D16 -1.01966 0.00028 -0.00872 0.00000 0.01584 -1.00381 D17 3.08398 0.00028 0.00279 0.00000 0.00956 3.09353 D18 1.06163 0.00036 -0.00482 0.00000 0.02195 1.08358 D19 3.11869 0.00007 -0.00626 0.00000 0.01554 3.13423 D20 0.93913 0.00007 0.00524 0.00000 0.00925 0.94839 D21 -1.08321 0.00015 -0.00237 0.00000 0.02165 -1.06156 D22 1.09161 -0.00002 -0.00682 0.00000 0.01537 1.10698 D23 -1.08795 -0.00002 0.00468 0.00000 0.00909 -1.07886 D24 -3.11029 0.00006 -0.00293 0.00000 0.02148 -3.08881 D25 -3.08566 -0.00004 -0.01558 0.00000 0.00877 -3.07690 D26 -1.01327 -0.00000 -0.01512 0.00000 0.00903 -1.00425 D27 1.09056 -0.00008 -0.01370 0.00000 0.00792 1.09848 D28 -0.92948 0.00016 -0.02852 0.00000 0.02104 -0.90844 D29 1.14291 0.00020 -0.02806 0.00000 0.02130 1.16421 D30 -3.03645 0.00012 -0.02664 0.00000 0.02019 -3.01626 D31 1.11574 -0.00017 -0.01817 0.00000 -0.00229 1.11345 D32 -3.09506 -0.00013 -0.01771 0.00000 -0.00203 -3.09709 D33 -0.99122 -0.00020 -0.01629 0.00000 -0.00314 -0.99437 D34 -3.09693 -0.00005 -0.00304 0.00000 0.00564 -3.09129 D35 -0.98411 0.00002 -0.00553 0.00000 0.00899 -0.97512 D36 1.11013 -0.00008 -0.00420 0.00000 0.00517 1.11530 D37 0.98082 -0.00004 0.00849 0.00000 -0.00887 0.97195 D38 3.09365 0.00004 0.00600 0.00000 -0.00552 3.08812 D39 -1.09530 -0.00007 0.00733 0.00000 -0.00935 -1.10464 D40 -1.06908 0.00011 0.00055 0.00000 0.00680 -1.06228 D41 1.04375 0.00018 -0.00194 0.00000 0.01015 1.05390 D42 -3.14520 0.00008 -0.00061 0.00000 0.00633 -3.13887 D43 -3.22093 0.00154 0.04611 0.00000 0.14429 -3.07665 D44 -1.04994 0.00112 0.04027 0.00000 0.14272 -0.90722 D45 0.88678 0.00186 0.05471 0.00000 0.13974 1.02652 D46 0.02740 -0.00113 -0.02673 0.00000 -0.10784 -0.08044 D47 2.19839 -0.00154 -0.03257 0.00000 -0.10940 2.08899 D48 -2.14807 -0.00081 -0.01813 0.00000 -0.11238 -2.26045 D49 3.12540 -0.00114 -0.02443 0.00000 -0.16821 2.95719 D50 -1.00880 -0.00250 -0.02691 0.00000 -0.18049 -1.18929 D51 0.96163 -0.00165 -0.01485 0.00000 -0.18267 0.77896 D52 -0.12528 0.00155 0.05011 0.00000 0.08820 -0.03708 D53 2.02371 0.00020 0.04763 0.00000 0.07592 2.09963 D54 -2.28905 0.00105 0.05969 0.00000 0.07374 -2.21531 Item Value Threshold Converged? Maximum Force 0.011536 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.107574 0.001800 NO RMS Displacement 0.021186 0.001200 NO Predicted change in Energy=-3.714562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141602 -0.087216 -0.013531 2 6 0 -0.004240 -0.059949 1.537903 3 6 0 1.451113 -0.063757 2.048674 4 6 0 2.283666 -1.250957 1.576271 5 1 0 3.279244 -1.223866 2.027011 6 1 0 1.793725 -2.180886 1.888127 7 1 0 2.403937 -1.268694 0.491148 8 6 0 1.448608 0.033524 3.571842 9 1 0 2.470727 0.084106 3.957164 10 1 0 0.897671 0.914141 3.911655 11 1 0 0.969077 -0.860845 3.985983 12 17 0 2.286078 1.489467 1.425386 13 1 0 -0.518464 0.819102 1.933183 14 1 0 -0.501512 -0.944616 1.952176 15 6 0 -1.548322 -0.035715 -0.478534 16 6 0 -2.029257 -1.081255 -1.399036 17 1 0 -3.050550 -0.948508 -1.750355 18 1 0 -1.334712 -1.149296 -2.254279 19 1 0 -1.905012 -2.065041 -0.913696 20 6 0 -2.385552 1.138336 -0.171634 21 1 0 -3.331292 1.152288 -0.709749 22 1 0 -2.580507 1.170245 0.912932 23 1 0 -1.819812 2.064800 -0.355206 24 1 0 0.374387 -0.952982 -0.429584 25 1 0 0.356517 0.825008 -0.380521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557742 0.000000 3 C 2.605759 1.542385 0.000000 4 C 3.124690 2.579629 1.525042 0.000000 5 H 4.142218 3.517840 2.165268 1.093195 0.000000 6 H 3.427134 2.802447 2.150673 1.096388 1.772553 7 H 2.851378 2.890688 2.187609 1.091912 1.768346 8 C 3.924060 2.501282 1.526273 2.515853 2.705321 9 H 4.756052 3.463962 2.168826 2.736062 2.467789 10 H 4.182092 2.719741 2.175610 3.473133 3.714142 11 H 4.222348 2.753521 2.149622 2.772553 3.050611 12 Cl 3.232652 2.767473 1.870337 2.744576 2.951358 13 H 2.180168 1.092429 2.161483 3.502066 4.313364 14 H 2.174552 1.096147 2.144287 2.827077 3.791793 15 C 1.482478 2.539841 3.922267 4.514772 5.567302 16 C 2.543812 3.710711 5.003497 5.242381 6.319677 17 H 3.495764 4.569703 5.956541 6.293789 7.376355 18 H 2.751813 4.163830 5.239715 5.270304 6.294727 19 H 2.798518 3.693734 4.903504 4.940415 6.019290 20 C 2.561696 3.166868 4.592907 5.528607 6.519506 21 H 3.492165 4.194131 5.653235 6.521444 7.538909 22 H 2.896170 2.922519 4.366535 5.473794 6.427256 23 H 2.750328 3.375607 4.583486 5.618130 6.518486 24 H 1.090365 2.193598 2.844613 2.785245 3.813978 25 H 1.102250 2.143279 2.808742 3.442756 4.305395 6 7 8 9 10 6 H 0.000000 7 H 1.776515 0.000000 8 C 2.803144 3.478376 0.000000 9 H 3.141566 3.721263 1.093507 0.000000 10 H 3.804835 4.328219 1.092928 1.779195 0.000000 11 H 2.612193 3.799874 1.096065 1.774462 1.777976 12 Cl 3.732029 2.914471 2.725510 2.901557 2.905204 13 H 3.787899 3.870243 2.678005 3.684017 2.434918 14 H 2.607792 3.268220 2.717176 3.729939 3.041751 15 C 4.622999 4.252160 5.039041 5.986862 5.114574 16 C 5.160409 4.822980 6.168299 7.092024 6.383726 17 H 6.182581 5.905783 7.037940 8.007906 7.149565 18 H 5.292525 4.639948 6.564268 7.388143 6.874594 19 H 4.641583 4.601608 5.980870 6.891386 6.325708 20 C 5.720683 5.401136 5.471290 6.460791 5.244337 21 H 6.642651 6.340044 6.513916 7.522268 6.268829 22 H 5.595980 5.565160 4.959406 5.996833 4.599528 23 H 6.009663 5.446884 5.498214 6.397531 5.187951 24 H 2.982290 2.250886 4.258938 4.971292 4.754611 25 H 4.030848 3.055375 4.176157 4.882041 4.327074 11 12 13 14 15 11 H 0.000000 12 Cl 3.716870 0.000000 13 H 3.041215 2.927917 0.000000 14 H 2.511179 3.738038 1.763902 0.000000 15 C 5.191344 4.544635 2.758205 2.798261 0.000000 16 C 6.167416 5.762646 4.122807 3.685553 1.473695 17 H 7.005046 6.671480 4.806699 4.495148 2.169657 18 H 6.658192 5.797682 4.698477 4.293062 2.106885 19 H 5.806663 5.972526 4.283167 3.382069 2.105887 20 C 5.704037 4.949534 2.831639 3.521203 1.474292 21 H 6.678007 6.018915 3.874029 4.414806 2.154947 22 H 5.115517 4.903892 2.327281 3.142434 2.110906 23 H 5.931545 4.512188 2.912386 4.014787 2.121575 24 H 4.456386 3.614004 3.085470 2.537725 2.130865 25 H 4.720560 2.725071 2.473631 3.051108 2.092573 16 17 18 19 20 16 C 0.000000 17 H 1.088157 0.000000 18 H 1.103840 1.799543 0.000000 19 H 1.104004 1.805242 1.720753 0.000000 20 C 2.561259 2.699908 3.267252 3.323131 0.000000 21 H 2.675655 2.361149 3.416021 3.525206 1.088203 22 H 3.273886 3.435572 4.118677 3.776233 1.102410 23 H 3.321312 3.541354 3.764600 4.168304 1.100953 24 H 2.594956 3.670784 2.507802 2.581996 3.472379 25 H 3.219181 4.077979 3.204543 3.708257 2.767807 21 22 23 24 25 21 H 0.000000 22 H 1.788042 0.000000 23 H 1.800820 1.728312 0.000000 24 H 4.271149 3.878381 3.731896 0.000000 25 H 3.716913 3.227743 2.504822 1.778756 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022219 0.204176 -0.457665 2 6 0 -0.010769 0.131699 0.706054 3 6 0 -1.477760 0.319207 0.268183 4 6 0 -1.757896 1.630588 -0.458148 5 1 0 -2.824209 1.725248 -0.679713 6 1 0 -1.468372 2.468333 0.187163 7 1 0 -1.208576 1.710449 -1.398436 8 6 0 -2.388309 0.158948 1.482566 9 1 0 -3.439120 0.236847 1.190186 10 1 0 -2.227518 -0.803951 1.973955 11 1 0 -2.170973 0.958709 2.199857 12 17 0 -1.913875 -1.073419 -0.901671 13 1 0 0.087877 -0.826795 1.220796 14 1 0 0.219818 0.919359 1.432664 15 6 0 2.418906 -0.025566 -0.016955 16 6 0 3.442831 0.979326 -0.353924 17 1 0 4.456507 0.718784 -0.056158 18 1 0 3.400807 1.180263 -1.438507 19 1 0 3.142868 1.949643 0.078896 20 6 0 2.802168 -1.317681 0.580612 21 1 0 3.876817 -1.442262 0.698073 22 1 0 2.311665 -1.422061 1.562355 23 1 0 2.376187 -2.146679 -0.005390 24 1 0 0.933308 1.150647 -0.991690 25 1 0 0.760446 -0.612597 -1.149989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1679155 0.6514850 0.6158641 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 549.9502273388 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 3.11D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006514 0.001237 0.001990 Ang= -0.79 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 0.004607 0.000006 -0.001203 Ang= 0.55 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= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 785. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1731 1661. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 785. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1083 259. Error on total polarization charges = 0.00866 SCF Done: E(RB3LYP) = -774.491185273 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.003128079 -0.002731987 0.004505514 2 6 -0.000026979 -0.000171433 -0.000240898 3 6 -0.000757693 0.000248183 0.001342400 4 6 -0.000066455 -0.000888053 -0.001513801 5 1 -0.000095210 0.000432502 0.000085243 6 1 -0.000235428 0.000013620 -0.000073323 7 1 -0.000000171 -0.000434261 -0.000726143 8 6 -0.000714448 -0.000229838 0.001883086 9 1 -0.000268014 0.000084840 -0.000082662 10 1 -0.000215403 0.000108537 0.000727894 11 1 -0.000131619 0.000003266 0.000451585 12 17 -0.000627269 0.000388883 -0.001713337 13 1 0.000624845 0.000467853 0.000717987 14 1 0.001032891 -0.000201977 0.000636332 15 6 0.006601048 0.008315321 -0.017747301 16 6 0.001474960 -0.001428928 0.007905115 17 1 -0.000466114 0.000765603 0.001003217 18 1 0.000504883 0.002605757 0.001049373 19 1 -0.000700291 0.000579939 0.000511191 20 6 0.001158116 -0.002741952 0.003825499 21 1 -0.000427687 -0.001077532 0.000042119 22 1 -0.001147060 -0.001236366 0.000383813 23 1 0.000640766 -0.002047463 -0.000506659 24 1 -0.001184329 -0.000872337 -0.000724774 25 1 -0.001845261 0.000047822 -0.001741470 ------------------------------------------------------------------- Cartesian Forces: Max 0.017747301 RMS 0.002834356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008606591 RMS 0.001483253 Search for a local minimum. Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 5 4 6 3 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60168. Iteration 1 RMS(Cart)= 0.03920525 RMS(Int)= 0.00093021 Iteration 2 RMS(Cart)= 0.00117525 RMS(Int)= 0.00007656 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00007656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94371 0.00127 0.00739 0.00000 0.00739 2.95109 R2 2.80148 -0.00597 -0.01936 0.00000 -0.01936 2.78212 R3 2.06049 0.00041 0.00157 0.00000 0.00157 2.06206 R4 2.08295 -0.00022 0.00007 0.00000 0.00007 2.08302 R5 2.91469 -0.00277 0.00470 0.00000 0.00470 2.91938 R6 2.06439 0.00034 0.00063 0.00000 0.00063 2.06502 R7 2.07142 -0.00007 -0.00096 0.00000 -0.00096 2.07046 R8 2.88191 0.00119 0.01024 0.00000 0.01024 2.89215 R9 2.88424 0.00294 0.01388 0.00000 0.01388 2.89812 R10 3.53443 0.00062 -0.03459 0.00000 -0.03459 3.49984 R11 2.06584 -0.00004 0.00091 0.00000 0.00091 2.06675 R12 2.07187 0.00008 -0.00049 0.00000 -0.00049 2.07138 R13 2.06341 0.00074 0.00239 0.00000 0.00239 2.06581 R14 2.06643 -0.00027 0.00058 0.00000 0.00058 2.06701 R15 2.06533 0.00041 0.00227 0.00000 0.00227 2.06761 R16 2.07126 0.00021 -0.00054 0.00000 -0.00054 2.07072 R17 2.78488 -0.00861 -0.02269 0.00000 -0.02269 2.76219 R18 2.78601 -0.00498 -0.01523 0.00000 -0.01523 2.77078 R19 2.05632 0.00022 0.00120 0.00000 0.00120 2.05752 R20 2.08596 -0.00068 -0.00162 0.00000 -0.00162 2.08433 R21 2.08626 -0.00037 -0.00140 0.00000 -0.00140 2.08487 R22 2.05641 0.00033 0.00099 0.00000 0.00099 2.05740 R23 2.08325 0.00055 -0.00294 0.00000 -0.00294 2.08031 R24 2.08050 -0.00131 0.00035 0.00000 0.00035 2.08085 A1 1.97737 0.00096 -0.00371 0.00000 -0.00371 1.97366 A2 1.93071 0.00048 0.00476 0.00000 0.00480 1.93551 A3 1.85174 0.00137 0.01228 0.00000 0.01230 1.86404 A4 1.93579 -0.00114 -0.01173 0.00000 -0.01173 1.92406 A5 1.87091 -0.00197 -0.00414 0.00000 -0.00414 1.86677 A6 1.89255 0.00032 0.00342 0.00000 0.00348 1.89603 A7 1.99652 -0.00130 0.00062 0.00000 0.00062 1.99713 A8 1.91022 0.00090 0.00357 0.00000 0.00359 1.91381 A9 1.89893 0.00105 0.00564 0.00000 0.00565 1.90457 A10 1.90320 -0.00023 -0.01076 0.00000 -0.01075 1.89245 A11 1.87644 -0.00037 -0.00704 0.00000 -0.00704 1.86940 A12 1.87458 0.00001 0.00832 0.00000 0.00836 1.88295 A13 1.99814 -0.00115 -0.01102 0.00000 -0.01097 1.98717 A14 1.90580 0.00027 -0.01002 0.00000 -0.00998 1.89583 A15 1.88475 -0.00081 -0.00119 0.00000 -0.00124 1.88351 A16 1.93869 0.00095 -0.00126 0.00000 -0.00114 1.93754 A17 1.87501 0.00006 0.00683 0.00000 0.00687 1.88187 A18 1.85498 0.00076 0.01889 0.00000 0.01890 1.87388 A19 1.92854 -0.00061 -0.00541 0.00000 -0.00541 1.92313 A20 1.90521 -0.00023 -0.00121 0.00000 -0.00121 1.90400 A21 1.96126 0.00058 0.00422 0.00000 0.00422 1.96548 A22 1.88673 0.00039 0.00357 0.00000 0.00357 1.89030 A23 1.88582 0.00010 -0.00139 0.00000 -0.00139 1.88443 A24 1.89454 -0.00023 0.00034 0.00000 0.00034 1.89488 A25 1.93165 -0.00023 -0.00361 0.00000 -0.00361 1.92803 A26 1.94171 0.00081 0.00485 0.00000 0.00486 1.94657 A27 1.90264 0.00045 0.00361 0.00000 0.00361 1.90625 A28 1.90112 -0.00032 -0.00451 0.00000 -0.00452 1.89661 A29 1.88972 -0.00014 0.00083 0.00000 0.00083 1.89055 A30 1.89594 -0.00059 -0.00125 0.00000 -0.00124 1.89471 A31 2.07253 -0.00082 -0.00451 0.00000 -0.00408 2.06845 A32 2.09582 0.00135 0.01020 0.00000 0.01061 2.10643 A33 2.10561 -0.00014 -0.00047 0.00000 -0.00004 2.10557 A34 2.00579 -0.00120 -0.00578 0.00000 -0.00573 2.00006 A35 1.89900 -0.00331 -0.01076 0.00000 -0.01074 1.88826 A36 1.89747 0.00029 -0.00952 0.00000 -0.00949 1.88798 A37 1.92615 0.00198 0.00500 0.00000 0.00504 1.93118 A38 1.93507 0.00043 -0.00097 0.00000 -0.00092 1.93415 A39 1.78736 0.00211 0.02464 0.00000 0.02464 1.81199 A40 1.98320 -0.00080 -0.00371 0.00000 -0.00366 1.97954 A41 1.90527 -0.00022 0.00204 0.00000 0.00203 1.90731 A42 1.92155 -0.00195 -0.01820 0.00000 -0.01815 1.90341 A43 1.90968 -0.00011 0.00430 0.00000 0.00429 1.91397 A44 1.93195 0.00159 -0.00271 0.00000 -0.00260 1.92934 A45 1.80345 0.00172 0.02028 0.00000 0.02026 1.82371 D1 -3.10686 0.00023 -0.01728 0.00000 -0.01728 -3.12414 D2 -0.96552 -0.00031 -0.02817 0.00000 -0.02816 -0.99368 D3 1.07801 0.00080 -0.01275 0.00000 -0.01275 1.06525 D4 0.99017 0.00064 -0.00265 0.00000 -0.00267 0.98750 D5 3.13151 0.00010 -0.01354 0.00000 -0.01355 3.11796 D6 -1.10814 0.00121 0.00188 0.00000 0.00186 -1.10629 D7 -1.05891 -0.00078 -0.01660 0.00000 -0.01658 -1.07549 D8 1.08243 -0.00131 -0.02749 0.00000 -0.02746 1.05497 D9 3.12596 -0.00020 -0.01206 0.00000 -0.01206 3.11390 D10 -2.19875 0.00132 0.06187 0.00000 0.06185 -2.13690 D11 1.08739 -0.00166 -0.00385 0.00000 -0.00380 1.08359 D12 -0.01533 0.00179 0.05624 0.00000 0.05620 0.04087 D13 -3.01237 -0.00119 -0.00948 0.00000 -0.00945 -3.02182 D14 2.04773 0.00036 0.05155 0.00000 0.05151 2.09924 D15 -0.94932 -0.00262 -0.01417 0.00000 -0.01414 -0.96346 D16 -1.00381 0.00053 -0.01975 0.00000 -0.01978 -1.02359 D17 3.09353 -0.00009 -0.00248 0.00000 -0.00246 3.09107 D18 1.08358 -0.00069 -0.01886 0.00000 -0.01886 1.06472 D19 3.13423 0.00045 -0.01669 0.00000 -0.01671 3.11752 D20 0.94839 -0.00017 0.00058 0.00000 0.00060 0.94899 D21 -1.06156 -0.00077 -0.01580 0.00000 -0.01580 -1.07736 D22 1.10698 0.00076 -0.01725 0.00000 -0.01727 1.08972 D23 -1.07886 0.00014 0.00002 0.00000 0.00005 -1.07881 D24 -3.08881 -0.00046 -0.01636 0.00000 -0.01635 -3.10516 D25 -3.07690 -0.00066 -0.02354 0.00000 -0.02353 -3.10043 D26 -1.00425 -0.00069 -0.02315 0.00000 -0.02315 -1.02739 D27 1.09848 -0.00076 -0.02082 0.00000 -0.02082 1.07766 D28 -0.90844 -0.00042 -0.04609 0.00000 -0.04609 -0.95453 D29 1.16421 -0.00045 -0.04570 0.00000 -0.04570 1.11850 D30 -3.01626 -0.00052 -0.04337 0.00000 -0.04337 -3.05963 D31 1.11345 0.00104 -0.01992 0.00000 -0.01993 1.09352 D32 -3.09709 0.00101 -0.01954 0.00000 -0.01954 -3.11663 D33 -0.99437 0.00094 -0.01721 0.00000 -0.01721 -1.01158 D34 -3.09129 -0.00005 -0.00696 0.00000 -0.00697 -3.09826 D35 -0.97512 -0.00006 -0.01189 0.00000 -0.01189 -0.98701 D36 1.11530 -0.00001 -0.00803 0.00000 -0.00804 1.10726 D37 0.97195 0.00055 0.01529 0.00000 0.01527 0.98722 D38 3.08812 0.00054 0.01036 0.00000 0.01035 3.09847 D39 -1.10464 0.00059 0.01421 0.00000 0.01420 -1.09045 D40 -1.06228 -0.00045 -0.00345 0.00000 -0.00343 -1.06570 D41 1.05390 -0.00047 -0.00838 0.00000 -0.00835 1.04555 D42 -3.13887 -0.00041 -0.00452 0.00000 -0.00451 3.13981 D43 -3.07665 -0.00149 -0.03277 0.00000 -0.03288 -3.10953 D44 -0.90722 -0.00238 -0.03867 0.00000 -0.03879 -0.94601 D45 1.02652 -0.00141 -0.01996 0.00000 -0.02004 1.00648 D46 -0.08044 0.00164 0.03355 0.00000 0.03365 -0.04679 D47 2.08899 0.00074 0.02765 0.00000 0.02774 2.11673 D48 -2.26045 0.00172 0.04636 0.00000 0.04649 -2.21397 D49 2.95719 0.00157 0.07257 0.00000 0.07245 3.02964 D50 -1.18929 0.00072 0.07706 0.00000 0.07697 -1.11232 D51 0.77896 0.00160 0.09250 0.00000 0.09246 0.87142 D52 -0.03708 -0.00141 0.00567 0.00000 0.00571 -0.03137 D53 2.09963 -0.00227 0.01016 0.00000 0.01023 2.10985 D54 -2.21531 -0.00138 0.02559 0.00000 0.02572 -2.18959 Item Value Threshold Converged? Maximum Force 0.008607 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.148232 0.001800 NO RMS Displacement 0.039441 0.001200 NO Predicted change in Energy=-3.580619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129129 -0.046340 -0.033303 2 6 0 0.000329 -0.044636 1.522971 3 6 0 1.454950 -0.059322 2.043057 4 6 0 2.270006 -1.264470 1.568069 5 1 0 3.272997 -1.236950 2.003249 6 1 0 1.775806 -2.184830 1.900033 7 1 0 2.375064 -1.298573 0.480485 8 6 0 1.428295 0.017421 3.574522 9 1 0 2.446128 0.053346 3.973467 10 1 0 0.884229 0.900451 3.922905 11 1 0 0.933919 -0.876105 3.971929 12 17 0 2.295639 1.471781 1.427429 13 1 0 -0.504218 0.833784 1.932777 14 1 0 -0.494839 -0.935337 1.925324 15 6 0 -1.526145 -0.008530 -0.496321 16 6 0 -2.002310 -1.082558 -1.365957 17 1 0 -3.034474 -0.974936 -1.695386 18 1 0 -1.322756 -1.151168 -2.232022 19 1 0 -1.856530 -2.041361 -0.839992 20 6 0 -2.390365 1.131569 -0.175173 21 1 0 -3.361142 1.090561 -0.666330 22 1 0 -2.529099 1.186653 0.915515 23 1 0 -1.865650 2.064505 -0.433647 24 1 0 0.388921 -0.903717 -0.466016 25 1 0 0.354287 0.876193 -0.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561651 0.000000 3 C 2.611656 1.544872 0.000000 4 C 3.131147 2.577104 1.530461 0.000000 5 H 4.139995 3.516054 2.166492 1.093677 0.000000 6 H 3.455388 2.806230 2.154341 1.096128 1.775024 7 H 2.846585 2.880712 2.196357 1.093179 1.768868 8 C 3.930145 2.500359 1.533618 2.525386 2.728603 9 H 4.764041 3.463591 2.172926 2.748380 2.496064 10 H 4.192242 2.726564 2.186485 3.486045 3.736278 11 H 4.226165 2.749605 2.158508 2.777499 3.078506 12 Cl 3.212153 2.752653 1.852035 2.739983 2.936669 13 H 2.186500 1.092762 2.155955 3.497428 4.308162 14 H 2.181806 1.095640 2.140781 2.807192 3.780692 15 C 1.472233 2.531594 3.916370 4.499984 5.548750 16 C 2.521611 3.665208 4.961959 5.185970 6.261330 17 H 3.473592 4.520322 5.913479 6.234699 7.316607 18 H 2.734914 4.132184 5.213836 5.230820 6.250266 19 H 2.759488 3.608106 4.817297 4.840519 5.919725 20 C 2.553583 3.159520 4.596218 5.522586 6.513760 21 H 3.484132 4.169077 5.644268 6.499888 7.520357 22 H 2.860137 2.878034 4.323940 5.428190 6.381327 23 H 2.762507 3.429097 4.655222 5.673852 6.575999 24 H 1.091198 2.201158 2.853922 2.793945 3.811326 25 H 1.102289 2.156144 2.833218 3.478954 4.328077 6 7 8 9 10 6 H 0.000000 7 H 1.777549 0.000000 8 C 2.788294 3.493033 0.000000 9 H 3.123761 3.746152 1.093815 0.000000 10 H 3.795507 4.348397 1.094130 1.777547 0.000000 11 H 2.591194 3.800732 1.095778 1.775009 1.777928 12 Cl 3.723491 2.928801 2.734494 2.918375 2.923336 13 H 3.783069 3.866053 2.663904 3.671245 2.427517 14 H 2.591853 3.233550 2.706667 3.717751 3.043399 15 C 4.624032 4.223481 5.030025 5.980116 5.115243 16 C 5.114280 4.755777 6.114518 7.041898 6.343224 17 H 6.126147 5.839713 6.976604 7.951745 7.102007 18 H 5.267203 4.588387 6.530684 7.359581 6.852959 19 H 4.552163 4.494639 5.875082 6.787492 6.233074 20 C 5.715064 5.389322 5.466598 6.462618 5.250773 21 H 6.610797 6.318797 6.486537 7.505193 6.254630 22 H 5.555932 5.515108 4.909011 5.948810 4.558192 23 H 6.063259 5.489042 5.577279 6.485279 5.281704 24 H 3.027026 2.235294 4.272557 4.985687 4.771056 25 H 4.080971 3.094884 4.200256 4.912214 4.349629 11 12 13 14 15 11 H 0.000000 12 Cl 3.720395 0.000000 13 H 3.024914 2.915753 0.000000 14 H 2.496688 3.718721 1.769161 0.000000 15 C 5.173960 4.527491 2.766649 2.790506 0.000000 16 C 6.095662 5.727131 4.098572 3.623075 1.461689 17 H 6.919275 6.644434 4.778831 4.422765 2.155632 18 H 6.607364 5.776178 4.685679 4.244473 2.087976 19 H 5.683222 5.892697 4.217043 3.274822 2.087981 20 C 5.681555 4.964142 2.844236 3.503884 1.466233 21 H 6.620330 6.043867 3.870828 4.363098 2.145721 22 H 5.058570 4.860191 2.293356 3.108178 2.104201 23 H 5.991150 4.596874 2.994684 4.054986 2.101587 24 H 4.471369 3.586600 3.093673 2.549615 2.114179 25 H 4.740260 2.728021 2.480704 3.063182 2.080668 16 17 18 19 20 16 C 0.000000 17 H 1.088792 0.000000 18 H 1.102983 1.802502 0.000000 19 H 1.103266 1.804581 1.736407 0.000000 20 C 2.543799 2.676432 3.252892 3.285491 0.000000 21 H 2.656755 2.330653 3.410536 3.478930 1.088727 22 H 3.260665 3.427050 4.102153 3.735536 1.100854 23 H 3.285100 3.492325 3.724170 4.125935 1.101137 24 H 2.561223 3.638139 2.471811 2.544826 3.457081 25 H 3.214726 4.074718 3.209371 3.687617 2.765199 21 22 23 24 25 21 H 0.000000 22 H 1.789906 0.000000 23 H 1.799779 1.740984 0.000000 24 H 4.252087 3.846182 3.727530 0.000000 25 H 3.731540 3.182104 2.518285 1.781693 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021588 0.166169 -0.483393 2 6 0 -0.005557 0.122682 0.692122 3 6 0 -1.477418 0.309676 0.261672 4 6 0 -1.746773 1.629025 -0.465705 5 1 0 -2.810247 1.717773 -0.705031 6 1 0 -1.470706 2.462817 0.190095 7 1 0 -1.182730 1.717841 -1.397911 8 6 0 -2.371173 0.172181 1.500333 9 1 0 -3.425737 0.255936 1.222282 10 1 0 -2.216562 -0.787522 2.002516 11 1 0 -2.136050 0.976894 2.205941 12 17 0 -1.913924 -1.072568 -0.891107 13 1 0 0.081362 -0.829558 1.221095 14 1 0 0.227029 0.924305 1.401861 15 6 0 2.411529 -0.038279 -0.043240 16 6 0 3.399008 0.995581 -0.347466 17 1 0 4.411729 0.765117 -0.020741 18 1 0 3.374599 1.186075 -1.433600 19 1 0 3.050857 1.944641 0.094431 20 6 0 2.816988 -1.293868 0.596243 21 1 0 3.889019 -1.362883 0.773195 22 1 0 2.276300 -1.408032 1.548348 23 1 0 2.471832 -2.138869 -0.019667 24 1 0 0.935682 1.100217 -1.040965 25 1 0 0.771169 -0.670103 -1.156431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1713554 0.6557567 0.6208952 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.2355453308 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 3.07D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003047 0.000489 0.000804 Ang= -0.37 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003468 -0.000746 -0.001188 Ang= 0.43 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= 8864883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1714. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1717 1638. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1709 1707. Error on total polarization charges = 0.00870 SCF Done: E(RB3LYP) = -774.492021314 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 0.001382418 -0.001303812 0.004001764 2 6 0.001752582 0.000570997 -0.000371671 3 6 -0.003732854 -0.005011903 0.001919436 4 6 0.000129330 0.001139969 -0.000206562 5 1 -0.000281064 -0.000133949 0.000096574 6 1 -0.000028017 -0.000022463 -0.000086042 7 1 -0.000276542 0.000186875 0.000141075 8 6 0.000955070 0.000952727 -0.000567162 9 1 -0.000226930 -0.000139066 -0.000073795 10 1 -0.000012033 -0.000284311 -0.000295978 11 1 -0.000033890 -0.000085940 -0.000016866 12 17 0.001622950 0.003126405 -0.001337694 13 1 -0.000432568 -0.000142888 -0.000153708 14 1 -0.000124839 0.000020345 0.000011945 15 6 0.002164749 0.004246737 -0.008463299 16 6 -0.001483440 -0.002335573 0.002225867 17 1 0.000073952 0.000078419 0.000224055 18 1 0.000045098 0.000012582 0.000290187 19 1 0.000096443 -0.000426649 -0.000824053 20 6 -0.000481925 0.000709427 0.001352584 21 1 -0.000071566 -0.000378875 0.000308239 22 1 -0.000385421 0.000192329 0.000620820 23 1 -0.000290613 -0.000558010 0.000886289 24 1 0.000009582 -0.000091054 0.000466400 25 1 -0.000370471 -0.000322318 -0.000148409 ------------------------------------------------------------------- Cartesian Forces: Max 0.008463299 RMS 0.001622225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003774057 RMS 0.000654608 Search for a local minimum. Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 5 4 6 3 7 ITU= 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00245 0.00256 0.02083 0.03290 0.03592 Eigenvalues --- 0.03966 0.04850 0.05319 0.05395 0.05435 Eigenvalues --- 0.05666 0.05682 0.06237 0.06473 0.07060 Eigenvalues --- 0.07210 0.07461 0.07514 0.08650 0.09575 Eigenvalues --- 0.12371 0.12871 0.14764 0.15863 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16078 0.16274 0.16403 0.18134 Eigenvalues --- 0.18688 0.20370 0.22743 0.24511 0.24897 Eigenvalues --- 0.25459 0.28382 0.28519 0.28519 0.28531 Eigenvalues --- 0.28571 0.32991 0.34446 0.34739 0.34773 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34886 0.35859 0.38176 RFO step: Lambda=-1.01573124D-03 EMin= 2.01773540D-03 Quartic linear search produced a step of 0.00294. Iteration 1 RMS(Cart)= 0.04892344 RMS(Int)= 0.00220593 Iteration 2 RMS(Cart)= 0.00250251 RMS(Int)= 0.00011757 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00011752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95109 -0.00108 -0.00001 -0.00387 -0.00389 2.94721 R2 2.78212 0.00146 0.00004 0.00556 0.00560 2.78771 R3 2.06206 -0.00011 -0.00000 -0.00098 -0.00099 2.06108 R4 2.08302 -0.00039 -0.00000 0.00051 0.00051 2.08354 R5 2.91938 -0.00187 -0.00001 -0.00915 -0.00916 2.91022 R6 2.06502 0.00003 -0.00000 -0.00037 -0.00037 2.06465 R7 2.07046 0.00004 0.00000 0.00098 0.00098 2.07144 R8 2.89215 -0.00113 -0.00002 -0.00731 -0.00733 2.88482 R9 2.89812 -0.00098 -0.00003 -0.00779 -0.00782 2.89030 R10 3.49984 0.00377 0.00007 0.03598 0.03604 3.53588 R11 2.06675 -0.00022 -0.00000 -0.00085 -0.00085 2.06590 R12 2.07138 0.00000 0.00000 0.00074 0.00074 2.07212 R13 2.06581 -0.00016 -0.00000 -0.00114 -0.00114 2.06466 R14 2.06701 -0.00023 -0.00000 -0.00091 -0.00091 2.06610 R15 2.06761 -0.00032 -0.00000 -0.00143 -0.00143 2.06617 R16 2.07072 0.00006 0.00000 0.00099 0.00099 2.07171 R17 2.76219 0.00124 0.00004 0.00329 0.00334 2.76553 R18 2.77078 0.00140 0.00003 0.00294 0.00297 2.77375 R19 2.05752 -0.00012 -0.00000 -0.00079 -0.00079 2.05673 R20 2.08433 -0.00022 0.00000 0.00126 0.00126 2.08560 R21 2.08487 0.00000 0.00000 0.00062 0.00062 2.08549 R22 2.05740 -0.00006 -0.00000 -0.00044 -0.00045 2.05695 R23 2.08031 0.00068 0.00001 0.00309 0.00310 2.08341 R24 2.08085 -0.00082 -0.00000 -0.00150 -0.00150 2.07935 A1 1.97366 0.00019 0.00001 0.00654 0.00654 1.98020 A2 1.93551 -0.00025 -0.00001 -0.00084 -0.00087 1.93465 A3 1.86404 0.00007 -0.00002 -0.00369 -0.00371 1.86032 A4 1.92406 0.00026 0.00002 0.00206 0.00207 1.92613 A5 1.86677 -0.00039 0.00001 -0.00268 -0.00266 1.86411 A6 1.89603 0.00011 -0.00001 -0.00199 -0.00200 1.89403 A7 1.99713 -0.00148 -0.00000 -0.00327 -0.00328 1.99386 A8 1.91381 0.00023 -0.00001 0.00173 0.00172 1.91553 A9 1.90457 0.00039 -0.00001 -0.00184 -0.00186 1.90272 A10 1.89245 0.00071 0.00002 0.00558 0.00560 1.89804 A11 1.86940 0.00050 0.00001 0.00190 0.00191 1.87131 A12 1.88295 -0.00031 -0.00002 -0.00424 -0.00426 1.87869 A13 1.98717 -0.00054 0.00002 0.00481 0.00470 1.99187 A14 1.89583 0.00075 0.00002 0.01004 0.00998 1.90581 A15 1.88351 -0.00019 0.00000 -0.00600 -0.00595 1.87756 A16 1.93754 0.00022 0.00000 0.00719 0.00709 1.94463 A17 1.88187 0.00005 -0.00001 -0.00727 -0.00725 1.87462 A18 1.87388 -0.00032 -0.00004 -0.01037 -0.01036 1.86351 A19 1.92313 0.00012 0.00001 0.00340 0.00341 1.92654 A20 1.90400 0.00007 0.00000 0.00018 0.00018 1.90418 A21 1.96548 -0.00044 -0.00001 -0.00149 -0.00150 1.96398 A22 1.89030 -0.00007 -0.00001 -0.00233 -0.00234 1.88796 A23 1.88443 0.00024 0.00000 0.00173 0.00173 1.88616 A24 1.89488 0.00008 -0.00000 -0.00162 -0.00162 1.89326 A25 1.92803 0.00007 0.00001 0.00251 0.00252 1.93055 A26 1.94657 -0.00029 -0.00001 -0.00147 -0.00148 1.94509 A27 1.90625 -0.00005 -0.00001 -0.00186 -0.00187 1.90438 A28 1.89661 0.00019 0.00001 0.00303 0.00304 1.89965 A29 1.89055 -0.00002 -0.00000 -0.00151 -0.00151 1.88904 A30 1.89471 0.00011 0.00000 -0.00076 -0.00076 1.89395 A31 2.06845 0.00075 0.00001 0.00482 0.00411 2.07255 A32 2.10643 -0.00101 -0.00002 -0.00196 -0.00270 2.10373 A33 2.10557 0.00037 0.00000 0.00202 0.00130 2.10687 A34 2.00006 -0.00039 0.00001 0.00050 0.00050 2.00056 A35 1.88826 -0.00034 0.00002 0.00269 0.00271 1.89097 A36 1.88798 0.00130 0.00002 0.00741 0.00741 1.89539 A37 1.93118 0.00024 -0.00001 -0.00154 -0.00155 1.92964 A38 1.93415 -0.00027 0.00000 0.00379 0.00376 1.93791 A39 1.81199 -0.00053 -0.00005 -0.01414 -0.01418 1.79781 A40 1.97954 -0.00032 0.00001 0.00006 -0.00000 1.97954 A41 1.90731 0.00027 -0.00000 -0.00615 -0.00615 1.90115 A42 1.90341 0.00044 0.00004 0.01504 0.01503 1.91844 A43 1.91397 -0.00030 -0.00001 -0.00573 -0.00576 1.90821 A44 1.92934 0.00034 0.00001 0.00661 0.00651 1.93586 A45 1.82371 -0.00044 -0.00004 -0.01076 -0.01077 1.81294 D1 -3.12414 0.00024 0.00003 0.01170 0.01174 -3.11240 D2 -0.99368 0.00031 0.00005 0.01798 0.01804 -0.97564 D3 1.06525 0.00029 0.00002 0.01277 0.01279 1.07805 D4 0.98750 -0.00006 0.00001 0.00469 0.00470 0.99220 D5 3.11796 0.00001 0.00003 0.01097 0.01100 3.12896 D6 -1.10629 -0.00001 -0.00000 0.00576 0.00575 -1.10053 D7 -1.07549 -0.00009 0.00003 0.00974 0.00977 -1.06572 D8 1.05497 -0.00002 0.00005 0.01602 0.01607 1.07104 D9 3.11390 -0.00004 0.00002 0.01081 0.01083 3.12473 D10 -2.13690 0.00050 -0.00012 -0.02538 -0.02552 -2.16242 D11 1.08359 -0.00111 0.00001 -0.09569 -0.09568 0.98791 D12 0.04087 0.00052 -0.00011 -0.02002 -0.02013 0.02075 D13 -3.02182 -0.00109 0.00002 -0.09033 -0.09029 -3.11212 D14 2.09924 0.00056 -0.00010 -0.02284 -0.02295 2.07630 D15 -0.96346 -0.00104 0.00003 -0.09315 -0.09311 -1.05657 D16 -1.02359 0.00028 0.00004 0.03088 0.03093 -0.99266 D17 3.09107 -0.00021 0.00000 0.01042 0.01041 3.10148 D18 1.06472 -0.00012 0.00004 0.02057 0.02061 1.08533 D19 3.11752 0.00045 0.00003 0.02669 0.02674 -3.13893 D20 0.94899 -0.00003 -0.00000 0.00623 0.00621 0.95520 D21 -1.07736 0.00005 0.00003 0.01638 0.01642 -1.06094 D22 1.08972 0.00019 0.00003 0.02782 0.02787 1.11759 D23 -1.07881 -0.00029 0.00000 0.00737 0.00735 -1.07146 D24 -3.10516 -0.00021 0.00003 0.01752 0.01755 -3.08761 D25 -3.10043 -0.00037 0.00005 0.00574 0.00578 -3.09465 D26 -1.02739 -0.00034 0.00005 0.00504 0.00508 -1.02232 D27 1.07766 -0.00047 0.00004 0.00215 0.00219 1.07985 D28 -0.95453 0.00040 0.00009 0.02819 0.02828 -0.92625 D29 1.11850 0.00043 0.00009 0.02748 0.02758 1.14608 D30 -3.05963 0.00030 0.00008 0.02460 0.02469 -3.03494 D31 1.09352 0.00016 0.00004 0.01533 0.01537 1.10889 D32 -3.11663 0.00020 0.00004 0.01463 0.01466 -3.10197 D33 -1.01158 0.00006 0.00003 0.01174 0.01177 -0.99980 D34 -3.09826 -0.00002 0.00001 0.01191 0.01196 -3.08630 D35 -0.98701 0.00007 0.00002 0.01649 0.01654 -0.97047 D36 1.10726 -0.00002 0.00002 0.01340 0.01345 1.12070 D37 0.98722 -0.00003 -0.00003 -0.00643 -0.00649 0.98073 D38 3.09847 0.00006 -0.00002 -0.00186 -0.00190 3.09657 D39 -1.09045 -0.00002 -0.00003 -0.00495 -0.00500 -1.09545 D40 -1.06570 -0.00002 0.00001 0.00454 0.00454 -1.06117 D41 1.04555 0.00007 0.00002 0.00912 0.00913 1.05467 D42 3.13981 -0.00002 0.00001 0.00602 0.00603 -3.13734 D43 -3.10953 -0.00070 0.00006 -0.04373 -0.04373 3.12993 D44 -0.94601 -0.00093 0.00007 -0.04330 -0.04330 -0.98931 D45 1.00648 -0.00108 0.00004 -0.05479 -0.05483 0.95165 D46 -0.04679 0.00084 -0.00007 0.02636 0.02638 -0.02041 D47 2.11673 0.00061 -0.00005 0.02679 0.02681 2.14354 D48 -2.21397 0.00046 -0.00009 0.01530 0.01527 -2.19869 D49 3.02964 0.00102 -0.00014 -0.04936 -0.04954 2.98010 D50 -1.11232 0.00061 -0.00015 -0.06127 -0.06146 -1.17377 D51 0.87142 0.00047 -0.00018 -0.06926 -0.06955 0.80187 D52 -0.03137 -0.00063 -0.00001 -0.12129 -0.12121 -0.15259 D53 2.10985 -0.00104 -0.00002 -0.13320 -0.13313 1.97672 D54 -2.18959 -0.00118 -0.00005 -0.14119 -0.14123 -2.33082 Item Value Threshold Converged? Maximum Force 0.003774 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.325942 0.001800 NO RMS Displacement 0.048917 0.001200 NO Predicted change in Energy=-5.648795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120110 -0.073748 -0.036894 2 6 0 -0.001229 -0.031532 1.517590 3 6 0 1.446508 -0.059161 2.041964 4 6 0 2.257031 -1.264894 1.573234 5 1 0 3.255725 -1.248386 2.017624 6 1 0 1.753667 -2.183566 1.897301 7 1 0 2.369955 -1.296686 0.486977 8 6 0 1.430709 0.044200 3.567868 9 1 0 2.449947 0.083132 3.961588 10 1 0 0.888626 0.932713 3.902758 11 1 0 0.936394 -0.842102 3.982595 12 17 0 2.307283 1.475548 1.405739 13 1 0 -0.496836 0.863218 1.901638 14 1 0 -0.515638 -0.902960 1.938964 15 6 0 -1.511867 -0.007082 -0.521419 16 6 0 -2.005059 -1.073040 -1.394458 17 1 0 -3.043085 -0.962981 -1.702593 18 1 0 -1.343541 -1.134188 -2.275763 19 1 0 -1.841320 -2.042516 -0.893234 20 6 0 -2.380429 1.113939 -0.142780 21 1 0 -3.323205 1.133583 -0.686471 22 1 0 -2.584223 1.058808 0.939310 23 1 0 -1.838809 2.064407 -0.261166 24 1 0 0.380463 -0.954635 -0.440673 25 1 0 0.392959 0.825363 -0.416365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559594 0.000000 3 C 2.603105 1.540024 0.000000 4 C 3.108398 2.573717 1.526581 0.000000 5 H 4.122751 3.512623 2.165206 1.093227 0.000000 6 H 3.421035 2.802693 2.151365 1.096518 1.773476 7 H 2.823197 2.878418 2.191394 1.092573 1.769124 8 C 3.925972 2.501964 1.529482 2.524896 2.721161 9 H 4.755802 3.463313 2.170735 2.749295 2.490224 10 H 4.189435 2.722249 2.181192 3.482627 3.730158 11 H 4.226447 2.759060 2.153894 2.779902 3.066834 12 Cl 3.220830 2.759172 1.871109 2.746016 2.948519 13 H 2.185803 1.092565 2.155704 3.495783 4.307441 14 H 2.179003 1.096158 2.138369 2.820009 3.787966 15 C 1.475194 2.537752 3.914796 4.491577 5.542339 16 C 2.528754 3.685118 4.974963 5.197058 6.272870 17 H 3.479809 4.526595 5.915660 6.238062 7.320961 18 H 2.762943 4.172191 5.251935 5.272190 6.292810 19 H 2.751715 3.638965 4.833105 4.846096 5.923142 20 C 2.555554 3.119219 4.560123 5.487221 6.481833 21 H 3.484167 4.153421 5.622914 6.480586 7.501215 22 H 2.882276 2.862710 4.325794 5.407328 6.371099 23 H 2.752441 3.306604 4.539521 5.587949 6.490128 24 H 1.090675 2.198318 2.846368 2.770125 3.794291 25 H 1.102560 2.151705 2.817043 3.435469 4.291873 6 7 8 9 10 6 H 0.000000 7 H 1.776339 0.000000 8 C 2.803219 3.488846 0.000000 9 H 3.143883 3.739413 1.093333 0.000000 10 H 3.805436 4.339598 1.093371 1.778474 0.000000 11 H 2.610729 3.805402 1.096302 1.774074 1.777252 12 Cl 3.733261 2.921187 2.737141 2.914024 2.922731 13 H 3.787833 3.858101 2.676293 3.679057 2.434916 14 H 2.606038 3.254218 2.709005 3.722644 3.032843 15 C 4.609881 4.212896 5.038219 5.983432 5.120442 16 C 5.118297 4.767658 6.138192 7.061942 6.360578 17 H 6.120285 5.848639 6.986200 7.959314 7.104362 18 H 5.301731 4.631327 6.575187 7.401146 6.886855 19 H 4.553122 4.494006 5.912867 6.819285 6.269460 20 C 5.668000 5.364127 5.425682 6.421910 5.204416 21 H 6.591964 6.300418 6.471928 7.485799 6.232246 22 H 5.499821 5.504257 4.904939 5.952224 4.567122 23 H 5.967423 5.437864 5.425171 6.336444 5.104693 24 H 2.976925 2.221624 4.262521 4.973894 4.762951 25 H 4.032150 3.037703 4.190615 4.893728 4.348797 11 12 13 14 15 11 H 0.000000 12 Cl 3.727066 0.000000 13 H 3.048384 2.912722 0.000000 14 H 2.507694 3.729681 1.766673 0.000000 15 C 5.193976 4.527476 2.767475 2.801528 0.000000 16 C 6.133365 5.738702 4.109510 3.654997 1.463455 17 H 6.940621 6.650909 4.775862 4.433117 2.157207 18 H 6.667118 5.804541 4.707145 4.301490 2.091990 19 H 5.738501 5.905334 4.249969 3.328268 2.095180 20 C 5.643238 4.950083 2.791134 3.446591 1.467806 21 H 6.621759 6.016368 3.841844 4.350040 2.146929 22 H 5.026906 4.931335 2.306841 3.021074 2.102332 23 H 5.844574 4.507262 2.814510 3.923853 2.113217 24 H 4.459487 3.609385 3.092033 2.543294 2.117851 25 H 4.735674 2.721662 2.483205 3.059449 2.081433 16 17 18 19 20 16 C 0.000000 17 H 1.088374 0.000000 18 H 1.103650 1.801744 0.000000 19 H 1.103593 1.806847 1.727492 0.000000 20 C 2.547642 2.680620 3.267847 3.288925 0.000000 21 H 2.666072 2.346604 3.404071 3.510888 1.088491 22 H 3.213516 3.358249 4.084754 3.678089 1.102493 23 H 3.339995 3.562733 3.812466 4.155278 1.100344 24 H 2.571855 3.648725 2.524279 2.514880 3.462696 25 H 3.211088 4.081538 3.211329 3.666625 2.801750 21 22 23 24 25 21 H 0.000000 22 H 1.787415 0.000000 23 H 1.802984 1.734363 0.000000 24 H 4.258900 3.840270 3.751267 0.000000 25 H 3.738694 3.279629 2.557362 1.780208 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018434 0.198056 -0.478456 2 6 0 -0.002624 0.097199 0.696108 3 6 0 -1.469392 0.312415 0.279038 4 6 0 -1.731271 1.646272 -0.415724 5 1 0 -2.795329 1.755522 -0.641533 6 1 0 -1.438177 2.463409 0.254153 7 1 0 -1.174356 1.747958 -1.350188 8 6 0 -2.371253 0.132680 1.501190 9 1 0 -3.423705 0.225314 1.219870 10 1 0 -2.216190 -0.841577 1.972612 11 1 0 -2.142093 0.914705 2.234538 12 17 0 -1.918655 -1.045059 -0.927806 13 1 0 0.085537 -0.878782 1.179210 14 1 0 0.237330 0.861236 1.444594 15 6 0 2.413268 -0.049420 -0.066882 16 6 0 3.421624 0.973786 -0.346106 17 1 0 4.424932 0.726980 -0.004024 18 1 0 3.420726 1.175372 -1.431189 19 1 0 3.080516 1.930883 0.084625 20 6 0 2.782642 -1.303723 0.600008 21 1 0 3.857621 -1.435526 0.708913 22 1 0 2.308715 -1.332761 1.595016 23 1 0 2.334069 -2.156770 0.069113 24 1 0 0.936759 1.162050 -0.982061 25 1 0 0.752205 -0.595593 -1.196009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1673084 0.6552614 0.6226865 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.0850232842 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 3.08D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999936 -0.011010 0.000287 0.002564 Ang= -1.30 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= 9072363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1726. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1739 1702. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1726. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1732 1695. Error on total polarization charges = 0.00870 SCF Done: E(RB3LYP) = -774.492698745 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 -0.000149362 -0.000708600 0.001547169 2 6 -0.000184879 0.000325980 -0.000740615 3 6 -0.000523371 -0.000173596 0.000556206 4 6 0.000335519 -0.000377600 -0.000333709 5 1 -0.000039369 0.000125526 0.000093142 6 1 -0.000123446 0.000055317 -0.000006188 7 1 0.000018445 0.000008505 -0.000082474 8 6 0.000047646 -0.000114690 0.000448654 9 1 -0.000065781 0.000029319 -0.000068423 10 1 -0.000077548 0.000051285 0.000112765 11 1 -0.000028025 0.000054312 0.000006472 12 17 -0.000078613 0.000228602 -0.000497506 13 1 0.000165035 0.000072935 0.000076569 14 1 0.000173075 -0.000069041 -0.000098066 15 6 0.000188713 -0.000027816 -0.000037814 16 6 0.000656492 -0.001344396 0.000863566 17 1 -0.000111022 0.000270655 -0.000030053 18 1 -0.000138349 0.000799878 0.000032388 19 1 -0.000301259 0.000647926 0.000132889 20 6 0.002297829 0.002986148 -0.001357313 21 1 -0.000439820 -0.000475656 0.000188512 22 1 -0.000695272 -0.001757885 0.000196654 23 1 -0.000447318 -0.000698179 0.000281609 24 1 -0.000081166 0.000028061 -0.000457904 25 1 -0.000398157 0.000063009 -0.000826532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986148 RMS 0.000648198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809274 RMS 0.000372226 Search for a local minimum. Step number 8 out of a maximum of 133 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 5 4 6 3 7 8 DE= -6.77D-04 DEPred=-5.65D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 3.5676D-01 9.9906D-01 Trust test= 1.20D+00 RLast= 3.33D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00069 0.00237 0.00237 0.00237 0.00242 Eigenvalues --- 0.00251 0.00260 0.02133 0.03259 0.03375 Eigenvalues --- 0.04029 0.04850 0.05308 0.05389 0.05428 Eigenvalues --- 0.05673 0.05677 0.05870 0.06426 0.07166 Eigenvalues --- 0.07260 0.07427 0.07503 0.08638 0.09499 Eigenvalues --- 0.12359 0.12903 0.15001 0.15648 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16064 0.16176 0.16303 0.16803 0.18376 Eigenvalues --- 0.18854 0.21331 0.22963 0.24568 0.24978 Eigenvalues --- 0.25647 0.28355 0.28519 0.28524 0.28556 Eigenvalues --- 0.28904 0.32804 0.34414 0.34749 0.34760 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34868 0.34936 0.35475 0.40268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-9.66479271D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.14117965 RMS(Int)= 0.04327644 Iteration 2 RMS(Cart)= 0.06066122 RMS(Int)= 0.00548073 Iteration 3 RMS(Cart)= 0.00558535 RMS(Int)= 0.00037865 Iteration 4 RMS(Cart)= 0.00003083 RMS(Int)= 0.00037792 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94721 -0.00058 -0.00777 -0.00322 -0.01099 2.93621 R2 2.78771 -0.00101 0.01119 -0.00637 0.00483 2.79254 R3 2.06108 0.00011 -0.00197 0.00032 -0.00166 2.05942 R4 2.08354 0.00015 0.00102 0.00094 0.00196 2.08550 R5 2.91022 -0.00041 -0.01832 -0.00104 -0.01936 2.89086 R6 2.06465 0.00001 -0.00075 -0.00004 -0.00079 2.06386 R7 2.07144 -0.00007 0.00196 -0.00040 0.00155 2.07299 R8 2.88482 0.00036 -0.01466 0.00328 -0.01138 2.87344 R9 2.89030 0.00049 -0.01563 0.00329 -0.01234 2.87796 R10 3.53588 0.00032 0.07209 0.00032 0.07241 3.60829 R11 2.06590 0.00000 -0.00170 0.00003 -0.00167 2.06423 R12 2.07212 0.00001 0.00147 -0.00001 0.00146 2.07358 R13 2.06466 0.00009 -0.00229 0.00023 -0.00206 2.06261 R14 2.06610 -0.00008 -0.00182 -0.00041 -0.00224 2.06386 R15 2.06617 0.00011 -0.00287 0.00064 -0.00223 2.06394 R16 2.07171 -0.00003 0.00198 -0.00023 0.00175 2.07346 R17 2.76553 -0.00090 0.00668 -0.00552 0.00116 2.76669 R18 2.77375 -0.00055 0.00595 -0.00332 0.00263 2.77638 R19 2.05673 0.00014 -0.00158 0.00086 -0.00072 2.05601 R20 2.08560 -0.00016 0.00252 -0.00078 0.00174 2.08733 R21 2.08549 -0.00055 0.00124 -0.00322 -0.00198 2.08351 R22 2.05695 0.00028 -0.00089 0.00151 0.00062 2.05757 R23 2.08341 0.00041 0.00619 0.00168 0.00787 2.09128 R24 2.07935 -0.00086 -0.00300 -0.00439 -0.00739 2.07196 A1 1.98020 -0.00010 0.01309 -0.00030 0.01267 1.99287 A2 1.93465 0.00047 -0.00173 0.01293 0.01102 1.94567 A3 1.86032 0.00053 -0.00743 0.00683 -0.00051 1.85982 A4 1.92613 -0.00009 0.00414 -0.00179 0.00209 1.92822 A5 1.86411 -0.00067 -0.00532 -0.01519 -0.02047 1.84364 A6 1.89403 -0.00017 -0.00401 -0.00353 -0.00758 1.88645 A7 1.99386 0.00010 -0.00655 0.00219 -0.00436 1.98950 A8 1.91553 0.00005 0.00344 -0.00044 0.00301 1.91855 A9 1.90272 -0.00003 -0.00371 0.00051 -0.00320 1.89952 A10 1.89804 -0.00022 0.01119 -0.00603 0.00516 1.90321 A11 1.87131 -0.00000 0.00382 0.00032 0.00412 1.87542 A12 1.87869 0.00010 -0.00852 0.00363 -0.00490 1.87379 A13 1.99187 0.00008 0.00941 0.00076 0.00934 2.00122 A14 1.90581 0.00007 0.01996 0.00084 0.02023 1.92604 A15 1.87756 -0.00032 -0.01191 -0.00669 -0.01836 1.85920 A16 1.94463 -0.00004 0.01417 0.00138 0.01488 1.95951 A17 1.87462 -0.00003 -0.01450 -0.00129 -0.01563 1.85899 A18 1.86351 0.00024 -0.02073 0.00497 -0.01545 1.84807 A19 1.92654 -0.00020 0.00682 -0.00249 0.00433 1.93087 A20 1.90418 -0.00014 0.00037 -0.00159 -0.00122 1.90296 A21 1.96398 0.00006 -0.00300 0.00117 -0.00183 1.96214 A22 1.88796 0.00016 -0.00467 0.00165 -0.00302 1.88494 A23 1.88616 0.00009 0.00346 0.00069 0.00414 1.89030 A24 1.89326 0.00005 -0.00324 0.00068 -0.00257 1.89069 A25 1.93055 -0.00008 0.00504 -0.00112 0.00391 1.93446 A26 1.94509 0.00011 -0.00296 0.00106 -0.00192 1.94317 A27 1.90438 0.00002 -0.00374 0.00032 -0.00342 1.90096 A28 1.89965 -0.00002 0.00608 -0.00029 0.00578 1.90543 A29 1.88904 0.00004 -0.00302 0.00081 -0.00221 1.88683 A30 1.89395 -0.00008 -0.00152 -0.00078 -0.00232 1.89163 A31 2.07255 0.00007 0.00821 0.00004 0.00650 2.07905 A32 2.10373 -0.00000 -0.00541 0.00075 -0.00638 2.09735 A33 2.10687 -0.00006 0.00260 -0.00152 -0.00067 2.10621 A34 2.00056 -0.00024 0.00099 -0.00564 -0.00473 1.99583 A35 1.89097 -0.00068 0.00542 -0.00671 -0.00129 1.88968 A36 1.89539 -0.00016 0.01482 -0.00138 0.01338 1.90877 A37 1.92964 0.00019 -0.00310 -0.00207 -0.00519 1.92445 A38 1.93791 0.00021 0.00752 0.00310 0.01051 1.94842 A39 1.79781 0.00075 -0.02836 0.01461 -0.01373 1.78409 A40 1.97954 -0.00021 -0.00000 -0.00578 -0.00694 1.97260 A41 1.90115 -0.00181 -0.01231 -0.02758 -0.04016 1.86100 A42 1.91844 0.00083 0.03007 0.01827 0.04790 1.96635 A43 1.90821 -0.00004 -0.01152 -0.01392 -0.02648 1.88173 A44 1.93586 0.00031 0.01303 0.01156 0.02351 1.95937 A45 1.81294 0.00097 -0.02155 0.01837 -0.00260 1.81034 D1 -3.11240 0.00036 0.02348 0.02816 0.05171 -3.06070 D2 -0.97564 0.00019 0.03608 0.02151 0.05764 -0.91800 D3 1.07805 0.00032 0.02559 0.02595 0.05158 1.12963 D4 0.99220 0.00019 0.00940 0.02052 0.02987 1.02207 D5 3.12896 0.00002 0.02200 0.01387 0.03581 -3.11842 D6 -1.10053 0.00014 0.01151 0.01831 0.02975 -1.07078 D7 -1.06572 -0.00017 0.01955 0.01377 0.03332 -1.03240 D8 1.07104 -0.00034 0.03215 0.00711 0.03926 1.11030 D9 3.12473 -0.00022 0.02165 0.01155 0.03320 -3.12526 D10 -2.16242 -0.00024 -0.05104 -0.12559 -0.17670 -2.33912 D11 0.98791 -0.00032 -0.19137 -0.03031 -0.22171 0.76620 D12 0.02075 0.00023 -0.04026 -0.11007 -0.15035 -0.12961 D13 -3.11212 0.00015 -0.18059 -0.01479 -0.19536 2.97571 D14 2.07630 -0.00041 -0.04589 -0.12404 -0.16990 1.90640 D15 -1.05657 -0.00049 -0.18622 -0.02875 -0.21490 -1.27147 D16 -0.99266 0.00004 0.06186 -0.01984 0.04211 -0.95055 D17 3.10148 -0.00003 0.02082 -0.02290 -0.00219 3.09928 D18 1.08533 -0.00017 0.04122 -0.02560 0.01566 1.10099 D19 -3.13893 0.00007 0.05347 -0.01623 0.03733 -3.10160 D20 0.95520 0.00000 0.01243 -0.01929 -0.00697 0.94823 D21 -1.06094 -0.00014 0.03283 -0.02199 0.01088 -1.05006 D22 1.11759 0.00007 0.05574 -0.01759 0.03823 1.15582 D23 -1.07146 -0.00000 0.01470 -0.02064 -0.00607 -1.07753 D24 -3.08761 -0.00014 0.03510 -0.02334 0.01178 -3.07583 D25 -3.09465 -0.00014 0.01156 -0.00321 0.00832 -3.08632 D26 -1.02232 -0.00015 0.01015 -0.00366 0.00646 -1.01586 D27 1.07985 -0.00015 0.00438 -0.00313 0.00122 1.08106 D28 -0.92625 -0.00001 0.05657 -0.00038 0.05624 -0.87001 D29 1.14608 -0.00003 0.05516 -0.00083 0.05437 1.20046 D30 -3.03494 -0.00002 0.04938 -0.00030 0.04913 -2.98581 D31 1.10889 0.00024 0.03073 0.00560 0.03632 1.14520 D32 -3.10197 0.00022 0.02932 0.00515 0.03445 -3.06752 D33 -0.99980 0.00023 0.02355 0.00568 0.02921 -0.97059 D34 -3.08630 0.00012 0.02391 0.00461 0.02871 -3.05760 D35 -0.97047 0.00012 0.03309 0.00419 0.03746 -0.93300 D36 1.12070 0.00012 0.02689 0.00410 0.03119 1.15189 D37 0.98073 -0.00000 -0.01298 0.00199 -0.01117 0.96956 D38 3.09657 -0.00001 -0.00381 0.00157 -0.00241 3.09416 D39 -1.09545 -0.00001 -0.01000 0.00147 -0.00869 -1.10413 D40 -1.06117 -0.00009 0.00908 -0.00016 0.00890 -1.05226 D41 1.05467 -0.00009 0.01825 -0.00057 0.01766 1.07233 D42 -3.13734 -0.00010 0.01206 -0.00067 0.01138 -3.12596 D43 3.12993 0.00007 -0.08746 0.04627 -0.04138 3.08855 D44 -0.98931 -0.00037 -0.08660 0.03436 -0.05245 -1.04176 D45 0.95165 0.00009 -0.10967 0.04738 -0.06256 0.88909 D46 -0.02041 0.00015 0.05276 -0.04918 0.00383 -0.01658 D47 2.14354 -0.00030 0.05362 -0.06109 -0.00724 2.13630 D48 -2.19869 0.00017 0.03055 -0.04807 -0.01735 -2.21604 D49 2.98010 0.00047 -0.09908 -0.20601 -0.30534 2.67476 D50 -1.17377 -0.00103 -0.12292 -0.24775 -0.37022 -1.54400 D51 0.80187 -0.00042 -0.13911 -0.23120 -0.37115 0.43072 D52 -0.15259 0.00039 -0.24243 -0.10884 -0.35109 -0.50368 D53 1.97672 -0.00111 -0.26627 -0.15059 -0.41597 1.56075 D54 -2.33082 -0.00050 -0.28246 -0.13404 -0.41690 -2.74772 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 1.157405 0.001800 NO RMS Displacement 0.182358 0.001200 NO Predicted change in Energy=-9.147645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125955 -0.176838 -0.020139 2 6 0 -0.000500 -0.020252 1.520628 3 6 0 1.439973 -0.057284 2.034326 4 6 0 2.231781 -1.285766 1.614834 5 1 0 3.228493 -1.272287 2.061595 6 1 0 1.712811 -2.184681 1.970739 7 1 0 2.342637 -1.359704 0.531513 8 6 0 1.470859 0.162554 3.541012 9 1 0 2.499225 0.222367 3.903880 10 1 0 0.938241 1.074169 3.820578 11 1 0 0.983974 -0.687852 4.034636 12 17 0 2.328731 1.448969 1.268021 13 1 0 -0.468570 0.913683 1.839154 14 1 0 -0.543889 -0.840678 2.005389 15 6 0 -1.504498 -0.033884 -0.532903 16 6 0 -2.007455 -1.006135 -1.505147 17 1 0 -3.046834 -0.858390 -1.790793 18 1 0 -1.357004 -0.972003 -2.397235 19 1 0 -1.831008 -2.026501 -1.126563 20 6 0 -2.369308 1.044482 -0.035140 21 1 0 -3.129396 1.346773 -0.753760 22 1 0 -2.887217 0.647918 0.858839 23 1 0 -1.800084 1.898188 0.351306 24 1 0 0.313212 -1.113405 -0.363118 25 1 0 0.445697 0.653991 -0.468317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553777 0.000000 3 C 2.585972 1.529777 0.000000 4 C 3.076000 2.567777 1.520559 0.000000 5 H 4.097065 3.505229 2.162355 1.092342 0.000000 6 H 3.372846 2.796925 2.145763 1.097291 1.771443 7 H 2.792389 2.874504 2.183929 1.091486 1.770179 8 C 3.917499 2.506045 1.522952 2.527210 2.708638 9 H 4.738023 3.462279 2.166899 2.754219 2.481902 10 H 4.177157 2.714546 2.173158 3.479632 3.720904 11 H 4.234889 2.781207 2.146343 2.787466 3.045049 12 Cl 3.213734 2.765454 1.909427 2.758342 2.973981 13 H 2.182566 1.092146 2.150210 3.489956 4.300723 14 H 2.172123 1.096980 2.133132 2.838130 3.797409 15 C 1.477750 2.545425 3.906549 4.487735 5.537713 16 C 2.536341 3.762333 5.031197 5.271015 6.340949 17 H 3.482996 4.576914 5.950188 6.296406 7.375089 18 H 2.792553 4.253891 5.319635 5.392080 6.402977 19 H 2.748205 3.792548 4.956647 4.956834 6.027582 20 C 2.554306 3.027429 4.472940 5.415024 6.410857 21 H 3.446774 4.102632 5.533889 6.425163 7.430239 22 H 3.012871 3.036042 4.539124 5.524020 6.521941 23 H 2.691916 2.878580 4.141786 5.290557 6.185756 24 H 1.089798 2.200432 2.851792 2.760962 3.795173 25 H 1.103597 2.146998 2.785268 3.360397 4.225512 6 7 8 9 10 6 H 0.000000 7 H 1.774441 0.000000 8 C 2.834397 3.483439 0.000000 9 H 3.185806 3.728314 1.092148 0.000000 10 H 3.826482 4.325969 1.092191 1.780218 0.000000 11 H 2.651673 3.816965 1.097229 1.772450 1.775564 12 Cl 3.751877 2.903666 2.749053 2.912280 2.930782 13 H 3.791517 3.844619 2.687359 3.680872 2.435347 14 H 2.626831 3.282336 2.724669 3.740972 3.026262 15 C 4.609255 4.206094 5.048576 5.981681 5.113468 16 C 5.226006 4.816253 6.239248 7.146814 6.431806 17 H 6.209863 5.889891 7.062579 8.022226 7.148643 18 H 5.474811 4.734472 6.674339 7.483386 6.936581 19 H 4.709242 4.540171 6.122136 7.008116 6.461973 20 C 5.578059 5.320116 5.321047 6.316198 5.080091 21 H 6.583391 6.238597 6.403889 7.391839 6.127361 22 H 5.515451 5.611512 5.140278 6.202187 4.856719 23 H 5.624305 5.273373 4.887301 5.823505 4.495917 24 H 2.924620 2.231500 4.267370 4.976968 4.762295 25 H 3.951282 2.941599 4.167395 4.849679 4.337484 11 12 13 14 15 11 H 0.000000 12 Cl 3.745468 0.000000 13 H 3.081386 2.904758 0.000000 14 H 2.544713 3.746751 1.763829 0.000000 15 C 5.242383 4.487296 2.756390 2.831363 0.000000 16 C 6.303899 5.702675 4.151893 3.807002 1.464068 17 H 7.086052 6.601284 4.792098 4.547092 2.154274 18 H 6.850539 5.734095 4.721453 4.479007 2.092260 19 H 6.029435 5.925905 4.392767 3.587754 2.104653 20 C 5.550546 4.892178 2.672618 3.324115 1.469196 21 H 6.632364 5.821443 3.740423 4.368374 2.143661 22 H 5.182286 5.292941 2.623262 3.003611 2.076948 23 H 5.292022 4.253149 2.226178 3.437354 2.145250 24 H 4.468922 3.645365 3.093586 2.533541 2.120911 25 H 4.729363 2.681916 2.495545 3.054921 2.068962 16 17 18 19 20 16 C 0.000000 17 H 1.087994 0.000000 18 H 1.104569 1.798945 0.000000 19 H 1.102545 1.812158 1.717921 0.000000 20 C 2.548900 2.676244 3.266567 3.303318 0.000000 21 H 2.712841 2.438236 3.349493 3.633699 1.088820 22 H 3.016339 3.052048 3.945594 3.494269 1.106658 23 H 3.453189 3.706980 3.998599 4.193833 1.096435 24 H 2.588674 3.659672 2.635763 2.452402 3.458317 25 H 3.138310 4.029145 3.100695 3.577948 2.874783 21 22 23 24 25 21 H 0.000000 22 H 1.774127 0.000000 23 H 1.814470 1.732808 0.000000 24 H 4.249309 3.852037 3.747814 0.000000 25 H 3.652768 3.587436 2.695058 1.775474 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010573 0.319564 -0.402708 2 6 0 -0.013723 0.011879 0.724399 3 6 0 -1.467819 0.283594 0.334536 4 6 0 -1.734625 1.689290 -0.180182 5 1 0 -2.798440 1.828561 -0.385399 6 1 0 -1.440021 2.414003 0.589263 7 1 0 -1.177591 1.911429 -1.092162 8 6 0 -2.402418 -0.100976 1.473841 9 1 0 -3.446708 0.009664 1.173831 10 1 0 -2.229790 -1.129061 1.799604 11 1 0 -2.219494 0.566996 2.324878 12 17 0 -1.876642 -0.906819 -1.101323 13 1 0 0.081994 -1.029203 1.040261 14 1 0 0.216782 0.640150 1.593598 15 6 0 2.404058 -0.042433 -0.069689 16 6 0 3.476010 0.913150 -0.354778 17 1 0 4.463208 0.589508 -0.031626 18 1 0 3.477068 1.118742 -1.440044 19 1 0 3.211631 1.896183 0.068724 20 6 0 2.698001 -1.326511 0.580909 21 1 0 3.701340 -1.691905 0.368011 22 1 0 2.625179 -1.152960 1.671445 23 1 0 1.929911 -2.084346 0.386242 24 1 0 0.952703 1.360138 -0.721325 25 1 0 0.734818 -0.317308 -1.260776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1591600 0.6531308 0.6312354 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.2389444687 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.93D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998474 -0.055068 0.003177 0.002638 Ang= -6.33 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= 8844267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1470 761. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 257. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-12 for 1373 1345. Error on total polarization charges = 0.00866 SCF Done: E(RB3LYP) = -774.493391862 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.005151180 -0.002177685 0.002406749 2 6 -0.002783083 -0.000396995 -0.002728135 3 6 0.005522924 0.007582162 -0.002190052 4 6 0.000261890 -0.002648819 0.000041517 5 1 0.000489355 0.000387504 0.000024772 6 1 -0.000130351 0.000107502 0.000082437 7 1 0.000341897 -0.000272815 -0.000494150 8 6 -0.001250228 -0.001640323 0.001685354 9 1 0.000414876 0.000261861 0.000128895 10 1 -0.000066901 0.000661207 0.000613701 11 1 -0.000008875 0.000185306 0.000004529 12 17 -0.002314667 -0.003990745 0.001895224 13 1 0.000782773 -0.000089977 0.001028463 14 1 0.000379228 -0.000099549 -0.000053361 15 6 0.000773499 -0.000878073 0.005707554 16 6 0.002186795 -0.001198142 -0.000469606 17 1 -0.000582582 0.000160945 -0.000426533 18 1 -0.000429473 0.002113236 -0.000145370 19 1 -0.001334820 0.001591878 0.001349844 20 6 0.007752288 0.003792917 0.001859047 21 1 -0.002262618 -0.000628909 -0.000808620 22 1 -0.002117258 -0.003933715 -0.002191309 23 1 -0.001012316 -0.000289517 -0.003534198 24 1 0.000561345 -0.000084553 -0.001592182 25 1 -0.000022516 0.001485298 -0.002194571 ------------------------------------------------------------------- Cartesian Forces: Max 0.007752288 RMS 0.002227564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004983797 RMS 0.001363092 Search for a local minimum. Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.93D-04 DEPred=-9.15D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 6.0000D-01 3.1668D+00 Trust test= 7.58D-01 RLast= 1.06D+00 DXMaxT set to 6.00D-01 ITU= 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00237 0.00237 0.00241 0.00250 Eigenvalues --- 0.00251 0.00263 0.02127 0.03102 0.03366 Eigenvalues --- 0.03879 0.04856 0.05267 0.05364 0.05414 Eigenvalues --- 0.05570 0.05676 0.05703 0.06377 0.07319 Eigenvalues --- 0.07360 0.07467 0.07772 0.08666 0.09569 Eigenvalues --- 0.12366 0.13013 0.14945 0.15552 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16064 0.16176 0.16301 0.16738 0.18737 Eigenvalues --- 0.19151 0.21339 0.24018 0.24744 0.25122 Eigenvalues --- 0.26585 0.28352 0.28519 0.28535 0.28645 Eigenvalues --- 0.29162 0.32819 0.34382 0.34742 0.34766 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34829 Eigenvalues --- 0.34868 0.35190 0.35420 0.42829 RFO step: Lambda=-8.18783434D-04 EMin= 1.44805874D-03 Quartic linear search produced a step of -0.19352. Iteration 1 RMS(Cart)= 0.02888050 RMS(Int)= 0.00034130 Iteration 2 RMS(Cart)= 0.00048904 RMS(Int)= 0.00004561 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93621 0.00016 0.00213 -0.00465 -0.00252 2.93369 R2 2.79254 -0.00316 -0.00093 -0.00123 -0.00216 2.79038 R3 2.05942 0.00080 0.00032 0.00104 0.00136 2.06078 R4 2.08550 0.00200 -0.00038 0.00349 0.00311 2.08861 R5 2.89086 0.00367 0.00375 0.00244 0.00618 2.89704 R6 2.06386 -0.00011 0.00015 -0.00052 -0.00037 2.06349 R7 2.07299 -0.00014 -0.00030 -0.00018 -0.00048 2.07251 R8 2.87344 0.00256 0.00220 0.00277 0.00497 2.87841 R9 2.87796 0.00230 0.00239 0.00177 0.00416 2.88212 R10 3.60829 -0.00498 -0.01401 0.00392 -0.01009 3.59821 R11 2.06423 0.00046 0.00032 0.00015 0.00048 2.06470 R12 2.07358 -0.00000 -0.00028 0.00001 -0.00028 2.07330 R13 2.06261 0.00054 0.00040 0.00027 0.00067 2.06327 R14 2.06386 0.00045 0.00043 0.00001 0.00044 2.06431 R15 2.06394 0.00074 0.00043 0.00045 0.00088 2.06482 R16 2.07346 -0.00014 -0.00034 -0.00014 -0.00048 2.07298 R17 2.76669 -0.00192 -0.00022 0.00149 0.00127 2.76796 R18 2.77638 -0.00375 -0.00051 -0.00297 -0.00347 2.77290 R19 2.05601 0.00069 0.00014 0.00119 0.00132 2.05734 R20 2.08733 -0.00008 -0.00034 -0.00063 -0.00096 2.08637 R21 2.08351 -0.00122 0.00038 -0.00357 -0.00319 2.08032 R22 2.05757 0.00194 -0.00012 0.00408 0.00396 2.06153 R23 2.09128 0.00063 -0.00152 0.00320 0.00168 2.09296 R24 2.07196 -0.00200 0.00143 -0.00716 -0.00573 2.06624 A1 1.99287 0.00292 -0.00245 0.01259 0.01013 2.00300 A2 1.94567 -0.00028 -0.00213 0.00663 0.00449 1.95016 A3 1.85982 0.00074 0.00010 0.00600 0.00613 1.86594 A4 1.92822 -0.00119 -0.00040 -0.00077 -0.00122 1.92700 A5 1.84364 -0.00223 0.00396 -0.01911 -0.01518 1.82846 A6 1.88645 -0.00015 0.00147 -0.00776 -0.00635 1.88010 A7 1.98950 0.00223 0.00084 0.00188 0.00272 1.99222 A8 1.91855 0.00034 -0.00058 0.00651 0.00593 1.92448 A9 1.89952 -0.00077 0.00062 -0.00312 -0.00250 1.89702 A10 1.90321 -0.00160 -0.00100 -0.00355 -0.00456 1.89864 A11 1.87542 -0.00069 -0.00080 -0.00125 -0.00204 1.87338 A12 1.87379 0.00038 0.00095 -0.00081 0.00013 1.87392 A13 2.00122 0.00045 -0.00181 -0.00079 -0.00249 1.99872 A14 1.92604 -0.00061 -0.00391 0.00271 -0.00114 1.92489 A15 1.85920 0.00010 0.00355 -0.00189 0.00163 1.86084 A16 1.95951 -0.00038 -0.00288 0.00014 -0.00266 1.95684 A17 1.85899 -0.00001 0.00302 -0.00126 0.00174 1.86074 A18 1.84807 0.00052 0.00299 0.00092 0.00386 1.85193 A19 1.93087 -0.00044 -0.00084 -0.00113 -0.00197 1.92891 A20 1.90296 -0.00025 0.00024 -0.00084 -0.00061 1.90235 A21 1.96214 0.00061 0.00036 -0.00035 0.00000 1.96215 A22 1.88494 0.00033 0.00059 0.00119 0.00177 1.88671 A23 1.89030 -0.00018 -0.00080 0.00107 0.00027 1.89057 A24 1.89069 -0.00005 0.00050 0.00016 0.00066 1.89135 A25 1.93446 -0.00016 -0.00076 -0.00036 -0.00111 1.93335 A26 1.94317 0.00063 0.00037 0.00048 0.00085 1.94402 A27 1.90096 0.00007 0.00066 -0.00016 0.00050 1.90147 A28 1.90543 -0.00038 -0.00112 -0.00009 -0.00120 1.90423 A29 1.88683 0.00006 0.00043 0.00045 0.00087 1.88770 A30 1.89163 -0.00024 0.00045 -0.00032 0.00013 1.89176 A31 2.07905 -0.00072 -0.00126 0.00121 0.00000 2.07906 A32 2.09735 0.00434 0.00123 0.00890 0.01019 2.10754 A33 2.10621 -0.00359 0.00013 -0.01022 -0.01004 2.09617 A34 1.99583 0.00029 0.00091 -0.00508 -0.00418 1.99165 A35 1.88968 -0.00144 0.00025 -0.00612 -0.00589 1.88379 A36 1.90877 -0.00129 -0.00259 0.00264 0.00005 1.90882 A37 1.92445 -0.00000 0.00100 -0.00442 -0.00345 1.92099 A38 1.94842 0.00015 -0.00203 0.00073 -0.00130 1.94711 A39 1.78409 0.00246 0.00266 0.01410 0.01676 1.80084 A40 1.97260 -0.00078 0.00134 -0.01258 -0.01121 1.96139 A41 1.86100 -0.00387 0.00777 -0.02705 -0.01943 1.84157 A42 1.96635 0.00145 -0.00927 0.02469 0.01551 1.98185 A43 1.88173 -0.00052 0.00512 -0.02228 -0.01738 1.86435 A44 1.95937 -0.00028 -0.00455 0.00615 0.00179 1.96116 A45 1.81034 0.00410 0.00050 0.03008 0.03050 1.84084 D1 -3.06070 0.00050 -0.01001 0.03023 0.02021 -3.04048 D2 -0.91800 0.00026 -0.01116 0.03189 0.02074 -0.89726 D3 1.12963 0.00047 -0.00998 0.03281 0.02283 1.15246 D4 1.02207 -0.00003 -0.00578 0.01545 0.00966 1.03173 D5 -3.11842 -0.00026 -0.00693 0.01712 0.01018 -3.10823 D6 -1.07078 -0.00005 -0.00576 0.01804 0.01227 -1.05851 D7 -1.03240 -0.00015 -0.00645 0.01760 0.01115 -1.02125 D8 1.11030 -0.00038 -0.00760 0.01926 0.01168 1.12198 D9 -3.12526 -0.00017 -0.00642 0.02018 0.01377 -3.11149 D10 -2.33912 -0.00004 0.03420 -0.01550 0.01867 -2.32045 D11 0.76620 0.00078 0.04291 -0.01922 0.02368 0.78988 D12 -0.12961 0.00093 0.02910 0.00290 0.03196 -0.09765 D13 2.97571 0.00174 0.03781 -0.00083 0.03697 3.01268 D14 1.90640 -0.00108 0.03288 -0.01731 0.01559 1.92199 D15 -1.27147 -0.00027 0.04159 -0.02104 0.02060 -1.25087 D16 -0.95055 -0.00005 -0.00815 0.01428 0.00612 -0.94443 D17 3.09928 0.00063 0.00042 0.01238 0.01281 3.11210 D18 1.10099 0.00026 -0.00303 0.01099 0.00795 1.10893 D19 -3.10160 -0.00085 -0.00722 0.00717 -0.00006 -3.10166 D20 0.94823 -0.00018 0.00135 0.00527 0.00664 0.95487 D21 -1.05006 -0.00054 -0.00211 0.00388 0.00177 -1.04829 D22 1.15582 -0.00010 -0.00740 0.01064 0.00323 1.15905 D23 -1.07753 0.00057 0.00117 0.00874 0.00993 -1.06760 D24 -3.07583 0.00021 -0.00228 0.00735 0.00506 -3.07077 D25 -3.08632 0.00030 -0.00161 0.00238 0.00077 -3.08556 D26 -1.01586 0.00028 -0.00125 0.00263 0.00139 -1.01447 D27 1.08106 0.00043 -0.00024 0.00204 0.00181 1.08287 D28 -0.87001 -0.00049 -0.01088 0.00561 -0.00528 -0.87529 D29 1.20046 -0.00051 -0.01052 0.00587 -0.00466 1.19580 D30 -2.98581 -0.00036 -0.00951 0.00528 -0.00424 -2.99004 D31 1.14520 -0.00007 -0.00703 0.00603 -0.00100 1.14421 D32 -3.06752 -0.00009 -0.00667 0.00629 -0.00038 -3.06790 D33 -0.97059 0.00006 -0.00565 0.00569 0.00004 -0.97055 D34 -3.05760 -0.00006 -0.00556 0.00023 -0.00535 -3.06295 D35 -0.93300 -0.00022 -0.00725 0.00020 -0.00707 -0.94008 D36 1.15189 -0.00008 -0.00604 -0.00000 -0.00606 1.14583 D37 0.96956 0.00014 0.00216 -0.00107 0.00111 0.97067 D38 3.09416 -0.00002 0.00047 -0.00110 -0.00061 3.09354 D39 -1.10413 0.00012 0.00168 -0.00131 0.00039 -1.10374 D40 -1.05226 0.00004 -0.00172 -0.00017 -0.00189 -1.05416 D41 1.07233 -0.00012 -0.00342 -0.00020 -0.00362 1.06871 D42 -3.12596 0.00002 -0.00220 -0.00041 -0.00261 -3.12857 D43 3.08855 0.00066 0.00801 -0.00629 0.00170 3.09025 D44 -1.04176 -0.00023 0.01015 -0.02019 -0.01003 -1.05178 D45 0.88909 0.00129 0.01211 -0.00554 0.00657 0.89566 D46 -0.01658 -0.00033 -0.00074 -0.00295 -0.00371 -0.02029 D47 2.13630 -0.00122 0.00140 -0.01685 -0.01544 2.12087 D48 -2.21604 0.00030 0.00336 -0.00220 0.00116 -2.21488 D49 2.67476 0.00090 0.05909 -0.07453 -0.01558 2.65918 D50 -1.54400 -0.00267 0.07165 -0.12639 -0.05466 -1.59866 D51 0.43072 0.00070 0.07183 -0.09375 -0.02181 0.40891 D52 -0.50368 0.00180 0.06794 -0.07807 -0.01030 -0.51398 D53 1.56075 -0.00178 0.08050 -0.12993 -0.04938 1.51136 D54 -2.74772 0.00160 0.08068 -0.09729 -0.01653 -2.76425 Item Value Threshold Converged? Maximum Force 0.004984 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.121015 0.001800 NO RMS Displacement 0.028972 0.001200 NO Predicted change in Energy=-4.630129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132851 -0.184642 -0.008156 2 6 0 0.000595 -0.030163 1.530808 3 6 0 1.446285 -0.053474 2.040390 4 6 0 2.250020 -1.272279 1.606074 5 1 0 3.248119 -1.250892 2.050039 6 1 0 1.740788 -2.179012 1.955710 7 1 0 2.358113 -1.334957 0.521409 8 6 0 1.477439 0.146056 3.552115 9 1 0 2.506378 0.210377 3.913292 10 1 0 0.938162 1.049815 3.845885 11 1 0 0.998852 -0.714869 4.034936 12 17 0 2.313109 1.466241 1.288969 13 1 0 -0.473501 0.896636 1.860403 14 1 0 -0.529851 -0.859261 2.014574 15 6 0 -1.506047 -0.030046 -0.528535 16 6 0 -2.020671 -1.012669 -1.485131 17 1 0 -3.056926 -0.849470 -1.776334 18 1 0 -1.369203 -0.993051 -2.376284 19 1 0 -1.867847 -2.026680 -1.084742 20 6 0 -2.363627 1.068095 -0.068342 21 1 0 -3.101152 1.360858 -0.816971 22 1 0 -2.926750 0.662465 0.794801 23 1 0 -1.806021 1.923318 0.323070 24 1 0 0.303911 -1.120065 -0.359516 25 1 0 0.436590 0.645101 -0.465131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552443 0.000000 3 C 2.589868 1.533049 0.000000 4 C 3.076811 2.570687 1.523190 0.000000 5 H 4.099270 3.508018 2.163448 1.092595 0.000000 6 H 3.368205 2.797564 2.147513 1.097145 1.772667 7 H 2.794382 2.877372 2.186535 1.091838 1.770843 8 C 3.921470 2.509543 1.525154 2.528959 2.709798 9 H 4.743345 3.465983 2.168219 2.754496 2.481371 10 H 4.186237 2.721207 2.176062 3.482793 3.722125 11 H 4.231841 2.781366 2.148453 2.788458 3.047349 12 Cl 3.223456 2.765038 1.904088 2.757540 2.972589 13 H 2.185570 1.091951 2.149577 3.490908 4.300964 14 H 2.168906 1.096724 2.134261 2.839919 3.798380 15 C 1.476604 2.551639 3.913590 4.495302 5.544511 16 C 2.535932 3.761212 5.036779 5.278423 6.349356 17 H 3.481187 4.577868 5.956501 6.307386 7.386194 18 H 2.791080 4.250749 5.321353 5.388499 6.401444 19 H 2.749973 3.783947 4.964218 4.976589 6.049942 20 C 2.559167 3.058267 4.496676 5.437533 6.430936 21 H 3.442901 4.131324 5.553741 6.437360 7.440042 22 H 3.027903 3.096899 4.602987 5.585727 6.585253 23 H 2.711587 2.922085 4.175451 5.320659 6.213080 24 H 1.090519 2.203000 2.863945 2.770208 3.806761 25 H 1.105243 2.151708 2.790184 3.354812 4.222033 6 7 8 9 10 6 H 0.000000 7 H 1.775032 0.000000 8 C 2.832632 3.486283 0.000000 9 H 3.182363 3.730270 1.092383 0.000000 10 H 3.826525 4.330767 1.092657 1.780028 0.000000 11 H 2.649031 3.817980 1.096974 1.772994 1.775818 12 Cl 3.749662 2.904804 2.750103 2.915754 2.932867 13 H 3.791011 3.845900 2.689131 3.683067 2.440982 14 H 2.626977 3.285752 2.721012 3.737371 3.025447 15 C 4.618600 4.211521 5.058054 5.990591 5.125994 16 C 5.229562 4.827404 6.241255 7.150733 6.436479 17 H 6.222049 5.902370 7.067100 8.027793 7.153835 18 H 5.463033 4.733542 6.674343 7.485128 6.943531 19 H 4.721208 4.573504 6.116548 7.008467 6.453649 20 C 5.611302 5.330788 5.358325 6.348703 5.120871 21 H 6.607785 6.233961 6.444234 7.425860 6.176976 22 H 5.586377 5.656343 5.221718 6.280784 4.939301 23 H 5.663434 5.291097 4.936244 5.866911 4.550140 24 H 2.923397 2.245429 4.275639 4.987767 4.774521 25 H 3.941702 2.930212 4.179794 4.862468 4.358925 11 12 13 14 15 11 H 0.000000 12 Cl 3.744976 0.000000 13 H 3.081130 2.901065 0.000000 14 H 2.537645 3.743913 1.763552 0.000000 15 C 5.250597 4.486440 2.762593 2.847448 0.000000 16 C 6.298995 5.711591 4.151118 3.807100 1.464739 17 H 7.087899 6.602717 4.790493 4.556005 2.152599 18 H 6.840235 5.748184 4.724693 4.472365 2.088128 19 H 6.012480 5.942676 4.377654 3.571955 2.103999 20 C 5.596616 4.885967 2.705926 3.378754 1.467357 21 H 6.682790 5.810362 3.779998 4.422462 2.135924 22 H 5.273127 5.324131 2.684916 3.090084 2.061356 23 H 5.348391 4.255480 2.278833 3.497505 2.151941 24 H 4.467475 3.666518 3.098304 2.529719 2.119589 25 H 4.734581 2.696750 2.509909 3.057131 2.057591 16 17 18 19 20 16 C 0.000000 17 H 1.088695 0.000000 18 H 1.104060 1.796931 0.000000 19 H 1.100857 1.810533 1.727748 0.000000 20 C 2.540569 2.659879 3.250200 3.294921 0.000000 21 H 2.692120 2.409955 3.312400 3.614991 1.090917 22 H 2.970714 2.985570 3.901598 3.447529 1.107546 23 H 3.454806 3.696027 3.997816 4.193834 1.093405 24 H 2.585000 3.657297 2.623509 2.462608 3.462454 25 H 3.134762 4.019658 3.097893 3.582284 2.859647 21 22 23 24 25 21 H 0.000000 22 H 1.765214 0.000000 23 H 1.814778 1.751661 0.000000 24 H 4.237771 3.866139 3.765623 0.000000 25 H 3.626530 3.591627 2.698963 1.773293 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012014 0.313700 -0.403908 2 6 0 -0.018870 0.054907 0.727633 3 6 0 -1.475701 0.296821 0.316098 4 6 0 -1.744812 1.674002 -0.276403 5 1 0 -2.808667 1.796415 -0.493178 6 1 0 -1.455457 2.439803 0.454041 7 1 0 -1.184657 1.847873 -1.197329 8 6 0 -2.412922 -0.022362 1.476199 9 1 0 -3.456746 0.070681 1.167858 10 1 0 -2.242091 -1.030835 1.860515 11 1 0 -2.231225 0.692735 2.287971 12 17 0 -1.873645 -0.970109 -1.048483 13 1 0 0.076351 -0.967359 1.099467 14 1 0 0.200724 0.729321 1.564142 15 6 0 2.404415 -0.042727 -0.065473 16 6 0 3.476987 0.908230 -0.366687 17 1 0 4.463276 0.584986 -0.038046 18 1 0 3.479580 1.083656 -1.456719 19 1 0 3.216415 1.895080 0.045763 20 6 0 2.713079 -1.313702 0.599723 21 1 0 3.717680 -1.670441 0.368179 22 1 0 2.693698 -1.092531 1.684788 23 1 0 1.952261 -2.083675 0.445344 24 1 0 0.960391 1.339493 -0.770397 25 1 0 0.745294 -0.356554 -1.241275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1615878 0.6524939 0.6273669 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 550.8163508149 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.94D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999745 0.022545 0.000232 -0.001021 Ang= 2.59 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= 8864883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1715. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 969 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1715. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-14 for 1522 1507. Error on total polarization charges = 0.00865 SCF Done: E(RB3LYP) = -774.494114213 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 -0.003776565 -0.001027788 -0.000031821 2 6 -0.001753042 -0.000430129 -0.001459956 3 6 0.004488363 0.005898291 -0.002293289 4 6 -0.000118412 -0.001492152 0.000255295 5 1 0.000359328 0.000235464 -0.000056208 6 1 -0.000008626 0.000064943 0.000093995 7 1 0.000258362 -0.000199603 -0.000284740 8 6 -0.001172689 -0.001188610 0.000720009 9 1 0.000278312 0.000203590 0.000061502 10 1 -0.000027720 0.000422977 0.000411738 11 1 -0.000044019 0.000067346 0.000025821 12 17 -0.002073203 -0.003627415 0.001700303 13 1 0.000079165 0.000160681 0.000398706 14 1 0.000259085 -0.000079444 -0.000054253 15 6 0.000545201 -0.001129707 0.005089255 16 6 0.001273970 -0.000212072 -0.000270405 17 1 -0.000235502 0.000001192 -0.000399330 18 1 -0.000159531 0.001177341 -0.000217780 19 1 -0.000576202 0.000746394 0.000742139 20 6 0.004684590 0.001482198 0.000462604 21 1 -0.001222932 -0.000033496 -0.000317527 22 1 -0.001214839 -0.002101867 -0.001268534 23 1 -0.000246354 -0.000070257 -0.001613624 24 1 0.000203210 -0.000095577 -0.000535203 25 1 0.000200049 0.001227701 -0.001158698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005898291 RMS 0.001547816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004507989 RMS 0.000827057 Search for a local minimum. Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -7.22D-04 DEPred=-4.63D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.0091D+00 3.9205D-01 Trust test= 1.56D+00 RLast= 1.31D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00235 0.00237 0.00238 0.00250 Eigenvalues --- 0.00256 0.00282 0.02007 0.03095 0.03345 Eigenvalues --- 0.03619 0.04854 0.05192 0.05301 0.05376 Eigenvalues --- 0.05508 0.05685 0.05698 0.06301 0.06499 Eigenvalues --- 0.07315 0.07374 0.07499 0.08644 0.09756 Eigenvalues --- 0.12411 0.13028 0.14890 0.15095 0.15849 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16027 0.16066 0.16235 0.16354 0.18695 Eigenvalues --- 0.19062 0.20205 0.22737 0.24565 0.25037 Eigenvalues --- 0.26454 0.28246 0.28354 0.28533 0.28542 Eigenvalues --- 0.30421 0.32794 0.34227 0.34474 0.34750 Eigenvalues --- 0.34781 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34831 Eigenvalues --- 0.34870 0.34946 0.35550 0.37125 RFO step: Lambda=-7.01760962D-04 EMin= 1.30330637D-03 Quartic linear search produced a step of 0.76037. Iteration 1 RMS(Cart)= 0.07350248 RMS(Int)= 0.00168915 Iteration 2 RMS(Cart)= 0.00264629 RMS(Int)= 0.00011135 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00011134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93369 -0.00046 -0.00192 -0.00255 -0.00447 2.92923 R2 2.79038 -0.00343 -0.00165 -0.01437 -0.01601 2.77436 R3 2.06078 0.00034 0.00104 0.00094 0.00198 2.06276 R4 2.08861 0.00150 0.00237 0.00402 0.00639 2.09500 R5 2.89704 0.00205 0.00470 0.00633 0.01103 2.90807 R6 2.06349 0.00022 -0.00028 0.00141 0.00113 2.06462 R7 2.07251 -0.00009 -0.00037 -0.00055 -0.00092 2.07159 R8 2.87841 0.00138 0.00378 0.00444 0.00822 2.88663 R9 2.88212 0.00111 0.00316 0.00423 0.00739 2.88951 R10 3.59821 -0.00451 -0.00767 -0.02863 -0.03630 3.56190 R11 2.06470 0.00031 0.00036 0.00092 0.00129 2.06599 R12 2.07330 -0.00001 -0.00021 -0.00041 -0.00062 2.07268 R13 2.06327 0.00032 0.00051 0.00126 0.00177 2.06504 R14 2.06431 0.00030 0.00034 0.00100 0.00134 2.06565 R15 2.06482 0.00047 0.00067 0.00136 0.00203 2.06686 R16 2.07298 -0.00003 -0.00037 -0.00023 -0.00059 2.07239 R17 2.76796 -0.00116 0.00096 -0.00267 -0.00171 2.76625 R18 2.77290 -0.00256 -0.00264 -0.00795 -0.01060 2.76231 R19 2.05734 0.00034 0.00101 0.00071 0.00172 2.05905 R20 2.08637 0.00009 -0.00073 -0.00012 -0.00085 2.08552 R21 2.08032 -0.00049 -0.00243 -0.00041 -0.00284 2.07748 R22 2.06153 0.00104 0.00301 0.00240 0.00541 2.06694 R23 2.09296 0.00039 0.00128 0.00011 0.00139 2.09435 R24 2.06624 -0.00075 -0.00435 -0.00056 -0.00492 2.06132 A1 2.00300 0.00045 0.00770 -0.00463 0.00304 2.00604 A2 1.95016 0.00011 0.00341 0.00052 0.00388 1.95403 A3 1.86594 0.00041 0.00466 -0.00031 0.00439 1.87033 A4 1.92700 -0.00012 -0.00092 0.00423 0.00322 1.93022 A5 1.82846 -0.00086 -0.01154 -0.00395 -0.01550 1.81297 A6 1.88010 -0.00007 -0.00482 0.00424 -0.00064 1.87947 A7 1.99222 0.00140 0.00207 0.00195 0.00402 1.99624 A8 1.92448 -0.00017 0.00451 -0.00217 0.00235 1.92683 A9 1.89702 -0.00037 -0.00190 0.00161 -0.00028 1.89674 A10 1.89864 -0.00072 -0.00347 -0.00140 -0.00489 1.89376 A11 1.87338 -0.00046 -0.00155 -0.00124 -0.00280 1.87058 A12 1.87392 0.00025 0.00010 0.00129 0.00137 1.87529 A13 1.99872 0.00056 -0.00190 -0.00292 -0.00496 1.99377 A14 1.92489 -0.00079 -0.00087 -0.01016 -0.01112 1.91377 A15 1.86084 0.00008 0.00124 0.00467 0.00597 1.86681 A16 1.95684 -0.00020 -0.00202 -0.00381 -0.00597 1.95088 A17 1.86074 -0.00005 0.00133 0.00623 0.00758 1.86832 A18 1.85193 0.00046 0.00294 0.00823 0.01121 1.86314 A19 1.92891 -0.00022 -0.00149 -0.00187 -0.00336 1.92554 A20 1.90235 -0.00013 -0.00046 0.00015 -0.00031 1.90204 A21 1.96215 0.00045 0.00000 0.00162 0.00163 1.96377 A22 1.88671 0.00016 0.00135 0.00125 0.00260 1.88931 A23 1.89057 -0.00020 0.00021 -0.00177 -0.00157 1.88901 A24 1.89135 -0.00006 0.00050 0.00067 0.00117 1.89252 A25 1.93335 -0.00015 -0.00085 -0.00217 -0.00302 1.93033 A26 1.94402 0.00042 0.00065 0.00218 0.00282 1.94684 A27 1.90147 0.00005 0.00038 0.00155 0.00193 1.90339 A28 1.90423 -0.00025 -0.00091 -0.00297 -0.00389 1.90034 A29 1.88770 0.00007 0.00066 0.00113 0.00179 1.88949 A30 1.89176 -0.00015 0.00010 0.00034 0.00043 1.89219 A31 2.07906 -0.00034 0.00000 -0.00103 -0.00143 2.07763 A32 2.10754 0.00141 0.00775 0.00234 0.00968 2.11722 A33 2.09617 -0.00105 -0.00763 0.00000 -0.00802 2.08814 A34 1.99165 0.00043 -0.00318 0.00266 -0.00056 1.99109 A35 1.88379 -0.00085 -0.00448 -0.00587 -0.01039 1.87340 A36 1.90882 -0.00078 0.00004 -0.00243 -0.00239 1.90643 A37 1.92099 -0.00013 -0.00263 -0.00183 -0.00454 1.91645 A38 1.94711 0.00007 -0.00099 -0.00159 -0.00259 1.94452 A39 1.80084 0.00131 0.01274 0.00952 0.02228 1.82312 A40 1.96139 0.00008 -0.00853 0.00192 -0.00683 1.95456 A41 1.84157 -0.00209 -0.01477 -0.00136 -0.01640 1.82517 A42 1.98185 0.00050 0.01179 -0.00549 0.00631 1.98816 A43 1.86435 -0.00047 -0.01322 -0.00410 -0.01788 1.84647 A44 1.96116 -0.00025 0.00136 -0.00440 -0.00304 1.95812 A45 1.84084 0.00217 0.02319 0.01467 0.03786 1.87870 D1 -3.04048 0.00038 0.01537 -0.01182 0.00356 -3.03693 D2 -0.89726 0.00033 0.01577 -0.01391 0.00187 -0.89539 D3 1.15246 0.00031 0.01736 -0.01265 0.00472 1.15718 D4 1.03173 0.00007 0.00734 -0.01425 -0.00692 1.02481 D5 -3.10823 0.00002 0.00774 -0.01634 -0.00861 -3.11684 D6 -1.05851 0.00000 0.00933 -0.01507 -0.00576 -1.06427 D7 -1.02125 -0.00016 0.00848 -0.01948 -0.01101 -1.03225 D8 1.12198 -0.00021 0.00888 -0.02158 -0.01269 1.10929 D9 -3.11149 -0.00023 0.01047 -0.02031 -0.00984 -3.12133 D10 -2.32045 -0.00039 0.01419 -0.12622 -0.11218 -2.43263 D11 0.78988 0.00034 0.01801 -0.07787 -0.05975 0.73013 D12 -0.09765 0.00003 0.02430 -0.12564 -0.10150 -0.19915 D13 3.01268 0.00076 0.02811 -0.07729 -0.04907 2.96361 D14 1.92199 -0.00057 0.01186 -0.12082 -0.10906 1.81293 D15 -1.25087 0.00016 0.01567 -0.07247 -0.05663 -1.30750 D16 -0.94443 -0.00028 0.00465 -0.04874 -0.04407 -0.98850 D17 3.11210 0.00022 0.00974 -0.03239 -0.02268 3.08942 D18 1.10893 0.00003 0.00604 -0.03956 -0.03352 1.07542 D19 -3.10166 -0.00051 -0.00004 -0.04621 -0.04622 3.13530 D20 0.95487 -0.00000 0.00505 -0.02987 -0.02484 0.93004 D21 -1.04829 -0.00020 0.00135 -0.03703 -0.03567 -1.08396 D22 1.15905 -0.00019 0.00246 -0.04635 -0.04388 1.11517 D23 -1.06760 0.00032 0.00755 -0.03001 -0.02249 -1.09009 D24 -3.07077 0.00012 0.00385 -0.03717 -0.03333 -3.10409 D25 -3.08556 0.00031 0.00058 -0.01538 -0.01480 -3.10036 D26 -1.01447 0.00029 0.00105 -0.01487 -0.01382 -1.02830 D27 1.08287 0.00041 0.00138 -0.01290 -0.01153 1.07134 D28 -0.87529 -0.00050 -0.00401 -0.03525 -0.03926 -0.91455 D29 1.19580 -0.00052 -0.00354 -0.03475 -0.03829 1.15751 D30 -2.99004 -0.00039 -0.00322 -0.03278 -0.03599 -3.02604 D31 1.14421 -0.00008 -0.00076 -0.02367 -0.02443 1.11977 D32 -3.06790 -0.00010 -0.00029 -0.02317 -0.02346 -3.09135 D33 -0.97055 0.00003 0.00003 -0.02120 -0.02116 -0.99171 D34 -3.06295 0.00004 -0.00407 -0.00154 -0.00557 -3.06852 D35 -0.94008 -0.00010 -0.00538 -0.00534 -0.01069 -0.95076 D36 1.14583 0.00001 -0.00461 -0.00258 -0.00716 1.13867 D37 0.97067 0.00010 0.00084 0.01378 0.01460 0.98527 D38 3.09354 -0.00003 -0.00047 0.00998 0.00948 3.10303 D39 -1.10374 0.00007 0.00030 0.01274 0.01302 -1.09072 D40 -1.05416 -0.00001 -0.00144 0.00342 0.00197 -1.05219 D41 1.06871 -0.00014 -0.00275 -0.00038 -0.00314 1.06557 D42 -3.12857 -0.00004 -0.00198 0.00238 0.00039 -3.12818 D43 3.09025 0.00052 0.00129 0.02163 0.02273 3.11299 D44 -1.05178 0.00000 -0.00762 0.01673 0.00898 -1.04280 D45 0.89566 0.00073 0.00500 0.02369 0.02852 0.92417 D46 -0.02029 -0.00026 -0.00282 -0.02644 -0.02913 -0.04942 D47 2.12087 -0.00077 -0.01174 -0.03134 -0.04288 2.07798 D48 -2.21488 -0.00005 0.00088 -0.02439 -0.02335 -2.23823 D49 2.65918 0.00017 -0.01185 0.03069 0.01858 2.67776 D50 -1.59866 -0.00160 -0.04156 0.02596 -0.01539 -1.61405 D51 0.40891 0.00000 -0.01658 0.03999 0.02340 0.43231 D52 -0.51398 0.00092 -0.00783 0.07950 0.07145 -0.44253 D53 1.51136 -0.00084 -0.03755 0.07477 0.03748 1.54884 D54 -2.76425 0.00076 -0.01257 0.08880 0.07626 -2.68799 Item Value Threshold Converged? Maximum Force 0.004508 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.300892 0.001800 NO RMS Displacement 0.073598 0.001200 NO Predicted change in Energy=-4.205471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146272 -0.203355 -0.001907 2 6 0 0.008941 -0.028355 1.530421 3 6 0 1.464940 -0.051738 2.028100 4 6 0 2.236553 -1.314723 1.650133 5 1 0 3.245721 -1.282963 2.069445 6 1 0 1.718759 -2.187206 2.066872 7 1 0 2.319725 -1.446338 0.568507 8 6 0 1.497286 0.203031 3.535443 9 1 0 2.528394 0.263372 3.893253 10 1 0 0.976919 1.128629 3.797625 11 1 0 1.003180 -0.629863 4.050040 12 17 0 2.348096 1.400136 1.212707 13 1 0 -0.453744 0.906383 1.855768 14 1 0 -0.518006 -0.848098 2.032505 15 6 0 -1.515568 -0.045556 -0.507413 16 6 0 -1.997626 -0.954210 -1.548939 17 1 0 -3.032453 -0.783148 -1.844075 18 1 0 -1.334721 -0.833826 -2.423023 19 1 0 -1.839040 -1.992772 -1.225176 20 6 0 -2.391497 1.013746 -0.010080 21 1 0 -3.144565 1.302938 -0.748734 22 1 0 -2.951168 0.544449 0.823477 23 1 0 -1.858144 1.875391 0.393599 24 1 0 0.286113 -1.142757 -0.351313 25 1 0 0.412093 0.624267 -0.483903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550080 0.000000 3 C 2.596136 1.538884 0.000000 4 C 3.105194 2.575137 1.527540 0.000000 5 H 4.118454 3.513023 2.165365 1.093275 0.000000 6 H 3.419628 2.805690 2.150850 1.096818 1.774619 7 H 2.819844 2.876748 2.192255 1.092774 1.771150 8 C 3.921643 2.507753 1.529064 2.530709 2.722931 9 H 4.748047 3.466371 2.170029 2.758105 2.496395 10 H 4.179974 2.723198 2.182349 3.488319 3.734949 11 H 4.233371 2.774672 2.153066 2.783845 3.062398 12 Cl 3.204426 2.759199 1.884879 2.752135 2.956138 13 H 2.185639 1.092549 2.151521 3.494753 4.304060 14 H 2.166267 1.096239 2.136887 2.819848 3.788946 15 C 1.468131 2.545032 3.913092 4.510454 5.553489 16 C 2.526777 3.790248 5.059548 5.319051 6.379143 17 H 3.472720 4.605108 5.979569 6.344643 7.414912 18 H 2.769785 4.252521 5.316226 5.438369 6.431519 19 H 2.750248 3.855812 5.026699 5.033648 6.100258 20 C 2.553906 3.036646 4.490160 5.440305 6.432536 21 H 3.437503 4.112358 5.549188 6.446948 7.447467 22 H 3.017932 3.096792 4.616120 5.572462 6.579765 23 H 2.721786 2.898727 4.174722 5.340623 6.231621 24 H 1.091566 2.204459 2.870812 2.799924 3.826095 25 H 1.108625 2.155446 2.806354 3.412103 4.264570 6 7 8 9 10 6 H 0.000000 7 H 1.776273 0.000000 8 C 2.814069 3.492783 0.000000 9 H 3.161726 3.744408 1.093093 0.000000 10 H 3.813213 4.342901 1.093733 1.779014 0.000000 11 H 2.621130 3.810642 1.096660 1.774466 1.776710 12 Cl 3.740948 2.918599 2.748098 2.917202 2.938646 13 H 3.786110 3.858040 2.668807 3.668509 2.422189 14 H 2.607203 3.248677 2.724903 3.738757 3.042680 15 C 4.655586 4.222472 5.048145 5.984557 5.111218 16 C 5.329718 4.833766 6.277305 7.182258 6.463117 17 H 6.311966 5.908146 7.101430 8.058236 7.180442 18 H 5.595939 4.762289 6.678223 7.484841 6.920359 19 H 4.851116 4.561932 6.214187 7.096689 6.549909 20 C 5.608390 5.346251 5.324531 6.324903 5.085080 21 H 6.615184 6.257164 6.411766 7.403459 6.138924 22 H 5.551234 5.640085 5.221118 6.287141 4.961521 23 H 5.665578 5.340325 4.891512 5.838485 4.492508 24 H 2.998495 2.252512 4.287769 5.002136 4.780177 25 H 4.014749 3.005667 4.184522 4.875292 4.347975 11 12 13 14 15 11 H 0.000000 12 Cl 3.739005 0.000000 13 H 3.049182 2.916784 0.000000 14 H 2.536155 3.733787 1.764531 0.000000 15 C 5.239836 4.469534 2.760124 2.844361 0.000000 16 C 6.360708 5.661708 4.175813 3.876504 1.463834 17 H 7.144959 6.562085 4.815922 4.621098 2.152127 18 H 6.885342 5.636689 4.702393 4.529786 2.079336 19 H 6.145213 5.914999 4.451557 3.697012 2.100350 20 C 5.541648 4.910015 2.692175 3.338950 1.461750 21 H 6.630818 5.833183 3.765794 4.388742 2.128450 22 H 5.237041 5.381998 2.726490 3.053067 2.044583 23 H 5.275703 4.311527 2.247055 3.449548 2.149236 24 H 4.488781 3.628256 3.101221 2.532987 2.115247 25 H 4.741188 2.688599 2.510642 3.060270 2.040856 16 17 18 19 20 16 C 0.000000 17 H 1.089603 0.000000 18 H 1.103611 1.794448 0.000000 19 H 1.099356 1.808442 1.741359 0.000000 20 C 2.529046 2.646354 3.217544 3.289501 0.000000 21 H 2.655280 2.358833 3.262597 3.576743 1.093779 22 H 2.963710 2.980764 3.879730 3.445475 1.108282 23 H 3.435047 3.667972 3.942992 4.193266 1.090804 24 H 2.585599 3.656575 2.648494 2.449988 3.454930 25 H 3.071260 3.961791 2.989579 3.530719 2.869899 21 22 23 24 25 21 H 0.000000 22 H 1.756290 0.000000 23 H 1.813148 1.775078 0.000000 24 H 4.231892 3.834943 3.776499 0.000000 25 H 3.630502 3.609313 2.736658 1.776464 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013770 0.362972 -0.340334 2 6 0 -0.026043 -0.046405 0.733885 3 6 0 -1.487671 0.233734 0.342313 4 6 0 -1.773425 1.691874 -0.012018 5 1 0 -2.834440 1.826727 -0.238540 6 1 0 -1.522965 2.323811 0.848758 7 1 0 -1.193822 2.034708 -0.872645 8 6 0 -2.421110 -0.276574 1.440637 9 1 0 -3.466257 -0.152496 1.145465 10 1 0 -2.239307 -1.331684 1.664115 11 1 0 -2.250692 0.305424 2.354365 12 17 0 -1.850226 -0.790454 -1.197934 13 1 0 0.071455 -1.107947 0.973233 14 1 0 0.176966 0.517471 1.651801 15 6 0 2.398152 -0.023154 -0.040665 16 6 0 3.478839 0.917983 -0.339305 17 1 0 4.469426 0.560911 -0.059175 18 1 0 3.447503 1.121465 -1.423542 19 1 0 3.254469 1.887236 0.128444 20 6 0 2.716092 -1.333830 0.523034 21 1 0 3.729598 -1.655128 0.266278 22 1 0 2.719459 -1.172471 1.619502 23 1 0 1.972648 -2.101441 0.304134 24 1 0 0.955192 1.426095 -0.580862 25 1 0 0.772983 -0.204560 -1.261734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1706188 0.6480748 0.6322050 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.3621257446 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.87D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997846 -0.065555 0.001321 -0.002104 Ang= -7.52 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= 8782563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 815. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1227 254. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1457 732. Error on total polarization charges = 0.00866 SCF Done: E(RB3LYP) = -774.494369069 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.001074989 -0.001462022 0.004538079 2 6 0.001480075 -0.000298952 -0.001104166 3 6 0.000449958 0.001772281 -0.000526222 4 6 -0.000334410 0.000236543 0.000274611 5 1 -0.000047702 -0.000068387 -0.000087162 6 1 0.000071648 0.000042354 0.000014879 7 1 0.000070701 0.000070451 0.000106952 8 6 0.000378867 -0.000261269 -0.000272279 9 1 0.000000170 -0.000063004 0.000220999 10 1 0.000138490 -0.000080675 -0.000164179 11 1 0.000062062 0.000089743 -0.000123799 12 17 -0.000796131 -0.001289899 0.000964253 13 1 0.000066769 -0.000157081 0.000005756 14 1 -0.000100395 -0.000190016 0.000133359 15 6 0.000621390 0.001829677 -0.002674468 16 6 -0.000783355 -0.002046567 0.001021957 17 1 0.000235370 0.000025397 -0.000081492 18 1 0.000123174 -0.000032044 -0.000184761 19 1 -0.000056215 -0.000275485 -0.000755843 20 6 -0.001309023 0.000670246 -0.002155850 21 1 0.000612935 0.000201072 0.000517890 22 1 -0.000119883 0.000459509 0.000703387 23 1 -0.000166553 -0.000037168 0.001391796 24 1 0.000561580 0.000752196 -0.000898042 25 1 -0.000084533 0.000113100 -0.000865653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538079 RMS 0.000932144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003071117 RMS 0.000550144 Search for a local minimum. Step number 11 out of a maximum of 133 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 9 10 11 DE= -2.55D-04 DEPred=-4.21D-04 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.0091D+00 8.8344D-01 Trust test= 6.06D-01 RLast= 2.94D-01 DXMaxT set to 8.83D-01 ITU= 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00131 0.00236 0.00237 0.00238 0.00249 Eigenvalues --- 0.00255 0.00323 0.02004 0.03103 0.03314 Eigenvalues --- 0.03410 0.04847 0.05304 0.05328 0.05397 Eigenvalues --- 0.05466 0.05683 0.05693 0.06365 0.06750 Eigenvalues --- 0.07278 0.07380 0.07614 0.08685 0.09817 Eigenvalues --- 0.12387 0.12978 0.14707 0.15073 0.15749 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16037 0.16066 0.16224 0.16640 0.18505 Eigenvalues --- 0.18840 0.19224 0.22734 0.24532 0.25137 Eigenvalues --- 0.26596 0.28353 0.28450 0.28534 0.28581 Eigenvalues --- 0.30457 0.32782 0.34222 0.34481 0.34754 Eigenvalues --- 0.34787 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34824 0.34848 Eigenvalues --- 0.34876 0.34969 0.35608 0.39963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-6.63771433D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.23065 0.76935 Iteration 1 RMS(Cart)= 0.07990615 RMS(Int)= 0.00405818 Iteration 2 RMS(Cart)= 0.00487958 RMS(Int)= 0.00008110 Iteration 3 RMS(Cart)= 0.00002469 RMS(Int)= 0.00007922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92923 -0.00044 0.00344 -0.00993 -0.00649 2.92273 R2 2.77436 0.00164 0.01232 -0.01119 0.00113 2.77549 R3 2.06276 -0.00014 -0.00152 0.00166 0.00013 2.06289 R4 2.09500 0.00042 -0.00492 0.00961 0.00470 2.09969 R5 2.90807 0.00013 -0.00848 0.01136 0.00287 2.91094 R6 2.06462 -0.00016 -0.00087 0.00052 -0.00035 2.06427 R7 2.07159 0.00025 0.00071 -0.00035 0.00036 2.07195 R8 2.88663 -0.00043 -0.00632 0.00776 0.00143 2.88807 R9 2.88951 -0.00038 -0.00568 0.00551 -0.00018 2.88933 R10 3.56190 -0.00178 0.02793 -0.03327 -0.00534 3.55656 R11 2.06599 -0.00008 -0.00099 0.00090 -0.00009 2.06590 R12 2.07268 -0.00006 0.00048 -0.00074 -0.00026 2.07242 R13 2.06504 -0.00011 -0.00136 0.00111 -0.00026 2.06479 R14 2.06565 0.00007 -0.00103 0.00119 0.00016 2.06581 R15 2.06686 -0.00017 -0.00156 0.00150 -0.00007 2.06679 R16 2.07239 -0.00016 0.00046 -0.00087 -0.00041 2.07198 R17 2.76625 0.00160 0.00132 0.00588 0.00719 2.77344 R18 2.76231 0.00168 0.00815 -0.00582 0.00233 2.76464 R19 2.05905 -0.00020 -0.00132 0.00181 0.00048 2.05954 R20 2.08552 0.00022 0.00065 -0.00064 0.00002 2.08554 R21 2.07748 0.00003 0.00218 -0.00505 -0.00286 2.07462 R22 2.06694 -0.00072 -0.00416 0.00610 0.00194 2.06888 R23 2.09435 0.00040 -0.00107 0.00472 0.00365 2.09800 R24 2.06132 0.00040 0.00378 -0.00867 -0.00489 2.05643 A1 2.00604 0.00307 -0.00234 0.02322 0.02076 2.02681 A2 1.95403 -0.00063 -0.00299 0.01051 0.00737 1.96140 A3 1.87033 0.00002 -0.00338 0.00841 0.00522 1.87555 A4 1.93022 -0.00095 -0.00247 0.00265 -0.00014 1.93008 A5 1.81297 -0.00157 0.01192 -0.03734 -0.02544 1.78753 A6 1.87947 -0.00015 0.00049 -0.01355 -0.01314 1.86632 A7 1.99624 0.00039 -0.00309 0.00706 0.00396 2.00020 A8 1.92683 0.00001 -0.00181 0.00586 0.00404 1.93088 A9 1.89674 -0.00019 0.00021 -0.00339 -0.00318 1.89357 A10 1.89376 -0.00023 0.00376 -0.00671 -0.00296 1.89080 A11 1.87058 -0.00005 0.00215 -0.00287 -0.00072 1.86986 A12 1.87529 0.00005 -0.00106 -0.00058 -0.00163 1.87366 A13 1.99377 -0.00024 0.00381 -0.00510 -0.00119 1.99258 A14 1.91377 0.00052 0.00856 -0.00655 0.00207 1.91584 A15 1.86681 0.00003 -0.00459 0.00604 0.00140 1.86821 A16 1.95088 -0.00035 0.00459 -0.00790 -0.00321 1.94767 A17 1.86832 0.00020 -0.00583 0.00676 0.00091 1.86923 A18 1.86314 -0.00016 -0.00863 0.00894 0.00028 1.86342 A19 1.92554 0.00011 0.00259 -0.00299 -0.00040 1.92515 A20 1.90204 0.00003 0.00024 -0.00026 -0.00001 1.90203 A21 1.96377 -0.00004 -0.00125 0.00095 -0.00030 1.96347 A22 1.88931 -0.00006 -0.00200 0.00248 0.00048 1.88979 A23 1.88901 -0.00008 0.00121 -0.00154 -0.00033 1.88868 A24 1.89252 0.00004 -0.00090 0.00151 0.00062 1.89313 A25 1.93033 0.00033 0.00232 -0.00114 0.00118 1.93151 A26 1.94684 -0.00020 -0.00217 0.00128 -0.00089 1.94596 A27 1.90339 -0.00011 -0.00148 0.00083 -0.00065 1.90274 A28 1.90034 -0.00004 0.00299 -0.00313 -0.00014 1.90020 A29 1.88949 -0.00010 -0.00138 0.00161 0.00023 1.88973 A30 1.89219 0.00012 -0.00033 0.00060 0.00028 1.89247 A31 2.07763 -0.00059 0.00110 -0.00149 -0.00011 2.07752 A32 2.11722 0.00006 -0.00745 0.01299 0.00582 2.12304 A33 2.08814 0.00053 0.00617 -0.01198 -0.00553 2.08261 A34 1.99109 -0.00014 0.00043 -0.00571 -0.00529 1.98580 A35 1.87340 -0.00016 0.00799 -0.01517 -0.00721 1.86620 A36 1.90643 0.00118 0.00184 0.00788 0.00973 1.91615 A37 1.91645 -0.00011 0.00349 -0.01012 -0.00667 1.90978 A38 1.94452 -0.00033 0.00199 -0.00111 0.00089 1.94542 A39 1.82312 -0.00047 -0.01714 0.02649 0.00934 1.83246 A40 1.95456 0.00040 0.00526 -0.01198 -0.00682 1.94774 A41 1.82517 0.00055 0.01262 -0.03356 -0.02096 1.80421 A42 1.98816 0.00031 -0.00485 0.02538 0.02051 2.00867 A43 1.84647 -0.00009 0.01376 -0.03236 -0.01871 1.82775 A44 1.95812 -0.00011 0.00234 0.00302 0.00527 1.96339 A45 1.87870 -0.00113 -0.02913 0.04513 0.01607 1.89477 D1 -3.03693 0.00042 -0.00274 0.05576 0.05306 -2.98387 D2 -0.89539 0.00041 -0.00144 0.05663 0.05524 -0.84015 D3 1.15718 0.00036 -0.00363 0.05728 0.05368 1.21086 D4 1.02481 -0.00033 0.00533 0.02271 0.02796 1.05277 D5 -3.11684 -0.00034 0.00662 0.02358 0.03013 -3.08671 D6 -1.06427 -0.00039 0.00443 0.02422 0.02858 -1.03569 D7 -1.03225 0.00019 0.00847 0.02807 0.03656 -0.99569 D8 1.10929 0.00019 0.00976 0.02894 0.03874 1.14802 D9 -3.12133 0.00014 0.00757 0.02958 0.03719 -3.08414 D10 -2.43263 0.00029 0.08631 -0.02551 0.06083 -2.37180 D11 0.73013 0.00010 0.04597 0.00077 0.04654 0.77667 D12 -0.19915 0.00115 0.07809 0.01089 0.08904 -0.11011 D13 2.96361 0.00096 0.03775 0.03717 0.07475 3.03836 D14 1.81293 -0.00029 0.08391 -0.02351 0.06066 1.87358 D15 -1.30750 -0.00048 0.04357 0.00277 0.04636 -1.26114 D16 -0.98850 -0.00000 0.03390 -0.00958 0.02430 -0.96420 D17 3.08942 0.00022 0.01745 0.01036 0.02783 3.11725 D18 1.07542 0.00013 0.02579 -0.00010 0.02568 1.10110 D19 3.13530 -0.00012 0.03556 -0.01705 0.01850 -3.12938 D20 0.93004 0.00011 0.01911 0.00290 0.02203 0.95206 D21 -1.08396 0.00002 0.02745 -0.00756 0.01988 -1.06408 D22 1.11517 -0.00003 0.03376 -0.01149 0.02226 1.13743 D23 -1.09009 0.00019 0.01730 0.00846 0.02578 -1.06431 D24 -3.10409 0.00010 0.02564 -0.00200 0.02364 -3.08046 D25 -3.10036 -0.00008 0.01139 -0.01227 -0.00088 -3.10124 D26 -1.02830 -0.00007 0.01064 -0.01118 -0.00054 -1.02884 D27 1.07134 -0.00003 0.00887 -0.00884 0.00003 1.07137 D28 -0.91455 0.00014 0.03021 -0.03189 -0.00169 -0.91624 D29 1.15751 0.00015 0.02946 -0.03080 -0.00135 1.15616 D30 -3.02604 0.00019 0.02769 -0.02847 -0.00078 -3.02681 D31 1.11977 -0.00011 0.01880 -0.02134 -0.00254 1.11723 D32 -3.09135 -0.00011 0.01805 -0.02025 -0.00220 -3.09355 D33 -0.99171 -0.00006 0.01628 -0.01791 -0.00163 -0.99334 D34 -3.06852 -0.00017 0.00429 -0.01685 -0.01259 -3.08111 D35 -0.95076 -0.00014 0.00822 -0.02075 -0.01256 -0.96332 D36 1.13867 -0.00018 0.00551 -0.01866 -0.01318 1.12549 D37 0.98527 -0.00000 -0.01123 0.00101 -0.01020 0.97507 D38 3.10303 0.00003 -0.00730 -0.00289 -0.01017 3.09286 D39 -1.09072 -0.00001 -0.01001 -0.00080 -0.01080 -1.10152 D40 -1.05219 0.00004 -0.00152 -0.00824 -0.00974 -1.06193 D41 1.06557 0.00007 0.00242 -0.01213 -0.00971 1.05586 D42 -3.12818 0.00003 -0.00030 -0.01004 -0.01034 -3.13852 D43 3.11299 0.00012 -0.01749 0.00278 -0.01459 3.09839 D44 -1.04280 -0.00022 -0.00691 -0.02472 -0.03148 -1.07427 D45 0.92417 -0.00028 -0.02194 0.00223 -0.01957 0.90461 D46 -0.04942 0.00031 0.02241 -0.02275 -0.00050 -0.04992 D47 2.07798 -0.00004 0.03299 -0.05025 -0.01738 2.06060 D48 -2.23823 -0.00009 0.01796 -0.02330 -0.00547 -2.24370 D49 2.67776 -0.00022 -0.01429 -0.12901 -0.14331 2.53445 D50 -1.61405 0.00017 0.01184 -0.19135 -0.17942 -1.79347 D51 0.43231 -0.00069 -0.01800 -0.14469 -0.16273 0.26957 D52 -0.44253 -0.00040 -0.05497 -0.10271 -0.15771 -0.60024 D53 1.54884 -0.00001 -0.02883 -0.16505 -0.19382 1.35502 D54 -2.68799 -0.00087 -0.05867 -0.11839 -0.17713 -2.86512 Item Value Threshold Converged? Maximum Force 0.003071 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.352950 0.001800 NO RMS Displacement 0.080588 0.001200 NO Predicted change in Energy=-4.047169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161260 -0.228320 0.022036 2 6 0 0.005032 -0.055762 1.550000 3 6 0 1.465798 -0.042816 2.038714 4 6 0 2.276144 -1.269471 1.621160 5 1 0 3.286920 -1.214903 2.034077 6 1 0 1.790777 -2.169427 2.017650 7 1 0 2.355465 -1.368577 0.535920 8 6 0 1.502760 0.167276 3.552730 9 1 0 2.534345 0.240175 3.907072 10 1 0 0.963482 1.072792 3.844955 11 1 0 1.030282 -0.691413 4.044263 12 17 0 2.293968 1.458144 1.261940 13 1 0 -0.478707 0.863320 1.888451 14 1 0 -0.495834 -0.892567 2.051047 15 6 0 -1.518777 -0.040341 -0.506139 16 6 0 -2.035418 -0.991387 -1.497382 17 1 0 -3.064480 -0.796399 -1.798720 18 1 0 -1.375905 -0.925725 -2.379827 19 1 0 -1.912871 -2.017558 -1.126969 20 6 0 -2.362538 1.074322 -0.074954 21 1 0 -2.992841 1.441848 -0.891189 22 1 0 -3.070543 0.600138 0.636704 23 1 0 -1.838817 1.876985 0.440472 24 1 0 0.264628 -1.166333 -0.339103 25 1 0 0.402308 0.593431 -0.469575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546643 0.000000 3 C 2.597830 1.540405 0.000000 4 C 3.095502 2.576064 1.528298 0.000000 5 H 4.112372 3.514076 2.165709 1.093228 0.000000 6 H 3.400120 2.806271 2.151402 1.096680 1.774777 7 H 2.810368 2.876869 2.192610 1.092639 1.770791 8 C 3.923169 2.510749 1.528970 2.528503 2.720285 9 H 4.751766 3.469985 2.170861 2.751562 2.488319 10 H 4.191974 2.731132 2.181607 3.486337 3.729771 11 H 4.220491 2.770657 2.152343 2.785274 3.067133 12 Cl 3.226401 2.759369 1.882053 2.751225 2.954205 13 H 2.185396 1.092366 2.150526 3.494202 4.303506 14 H 2.161030 1.096429 2.137810 2.830323 3.796501 15 C 1.468726 2.559285 3.922240 4.520795 5.561207 16 C 2.530488 3.784887 5.065795 5.328434 6.391279 17 H 3.473694 4.602649 5.984748 6.359375 7.430059 18 H 2.780410 4.255275 5.327130 5.428031 6.427139 19 H 2.754946 3.833166 5.033544 5.065541 6.137940 20 C 2.559670 3.085929 4.513508 5.466951 6.450190 21 H 3.411934 4.146020 5.537872 6.436253 7.419630 22 H 3.086760 3.274672 4.791390 5.749057 6.757542 23 H 2.724261 2.892463 4.142523 5.312920 6.194557 24 H 1.091636 2.206687 2.891213 2.810599 3.842993 25 H 1.111110 2.158232 2.797738 3.369398 4.226031 6 7 8 9 10 6 H 0.000000 7 H 1.776445 0.000000 8 C 2.810624 3.491001 0.000000 9 H 3.151031 3.739619 1.093179 0.000000 10 H 3.812538 4.341383 1.093698 1.778966 0.000000 11 H 2.621076 3.810923 1.096443 1.774509 1.776684 12 Cl 3.739461 2.919115 2.745918 2.921978 2.930982 13 H 3.790093 3.852692 2.679648 3.679895 2.439610 14 H 2.619175 3.263756 2.715271 3.729601 3.034855 15 C 4.675004 4.226091 5.064307 5.998576 5.131539 16 C 5.327569 4.853498 6.274140 7.183843 6.464890 17 H 6.326405 5.929059 7.101153 8.060856 7.181185 18 H 5.559898 4.756135 6.684055 7.494964 6.943681 19 H 4.860936 4.626561 6.191900 7.086372 6.522553 20 C 5.670179 5.347941 5.378044 6.366460 5.140827 21 H 6.662255 6.208019 6.448517 7.417352 6.182213 22 H 5.762806 5.773003 5.441110 6.499204 5.175871 23 H 5.659938 5.304223 4.876001 5.815584 4.482200 24 H 2.981545 2.275558 4.296259 5.015963 4.796709 25 H 3.968314 2.945389 4.191842 4.881129 4.377199 11 12 13 14 15 11 H 0.000000 12 Cl 3.736150 0.000000 13 H 3.056431 2.904145 0.000000 14 H 2.518413 3.732496 1.763482 0.000000 15 C 5.256211 4.461903 2.762681 2.883037 0.000000 16 C 6.340216 5.688377 4.162589 3.869294 1.467641 17 H 7.135724 6.569899 4.799596 4.629028 2.152113 18 H 6.863933 5.693264 4.714217 4.517552 2.077264 19 H 6.096102 5.956919 4.410107 3.656964 2.109533 20 C 5.621122 4.859800 2.729158 3.445739 1.462985 21 H 6.715282 5.708465 3.792356 4.510132 2.125562 22 H 5.486013 5.468553 2.890286 3.295097 2.030833 23 H 5.274060 4.234401 2.230260 3.473899 2.162091 24 H 4.475006 3.683671 3.103874 2.523107 2.115725 25 H 4.734967 2.706335 2.531662 3.060782 2.023257 16 17 18 19 20 16 C 0.000000 17 H 1.089860 0.000000 18 H 1.103620 1.790446 0.000000 19 H 1.097840 1.807950 1.746450 0.000000 20 C 2.529320 2.638880 3.207190 3.296765 0.000000 21 H 2.684168 2.416298 3.230468 3.631724 1.094804 22 H 2.856354 2.807426 3.781470 3.362005 1.110216 23 H 3.467202 3.696379 4.002943 4.198789 1.088217 24 H 2.581168 3.653806 2.629410 2.467149 3.462992 25 H 3.083916 3.964451 3.019758 3.550984 2.833965 21 22 23 24 25 21 H 0.000000 22 H 1.746130 0.000000 23 H 1.815058 1.784936 0.000000 24 H 4.209336 3.898203 3.780741 0.000000 25 H 3.524855 3.644804 2.738309 1.769957 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016535 0.349146 -0.358849 2 6 0 -0.034363 0.080542 0.743679 3 6 0 -1.495521 0.282727 0.299849 4 6 0 -1.785379 1.663100 -0.288580 5 1 0 -2.844759 1.751976 -0.543454 6 1 0 -1.546596 2.427501 0.460673 7 1 0 -1.199498 1.865467 -1.188386 8 6 0 -2.437940 -0.044186 1.458607 9 1 0 -3.481150 0.035281 1.141685 10 1 0 -2.261776 -1.051505 1.846486 11 1 0 -2.269399 0.674002 2.269771 12 17 0 -1.840589 -0.979169 -1.053173 13 1 0 0.068724 -0.934240 1.134648 14 1 0 0.149304 0.771488 1.574953 15 6 0 2.399538 -0.028723 -0.039982 16 6 0 3.486927 0.897000 -0.378494 17 1 0 4.472006 0.550741 -0.066212 18 1 0 3.472537 1.022360 -1.474877 19 1 0 3.265219 1.893931 0.024280 20 6 0 2.718536 -1.306241 0.597603 21 1 0 3.671592 -1.708577 0.239267 22 1 0 2.910458 -1.025006 1.654320 23 1 0 1.919964 -2.045161 0.575339 24 1 0 0.974988 1.374267 -0.731771 25 1 0 0.778405 -0.316840 -1.215775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1713369 0.6506617 0.6256079 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 550.8456828094 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.85D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997769 0.066751 0.000714 -0.000522 Ang= 7.66 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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 266. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1353 698. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 266. Iteration 1 A^-1*A deviation from orthogonality is 6.35D-13 for 1136 1124. Error on total polarization charges = 0.00864 SCF Done: E(RB3LYP) = -774.494616180 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000583377 0.000424483 -0.002163529 2 6 0.000750394 -0.000148149 0.001163448 3 6 0.000645806 0.000753395 -0.001162425 4 6 -0.000466765 0.000546704 0.000199977 5 1 -0.000008606 -0.000087484 -0.000042154 6 1 0.000082993 -0.000015802 0.000013970 7 1 -0.000015977 0.000040312 -0.000020866 8 6 -0.000303237 0.000053507 -0.000297414 9 1 -0.000077041 -0.000013890 -0.000007239 10 1 0.000028952 -0.000083071 -0.000042917 11 1 0.000025939 -0.000016040 0.000074671 12 17 -0.000651485 -0.001145673 0.000498323 13 1 -0.000253278 -0.000051670 -0.000175394 14 1 -0.000064017 -0.000006723 -0.000096383 15 6 -0.000702612 -0.000501512 0.000787025 16 6 -0.000214535 0.001813815 0.000008398 17 1 0.000078273 -0.000094922 -0.000061325 18 1 0.000127024 -0.000638167 -0.000237239 19 1 0.000546680 -0.000318846 -0.000165161 20 6 -0.000968780 -0.002953811 -0.000278700 21 1 0.000322710 0.000228397 -0.000148612 22 1 0.000084874 0.001484900 0.000305044 23 1 0.000333476 0.000653078 0.000457408 24 1 -0.000224867 -0.000135240 0.000763990 25 1 0.000340699 0.000212410 0.000627105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953811 RMS 0.000654822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159968 RMS 0.000362551 Search for a local minimum. Step number 12 out of a maximum of 133 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 9 10 11 12 DE= -2.47D-04 DEPred=-4.05D-04 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 1.4858D+00 1.4239D+00 Trust test= 6.11D-01 RLast= 4.75D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00206 0.00224 0.00237 0.00239 0.00252 Eigenvalues --- 0.00259 0.00345 0.01738 0.02958 0.03308 Eigenvalues --- 0.03468 0.04844 0.05289 0.05385 0.05417 Eigenvalues --- 0.05683 0.05692 0.05795 0.06267 0.06818 Eigenvalues --- 0.07253 0.07402 0.07598 0.08731 0.10227 Eigenvalues --- 0.12398 0.13099 0.14431 0.15494 0.15797 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16016 Eigenvalues --- 0.16051 0.16165 0.16258 0.16642 0.18218 Eigenvalues --- 0.18518 0.19034 0.22777 0.24580 0.25133 Eigenvalues --- 0.26575 0.28403 0.28448 0.28559 0.28604 Eigenvalues --- 0.30634 0.33174 0.34271 0.34527 0.34761 Eigenvalues --- 0.34787 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34824 0.34872 Eigenvalues --- 0.34901 0.35096 0.35604 0.40049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.67097103D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80450 0.28373 -0.08823 Iteration 1 RMS(Cart)= 0.01845796 RMS(Int)= 0.00043878 Iteration 2 RMS(Cart)= 0.00043408 RMS(Int)= 0.00002050 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92273 0.00002 0.00088 0.00160 0.00247 2.92520 R2 2.77549 0.00009 -0.00163 0.00226 0.00063 2.77612 R3 2.06289 -0.00022 0.00015 -0.00052 -0.00037 2.06252 R4 2.09969 0.00005 -0.00035 -0.00065 -0.00101 2.09869 R5 2.91094 -0.00093 0.00041 -0.00137 -0.00096 2.90998 R6 2.06427 0.00002 0.00017 -0.00009 0.00008 2.06435 R7 2.07195 -0.00001 -0.00015 0.00008 -0.00007 2.07188 R8 2.88807 -0.00063 0.00045 -0.00139 -0.00094 2.88712 R9 2.88933 -0.00030 0.00069 -0.00034 0.00035 2.88968 R10 3.55656 -0.00140 -0.00216 -0.00704 -0.00920 3.54737 R11 2.06590 -0.00003 0.00013 -0.00008 0.00005 2.06595 R12 2.07242 -0.00001 -0.00000 -0.00012 -0.00013 2.07230 R13 2.06479 0.00002 0.00021 0.00000 0.00021 2.06500 R14 2.06581 -0.00007 0.00009 -0.00002 0.00007 2.06588 R15 2.06679 -0.00009 0.00019 -0.00025 -0.00006 2.06673 R16 2.07198 0.00002 0.00003 -0.00014 -0.00011 2.07187 R17 2.77344 -0.00037 -0.00156 -0.00035 -0.00190 2.77153 R18 2.76464 -0.00021 -0.00139 0.00125 -0.00014 2.76450 R19 2.05954 -0.00007 0.00006 -0.00036 -0.00030 2.05924 R20 2.08554 0.00021 -0.00008 0.00039 0.00031 2.08585 R21 2.07462 0.00031 0.00031 0.00113 0.00144 2.07605 R22 2.06888 0.00000 0.00010 -0.00111 -0.00101 2.06787 R23 2.09800 -0.00050 -0.00059 -0.00156 -0.00215 2.09585 R24 2.05643 0.00086 0.00052 0.00304 0.00356 2.05999 A1 2.02681 -0.00043 -0.00379 0.00020 -0.00358 2.02322 A2 1.96140 -0.00026 -0.00110 -0.00347 -0.00455 1.95685 A3 1.87555 -0.00048 -0.00063 -0.00282 -0.00347 1.87208 A4 1.93008 0.00038 0.00031 0.00052 0.00085 1.93093 A5 1.78753 0.00061 0.00361 0.00447 0.00807 1.79560 A6 1.86632 0.00030 0.00251 0.00192 0.00443 1.87075 A7 2.00020 -0.00076 -0.00042 -0.00179 -0.00222 1.99799 A8 1.93088 -0.00003 -0.00058 -0.00177 -0.00235 1.92852 A9 1.89357 0.00022 0.00060 0.00121 0.00180 1.89537 A10 1.89080 0.00043 0.00015 0.00091 0.00106 1.89186 A11 1.86986 0.00030 -0.00011 0.00143 0.00132 1.87118 A12 1.87366 -0.00013 0.00044 0.00023 0.00067 1.87433 A13 1.99258 -0.00004 -0.00021 -0.00119 -0.00142 1.99116 A14 1.91584 -0.00023 -0.00139 -0.00118 -0.00258 1.91326 A15 1.86821 0.00004 0.00025 0.00117 0.00143 1.86964 A16 1.94767 0.00024 0.00010 -0.00033 -0.00025 1.94742 A17 1.86923 -0.00005 0.00049 0.00107 0.00156 1.87079 A18 1.86342 0.00005 0.00093 0.00075 0.00169 1.86511 A19 1.92515 0.00014 -0.00022 0.00054 0.00032 1.92547 A20 1.90203 0.00007 -0.00003 0.00048 0.00045 1.90248 A21 1.96347 -0.00009 0.00020 -0.00021 -0.00000 1.96347 A22 1.88979 -0.00010 0.00014 -0.00048 -0.00034 1.88944 A23 1.88868 -0.00003 -0.00007 -0.00058 -0.00065 1.88802 A24 1.89313 0.00001 -0.00002 0.00022 0.00020 1.89333 A25 1.93151 -0.00000 -0.00050 0.00034 -0.00015 1.93136 A26 1.94596 -0.00006 0.00042 -0.00051 -0.00008 1.94587 A27 1.90274 0.00011 0.00030 0.00051 0.00081 1.90355 A28 1.90020 0.00001 -0.00032 -0.00025 -0.00057 1.89963 A29 1.88973 -0.00005 0.00011 -0.00033 -0.00022 1.88951 A30 1.89247 -0.00001 -0.00002 0.00023 0.00022 1.89268 A31 2.07752 -0.00009 -0.00010 -0.00129 -0.00144 2.07608 A32 2.12304 -0.00018 -0.00028 -0.00078 -0.00110 2.12193 A33 2.08261 0.00026 0.00037 0.00204 0.00238 2.08499 A34 1.98580 0.00019 0.00098 0.00168 0.00266 1.98845 A35 1.86620 0.00065 0.00049 0.00273 0.00322 1.86941 A36 1.91615 -0.00017 -0.00211 -0.00031 -0.00242 1.91373 A37 1.90978 -0.00018 0.00090 0.00110 0.00199 1.91177 A38 1.94542 0.00009 -0.00040 -0.00005 -0.00045 1.94496 A39 1.83246 -0.00063 0.00014 -0.00562 -0.00548 1.82699 A40 1.94774 -0.00030 0.00073 0.00096 0.00161 1.94935 A41 1.80421 0.00216 0.00265 0.01665 0.01926 1.82348 A42 2.00867 -0.00034 -0.00345 -0.00810 -0.01157 1.99710 A43 1.82775 -0.00023 0.00208 0.00687 0.00882 1.83658 A44 1.96339 -0.00013 -0.00130 -0.00405 -0.00539 1.95800 A45 1.89477 -0.00098 0.00020 -0.00948 -0.00925 1.88552 D1 -2.98387 -0.00004 -0.01006 0.01464 0.00458 -2.97929 D2 -0.84015 -0.00005 -0.01063 0.01313 0.00249 -0.83766 D3 1.21086 -0.00009 -0.01008 0.01311 0.00303 1.21390 D4 1.05277 0.00006 -0.00608 0.01703 0.01095 1.06372 D5 -3.08671 0.00005 -0.00665 0.01551 0.00887 -3.07784 D6 -1.03569 0.00001 -0.00610 0.01550 0.00941 -1.02628 D7 -0.99569 0.00015 -0.00812 0.01841 0.01029 -0.98540 D8 1.14802 0.00014 -0.00869 0.01690 0.00820 1.15623 D9 -3.08414 0.00010 -0.00814 0.01689 0.00874 -3.07540 D10 -2.37180 -0.00021 -0.02179 0.02540 0.00361 -2.36819 D11 0.77667 0.00005 -0.01437 0.03164 0.01729 0.79396 D12 -0.11011 -0.00061 -0.02636 0.02113 -0.00525 -0.11535 D13 3.03836 -0.00035 -0.01894 0.02737 0.00843 3.04680 D14 1.87358 0.00019 -0.02148 0.02580 0.00430 1.87788 D15 -1.26114 0.00045 -0.01406 0.03204 0.01798 -1.24316 D16 -0.96420 -0.00009 -0.00864 -0.00957 -0.01821 -0.98241 D17 3.11725 -0.00019 -0.00744 -0.00724 -0.01469 3.10256 D18 1.10110 -0.00015 -0.00798 -0.00816 -0.01614 1.08497 D19 -3.12938 0.00015 -0.00769 -0.00670 -0.01439 3.13942 D20 0.95206 0.00005 -0.00650 -0.00436 -0.01086 0.94120 D21 -1.06408 0.00009 -0.00703 -0.00528 -0.01231 -1.07639 D22 1.13743 -0.00007 -0.00822 -0.00816 -0.01638 1.12105 D23 -1.06431 -0.00017 -0.00703 -0.00582 -0.01285 -1.07716 D24 -3.08046 -0.00013 -0.00756 -0.00674 -0.01430 -3.09476 D25 -3.10124 0.00003 -0.00113 -0.00047 -0.00160 -3.10284 D26 -1.02884 0.00004 -0.00111 -0.00043 -0.00155 -1.03039 D27 1.07137 0.00003 -0.00102 0.00003 -0.00099 1.07038 D28 -0.91624 -0.00011 -0.00313 -0.00330 -0.00643 -0.92267 D29 1.15616 -0.00011 -0.00311 -0.00327 -0.00638 1.14978 D30 -3.02681 -0.00012 -0.00302 -0.00280 -0.00582 -3.03263 D31 1.11723 0.00005 -0.00166 -0.00194 -0.00360 1.11363 D32 -3.09355 0.00005 -0.00164 -0.00191 -0.00355 -3.09710 D33 -0.99334 0.00005 -0.00155 -0.00144 -0.00299 -0.99633 D34 -3.08111 0.00001 0.00197 -0.00446 -0.00249 -3.08360 D35 -0.96332 -0.00001 0.00151 -0.00489 -0.00337 -0.96669 D36 1.12549 0.00001 0.00195 -0.00458 -0.00263 1.12286 D37 0.97507 0.00006 0.00328 -0.00173 0.00155 0.97662 D38 3.09286 0.00004 0.00282 -0.00215 0.00067 3.09353 D39 -1.10152 0.00006 0.00326 -0.00184 0.00141 -1.10011 D40 -1.06193 -0.00003 0.00208 -0.00328 -0.00120 -1.06313 D41 1.05586 -0.00006 0.00162 -0.00370 -0.00208 1.05378 D42 -3.13852 -0.00004 0.00206 -0.00339 -0.00134 -3.13986 D43 3.09839 0.00002 0.00486 -0.00786 -0.00303 3.09537 D44 -1.07427 0.00037 0.00695 -0.00353 0.00340 -1.07087 D45 0.90461 -0.00011 0.00634 -0.00882 -0.00250 0.90211 D46 -0.04992 -0.00023 -0.00247 -0.01396 -0.01643 -0.06634 D47 2.06060 0.00012 -0.00039 -0.00964 -0.01000 2.05060 D48 -2.24370 -0.00037 -0.00099 -0.01492 -0.01590 -2.25960 D49 2.53445 -0.00059 0.02966 0.00017 0.02978 2.56423 D50 -1.79347 0.00015 0.03372 0.01721 0.05099 -1.74248 D51 0.26957 0.00019 0.03388 0.01238 0.04622 0.31580 D52 -0.60024 -0.00033 0.03714 0.00644 0.04354 -0.55670 D53 1.35502 0.00041 0.04120 0.02348 0.06475 1.41978 D54 -2.86512 0.00045 0.04136 0.01865 0.05999 -2.80514 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.093189 0.001800 NO RMS Displacement 0.018466 0.001200 NO Predicted change in Energy=-8.504189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161207 -0.226975 0.018814 2 6 0 0.002331 -0.069038 1.549977 3 6 0 1.463155 -0.045430 2.036512 4 6 0 2.277312 -1.270922 1.624823 5 1 0 3.289269 -1.209384 2.033919 6 1 0 1.797577 -2.170512 2.028745 7 1 0 2.354085 -1.376755 0.539923 8 6 0 1.496876 0.169630 3.550093 9 1 0 2.527681 0.247954 3.905654 10 1 0 0.954106 1.074267 3.838429 11 1 0 1.027278 -0.688988 4.044372 12 17 0 2.281717 1.452402 1.255307 13 1 0 -0.490815 0.842499 1.895320 14 1 0 -0.490286 -0.915197 2.043350 15 6 0 -1.521412 -0.041604 -0.504265 16 6 0 -2.033977 -0.987959 -1.500610 17 1 0 -3.065494 -0.801079 -1.798093 18 1 0 -1.376355 -0.917066 -2.384269 19 1 0 -1.901052 -2.015880 -1.136424 20 6 0 -2.362031 1.075638 -0.073879 21 1 0 -3.018125 1.421477 -0.878468 22 1 0 -3.039779 0.636020 0.686017 23 1 0 -1.817081 1.895639 0.394040 24 1 0 0.266983 -1.162319 -0.345911 25 1 0 0.403158 0.601018 -0.460043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547950 0.000000 3 C 2.596655 1.539897 0.000000 4 C 3.100882 2.574037 1.527800 0.000000 5 H 4.114798 3.512627 2.165522 1.093253 0.000000 6 H 3.413795 2.805053 2.151249 1.096614 1.774525 7 H 2.814292 2.874209 2.192250 1.092749 1.770482 8 C 3.921284 2.508205 1.529155 2.528030 2.722707 9 H 4.750075 3.468011 2.170941 2.751702 2.491434 10 H 4.186480 2.729476 2.181687 3.485806 3.731529 11 H 4.222685 2.767103 2.153057 2.784861 3.070722 12 Cl 3.212024 2.756304 1.877185 2.748282 2.950678 13 H 2.184878 1.092407 2.150895 3.493171 4.303308 14 H 2.163490 1.096391 2.138335 2.821579 3.790999 15 C 1.469058 2.557822 3.919592 4.524881 5.563159 16 C 2.528836 3.781143 5.062561 5.332505 6.393658 17 H 3.473561 4.599674 5.981961 6.362600 7.431960 18 H 2.779859 4.254200 5.325962 5.435744 6.432253 19 H 2.749876 3.824893 5.026737 5.063415 6.135221 20 C 2.559105 3.088268 4.510276 5.469500 6.449909 21 H 3.418259 4.152365 5.543537 6.446483 7.428772 22 H 3.078328 3.240057 4.750224 5.726190 6.728982 23 H 2.718124 2.916574 4.150350 5.320337 6.197191 24 H 1.091440 2.204472 2.890365 2.817270 3.847079 25 H 1.110578 2.156343 2.788238 3.370946 4.222207 6 7 8 9 10 6 H 0.000000 7 H 1.776609 0.000000 8 C 2.807345 3.491022 0.000000 9 H 3.147192 3.741385 1.093215 0.000000 10 H 3.809855 4.341382 1.093666 1.778610 0.000000 11 H 2.617446 3.809803 1.096385 1.774349 1.776749 12 Cl 3.736054 2.919099 2.743632 2.921563 2.928832 13 H 3.785865 3.854302 2.672441 3.675085 2.432527 14 H 2.609664 3.250196 2.719547 3.732188 3.044100 15 C 4.686585 4.229945 5.058903 5.993863 5.121753 16 C 5.341870 4.854896 6.270290 7.180801 6.456528 17 H 6.337940 5.930392 7.096519 8.057097 7.172481 18 H 5.578500 4.762183 6.682291 7.494125 6.936745 19 H 4.870529 4.617879 6.187553 7.082456 6.515374 20 C 5.679864 5.350956 5.370771 6.358540 5.128637 21 H 6.674224 6.221140 6.447054 7.417611 6.176431 22 H 5.751483 5.759026 5.385322 6.443080 5.106944 23 H 5.680809 5.303628 4.891021 5.824368 4.496437 24 H 2.999694 2.277428 4.297159 5.017513 4.794076 25 H 3.977417 2.952564 4.178935 4.868014 4.359400 11 12 13 14 15 11 H 0.000000 12 Cl 3.733369 0.000000 13 H 3.044418 2.910074 0.000000 14 H 2.521559 3.729683 1.763918 0.000000 15 C 5.254049 4.448813 2.757132 2.883874 0.000000 16 C 6.340937 5.672359 4.155029 3.866255 1.466633 17 H 7.134265 6.556988 4.792872 4.626164 2.152900 18 H 6.867087 5.678238 4.711171 4.515410 2.078915 19 H 6.097245 5.936743 4.398928 3.648660 2.107491 20 C 5.617945 4.844903 2.726453 3.456806 1.462909 21 H 6.712206 5.713342 3.796895 4.515200 2.126214 22 H 5.438304 5.413769 2.828828 3.278496 2.044844 23 H 5.300528 4.211696 2.263167 3.518722 2.155756 24 H 4.480700 3.668763 3.101076 2.518550 2.116468 25 H 4.726880 2.682585 2.530856 3.060086 2.029505 16 17 18 19 20 16 C 0.000000 17 H 1.089701 0.000000 18 H 1.103787 1.791716 0.000000 19 H 1.098600 1.808168 1.743507 0.000000 20 C 2.530141 2.643831 3.206295 3.301361 0.000000 21 H 2.676003 2.405767 3.229804 3.623510 1.094271 22 H 2.903496 2.869968 3.821743 3.413293 1.109076 23 H 3.457149 3.692732 3.978008 4.201113 1.090101 24 H 2.580339 3.653044 2.629755 2.460458 3.463260 25 H 3.089863 3.973387 3.028844 3.551765 2.832076 21 22 23 24 25 21 H 0.000000 22 H 1.750722 0.000000 23 H 1.812902 1.779574 0.000000 24 H 4.213260 3.903022 3.773852 0.000000 25 H 3.543080 3.628843 2.708313 1.772266 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014599 0.350313 -0.359321 2 6 0 -0.035662 0.087831 0.747117 3 6 0 -1.496291 0.279698 0.298752 4 6 0 -1.794255 1.661649 -0.280558 5 1 0 -2.852765 1.743843 -0.541333 6 1 0 -1.566648 2.422507 0.475651 7 1 0 -1.205071 1.875756 -1.175612 8 6 0 -2.437295 -0.060171 1.455176 9 1 0 -3.480804 0.013681 1.137758 10 1 0 -2.254818 -1.068615 1.837079 11 1 0 -2.274932 0.654259 2.270827 12 17 0 -1.826914 -0.973946 -1.058779 13 1 0 0.072722 -0.923683 1.145169 14 1 0 0.144556 0.786057 1.572995 15 6 0 2.397177 -0.025330 -0.034511 16 6 0 3.482818 0.900486 -0.374012 17 1 0 4.468476 0.561380 -0.056311 18 1 0 3.471423 1.026167 -1.470561 19 1 0 3.254471 1.899054 0.023031 20 6 0 2.715141 -1.307526 0.593960 21 1 0 3.685087 -1.690787 0.262684 22 1 0 2.849314 -1.064309 1.667688 23 1 0 1.927289 -2.056619 0.513533 24 1 0 0.971899 1.375402 -0.731625 25 1 0 0.769941 -0.318710 -1.211338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1717051 0.6525644 0.6275448 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.2667560321 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.87D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002580 0.000691 -0.000872 Ang= -0.32 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= 8885523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1711. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1349 701. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1711. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-13 for 1139 1122. Error on total polarization charges = 0.00865 SCF Done: E(RB3LYP) = -774.494687105 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000202245 -0.000098070 -0.000873020 2 6 0.000339106 0.000246077 0.000477910 3 6 0.000081934 0.000240370 -0.000385574 4 6 -0.000153651 0.000268340 0.000037085 5 1 -0.000005334 -0.000068012 -0.000012474 6 1 0.000051995 -0.000004620 -0.000011432 7 1 -0.000059146 0.000022067 0.000006340 8 6 0.000016960 0.000084892 -0.000129828 9 1 -0.000055758 -0.000041520 0.000019033 10 1 0.000003236 -0.000071258 -0.000056617 11 1 0.000002528 -0.000022133 0.000031235 12 17 -0.000110712 -0.000292790 0.000288802 13 1 -0.000242072 0.000038645 -0.000109961 14 1 -0.000084451 0.000017020 -0.000175330 15 6 -0.000034127 -0.000403040 -0.000689808 16 6 -0.000479203 0.000148447 0.000800009 17 1 0.000088073 0.000096622 -0.000129650 18 1 0.000123440 -0.000162445 -0.000148682 19 1 0.000310017 -0.000112764 -0.000319200 20 6 0.000090425 -0.000381919 0.000224790 21 1 0.000089076 -0.000070895 -0.000087497 22 1 0.000109927 0.000504482 0.000001142 23 1 -0.000147112 0.000068659 0.000579727 24 1 -0.000153682 -0.000047751 0.000309398 25 1 0.000016286 0.000041598 0.000353605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873020 RMS 0.000253295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881478 RMS 0.000192012 Search for a local minimum. Step number 13 out of a maximum of 133 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 9 10 11 12 13 DE= -7.09D-05 DEPred=-8.50D-05 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.3946D+00 4.2904D-01 Trust test= 8.34D-01 RLast= 1.43D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00193 0.00235 0.00239 0.00246 0.00254 Eigenvalues --- 0.00333 0.00358 0.01999 0.03048 0.03346 Eigenvalues --- 0.03443 0.04845 0.05323 0.05381 0.05407 Eigenvalues --- 0.05655 0.05687 0.05695 0.06356 0.06825 Eigenvalues --- 0.07250 0.07414 0.07606 0.08741 0.09816 Eigenvalues --- 0.12409 0.13147 0.14621 0.14822 0.15781 Eigenvalues --- 0.15906 0.16000 0.16000 0.16007 0.16008 Eigenvalues --- 0.16023 0.16059 0.16202 0.16595 0.17613 Eigenvalues --- 0.18692 0.19063 0.22873 0.24539 0.25209 Eigenvalues --- 0.26865 0.28267 0.28451 0.28523 0.28614 Eigenvalues --- 0.30901 0.33065 0.34243 0.34441 0.34716 Eigenvalues --- 0.34788 0.34790 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34822 0.34853 Eigenvalues --- 0.34915 0.34938 0.35724 0.39501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-5.53578317D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77669 0.31549 0.12770 -0.21988 Iteration 1 RMS(Cart)= 0.01553313 RMS(Int)= 0.00016037 Iteration 2 RMS(Cart)= 0.00020185 RMS(Int)= 0.00002403 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92520 -0.00002 -0.00213 0.00247 0.00034 2.92554 R2 2.77612 -0.00025 -0.00356 0.00296 -0.00060 2.77552 R3 2.06252 -0.00012 0.00053 -0.00079 -0.00025 2.06227 R4 2.09869 -0.00012 0.00206 -0.00183 0.00024 2.09892 R5 2.90998 -0.00027 0.00290 -0.00398 -0.00108 2.90890 R6 2.06435 0.00011 0.00020 -0.00013 0.00007 2.06442 R7 2.07188 -0.00006 -0.00015 0.00008 -0.00008 2.07180 R8 2.88712 -0.00026 0.00215 -0.00316 -0.00101 2.88612 R9 2.88968 -0.00016 0.00153 -0.00184 -0.00031 2.88938 R10 3.54737 -0.00040 -0.00642 0.00545 -0.00097 3.54639 R11 2.06595 -0.00002 0.00026 -0.00026 -0.00000 2.06595 R12 2.07230 -0.00002 -0.00013 0.00016 0.00003 2.07233 R13 2.06500 -0.00001 0.00032 -0.00023 0.00009 2.06509 R14 2.06588 -0.00004 0.00029 -0.00039 -0.00009 2.06578 R15 2.06673 -0.00007 0.00045 -0.00060 -0.00015 2.06658 R16 2.07187 0.00002 -0.00014 0.00022 0.00008 2.07195 R17 2.77153 -0.00013 0.00071 -0.00244 -0.00173 2.76981 R18 2.76450 0.00023 -0.00208 0.00129 -0.00080 2.76370 R19 2.05924 -0.00003 0.00049 -0.00045 0.00004 2.05927 R20 2.08585 0.00017 -0.00026 0.00089 0.00063 2.08649 R21 2.07605 0.00004 -0.00121 0.00128 0.00007 2.07613 R22 2.06787 -0.00001 0.00159 -0.00111 0.00048 2.06835 R23 2.09585 -0.00027 0.00112 -0.00181 -0.00069 2.09516 R24 2.05999 0.00023 -0.00233 0.00290 0.00057 2.06056 A1 2.02322 -0.00072 0.00338 -0.00363 -0.00027 2.02295 A2 1.95685 0.00018 0.00255 -0.00297 -0.00046 1.95639 A3 1.87208 -0.00020 0.00222 -0.00522 -0.00297 1.86911 A4 1.93093 0.00031 0.00051 0.00076 0.00122 1.93215 A5 1.79560 0.00038 -0.00756 0.00796 0.00041 1.79601 A6 1.87075 0.00009 -0.00234 0.00453 0.00218 1.87293 A7 1.99799 -0.00011 0.00174 -0.00230 -0.00055 1.99743 A8 1.92852 -0.00007 0.00142 -0.00085 0.00057 1.92909 A9 1.89537 -0.00012 -0.00076 -0.00112 -0.00187 1.89350 A10 1.89186 0.00019 -0.00158 0.00318 0.00160 1.89345 A11 1.87118 0.00014 -0.00098 0.00180 0.00083 1.87201 A12 1.87433 -0.00002 0.00000 -0.00059 -0.00059 1.87374 A13 1.99116 -0.00018 -0.00088 -0.00027 -0.00120 1.98996 A14 1.91326 -0.00001 -0.00168 0.00152 -0.00019 1.91307 A15 1.86964 0.00014 0.00112 -0.00016 0.00098 1.87062 A16 1.94742 0.00015 -0.00155 0.00235 0.00076 1.94818 A17 1.87079 0.00000 0.00140 -0.00136 0.00005 1.87084 A18 1.86511 -0.00011 0.00211 -0.00246 -0.00033 1.86479 A19 1.92547 0.00012 -0.00085 0.00173 0.00088 1.92635 A20 1.90248 0.00004 -0.00017 0.00029 0.00011 1.90259 A21 1.96347 -0.00009 0.00033 -0.00062 -0.00029 1.96318 A22 1.88944 -0.00007 0.00069 -0.00119 -0.00050 1.88895 A23 1.88802 0.00000 -0.00023 0.00029 0.00006 1.88809 A24 1.89333 -0.00000 0.00027 -0.00057 -0.00030 1.89303 A25 1.93136 0.00004 -0.00052 0.00092 0.00040 1.93176 A26 1.94587 -0.00008 0.00056 -0.00076 -0.00021 1.94567 A27 1.90355 0.00004 0.00018 0.00020 0.00038 1.90393 A28 1.89963 0.00003 -0.00074 0.00077 0.00003 1.89966 A29 1.88951 -0.00004 0.00047 -0.00094 -0.00048 1.88903 A30 1.89268 0.00001 0.00007 -0.00021 -0.00014 1.89254 A31 2.07608 0.00041 -0.00000 0.00095 0.00086 2.07694 A32 2.12193 -0.00088 0.00291 -0.00350 -0.00068 2.12126 A33 2.08499 0.00047 -0.00281 0.00259 -0.00029 2.08469 A34 1.98845 0.00000 -0.00121 0.00208 0.00087 1.98932 A35 1.86941 0.00005 -0.00367 0.00366 -0.00002 1.86939 A36 1.91373 0.00026 0.00091 0.00027 0.00118 1.91491 A37 1.91177 -0.00009 -0.00206 0.00113 -0.00095 1.91082 A38 1.94496 0.00008 -0.00039 0.00230 0.00191 1.94687 A39 1.82699 -0.00034 0.00698 -0.01045 -0.00346 1.82352 A40 1.94935 -0.00026 -0.00249 -0.00115 -0.00365 1.94570 A41 1.82348 0.00053 -0.00984 0.01508 0.00519 1.82867 A42 1.99710 0.00027 0.00586 -0.00337 0.00248 1.99959 A43 1.83658 -0.00007 -0.00763 0.00604 -0.00164 1.83493 A44 1.95800 0.00007 0.00102 -0.00144 -0.00040 1.95761 A45 1.88552 -0.00056 0.01187 -0.01371 -0.00188 1.88365 D1 -2.97929 -0.00001 0.00465 0.00659 0.01124 -2.96805 D2 -0.83766 0.00011 0.00495 0.00844 0.01339 -0.82427 D3 1.21390 -0.00003 0.00531 0.00657 0.01189 1.22579 D4 1.06372 0.00002 -0.00139 0.01157 0.01017 1.07389 D5 -3.07784 0.00014 -0.00110 0.01342 0.01232 -3.06552 D6 -1.02628 -0.00000 -0.00073 0.01156 0.01081 -1.01547 D7 -0.98540 -0.00007 -0.00135 0.01095 0.00961 -0.97579 D8 1.15623 0.00005 -0.00105 0.01281 0.01176 1.16799 D9 -3.07540 -0.00009 -0.00069 0.01094 0.01025 -3.06515 D10 -2.36819 -0.00018 -0.01987 -0.00565 -0.02557 -2.39376 D11 0.79396 -0.00024 -0.01271 -0.00748 -0.02017 0.77379 D12 -0.11535 -0.00027 -0.01294 -0.01234 -0.02532 -0.14068 D13 3.04680 -0.00032 -0.00578 -0.01418 -0.01992 3.02688 D14 1.87788 0.00017 -0.01935 -0.00271 -0.02209 1.85579 D15 -1.24316 0.00011 -0.01219 -0.00455 -0.01668 -1.25984 D16 -0.98241 0.00008 -0.00338 0.01162 0.00824 -0.97417 D17 3.10256 0.00002 0.00086 0.00745 0.00830 3.11086 D18 1.08497 0.00007 -0.00140 0.00965 0.00825 1.09322 D19 3.13942 0.00010 -0.00525 0.01189 0.00665 -3.13712 D20 0.94120 0.00005 -0.00101 0.00772 0.00671 0.94791 D21 -1.07639 0.00010 -0.00326 0.00992 0.00666 -1.06973 D22 1.12105 -0.00004 -0.00394 0.01004 0.00611 1.12716 D23 -1.07716 -0.00009 0.00030 0.00587 0.00617 -1.07100 D24 -3.09476 -0.00004 -0.00196 0.00808 0.00612 -3.08864 D25 -3.10284 0.00003 -0.00298 -0.00039 -0.00337 -3.10621 D26 -1.03039 0.00004 -0.00274 -0.00064 -0.00338 -1.03377 D27 1.07038 0.00000 -0.00231 -0.00156 -0.00387 1.06651 D28 -0.92267 0.00000 -0.00735 0.00339 -0.00396 -0.92663 D29 1.14978 0.00001 -0.00712 0.00314 -0.00397 1.14581 D30 -3.03263 -0.00002 -0.00669 0.00222 -0.00446 -3.03710 D31 1.11363 -0.00004 -0.00480 0.00089 -0.00391 1.10972 D32 -3.09710 -0.00003 -0.00457 0.00064 -0.00392 -3.10103 D33 -0.99633 -0.00007 -0.00414 -0.00028 -0.00441 -1.00075 D34 -3.08360 -0.00009 -0.00183 -0.00082 -0.00264 -3.08624 D35 -0.96669 -0.00007 -0.00275 0.00028 -0.00247 -0.96916 D36 1.12286 -0.00009 -0.00220 -0.00033 -0.00252 1.12033 D37 0.97662 0.00004 0.00192 -0.00340 -0.00148 0.97513 D38 3.09353 0.00006 0.00100 -0.00230 -0.00131 3.09222 D39 -1.10011 0.00004 0.00155 -0.00292 -0.00137 -1.10148 D40 -1.06313 0.00002 -0.00020 -0.00156 -0.00176 -1.06489 D41 1.05378 0.00003 -0.00112 -0.00047 -0.00159 1.05219 D42 -3.13986 0.00002 -0.00057 -0.00108 -0.00165 -3.14150 D43 3.09537 0.00008 0.00433 -0.01374 -0.00947 3.08590 D44 -1.07087 0.00001 -0.00169 -0.00842 -0.01014 -1.08102 D45 0.90211 -0.00024 0.00502 -0.01860 -0.01362 0.88848 D46 -0.06634 0.00012 -0.00278 -0.01202 -0.01476 -0.08110 D47 2.05060 0.00004 -0.00880 -0.00670 -0.01544 2.03517 D48 -2.25960 -0.00020 -0.00209 -0.01688 -0.01892 -2.27852 D49 2.56423 -0.00007 -0.01578 -0.00856 -0.02438 2.53986 D50 -1.74248 0.00002 -0.03131 0.00617 -0.02514 -1.76761 D51 0.31580 -0.00018 -0.02018 -0.00254 -0.02270 0.29310 D52 -0.55670 -0.00013 -0.00855 -0.01038 -0.01896 -0.57566 D53 1.41978 -0.00004 -0.02409 0.00435 -0.01972 1.40005 D54 -2.80514 -0.00024 -0.01296 -0.00436 -0.01728 -2.82242 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.069127 0.001800 NO RMS Displacement 0.015535 0.001200 NO Predicted change in Energy=-2.774186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164382 -0.243984 0.023289 2 6 0 0.001474 -0.069818 1.552623 3 6 0 1.462736 -0.041994 2.035802 4 6 0 2.276662 -1.267320 1.625138 5 1 0 3.290903 -1.203006 2.028102 6 1 0 1.800873 -2.166126 2.035462 7 1 0 2.347200 -1.377704 0.540222 8 6 0 1.498948 0.177312 3.548551 9 1 0 2.530165 0.256066 3.902670 10 1 0 0.957021 1.082976 3.834946 11 1 0 1.029758 -0.679525 4.046391 12 17 0 2.278054 1.454401 1.249704 13 1 0 -0.492354 0.844423 1.889869 14 1 0 -0.490867 -0.911472 2.053825 15 6 0 -1.522323 -0.048897 -0.501244 16 6 0 -2.035289 -0.980805 -1.509580 17 1 0 -3.068498 -0.793439 -1.800889 18 1 0 -1.381449 -0.893545 -2.394997 19 1 0 -1.894359 -2.014379 -1.164804 20 6 0 -2.357821 1.069164 -0.064494 21 1 0 -2.991690 1.437272 -0.877326 22 1 0 -3.058991 0.627352 0.671988 23 1 0 -1.814666 1.874660 0.430620 24 1 0 0.253775 -1.188042 -0.330044 25 1 0 0.409035 0.573862 -0.462492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548130 0.000000 3 C 2.595866 1.539326 0.000000 4 C 3.093838 2.572110 1.527267 0.000000 5 H 4.108283 3.511487 2.165688 1.093253 0.000000 6 H 3.406713 2.804546 2.150877 1.096628 1.774216 7 H 2.803673 2.870184 2.191611 1.092797 1.770560 8 C 3.920667 2.507435 1.528992 2.528106 2.725463 9 H 4.749761 3.467449 2.171046 2.751748 2.494317 10 H 4.188925 2.729652 2.181335 3.485482 3.733283 11 H 4.219125 2.765500 2.153226 2.786168 3.075760 12 Cl 3.217778 2.756415 1.876671 2.747493 2.948488 13 H 2.185479 1.092446 2.151606 3.492419 4.303965 14 H 2.162223 1.096350 2.138429 2.823050 3.793077 15 C 1.468740 2.557491 3.917553 4.520878 5.558480 16 C 2.528416 3.788850 5.068262 5.338677 6.397881 17 H 3.473243 4.603738 5.984727 6.366550 7.434440 18 H 2.784113 4.263180 5.333526 5.448208 6.441307 19 H 2.745667 3.841863 5.040265 5.073391 6.143282 20 C 2.557976 3.078737 4.499175 5.458246 6.438152 21 H 3.410483 4.139444 5.524169 6.429049 7.408343 22 H 3.091731 3.260062 4.770118 5.741730 6.746140 23 H 2.716248 2.887602 4.122078 5.295080 6.171775 24 H 1.091305 2.204204 2.893482 2.814443 3.845155 25 H 1.110703 2.154326 2.780475 3.352041 4.203033 6 7 8 9 10 6 H 0.000000 7 H 1.776464 0.000000 8 C 2.805762 3.491082 0.000000 9 H 3.144097 3.742825 1.093166 0.000000 10 H 3.808791 4.340823 1.093587 1.778524 0.000000 11 H 2.616951 3.810030 1.096428 1.774037 1.776628 12 Cl 3.735416 2.920439 2.742747 2.921952 2.926869 13 H 3.787280 3.849995 2.676107 3.678744 2.437400 14 H 2.612769 3.250075 2.716435 3.729344 3.040821 15 C 4.686274 4.221798 5.057676 5.992505 5.121604 16 C 5.356159 4.854423 6.278277 7.187884 6.463518 17 H 6.349223 5.928908 7.100735 8.060836 7.175540 18 H 5.601393 4.769983 6.690978 7.502196 6.941705 19 H 4.890754 4.615549 6.207557 7.100045 6.536167 20 C 5.672006 5.337609 5.359493 6.347593 5.118008 21 H 6.666143 6.199780 6.429752 7.398276 6.158194 22 H 5.768956 5.767539 5.408508 6.466361 5.132276 23 H 5.654696 5.283087 4.856184 5.792455 4.460768 24 H 2.990949 2.275029 4.296295 5.018293 4.795750 25 H 3.960369 2.927546 4.175360 4.863624 4.362048 11 12 13 14 15 11 H 0.000000 12 Cl 3.732739 0.000000 13 H 3.047922 2.908100 0.000000 14 H 2.517224 3.729731 1.763534 0.000000 15 C 5.252788 4.446188 2.752504 2.887267 0.000000 16 C 6.352487 5.669992 4.155522 3.884315 1.465718 17 H 7.141384 6.553207 4.789656 4.638635 2.152691 18 H 6.881220 5.673504 4.708620 4.537122 2.078359 19 H 6.122814 5.938966 4.412414 3.680457 2.107568 20 C 5.606513 4.833929 2.711091 3.449017 1.462487 21 H 6.700437 5.682847 3.775648 4.512467 2.123482 22 H 5.460073 5.431557 2.849207 3.297380 2.048203 23 H 5.261977 4.194982 2.222454 3.485651 2.157291 24 H 4.473691 3.684537 3.100909 2.512730 2.116952 25 H 4.720837 2.683319 2.533636 3.057432 2.029648 16 17 18 19 20 16 C 0.000000 17 H 1.089720 0.000000 18 H 1.104122 1.791402 0.000000 19 H 1.098638 1.809393 1.741471 0.000000 20 C 2.528769 2.643751 3.199495 3.306617 0.000000 21 H 2.676106 2.415562 3.213862 3.633273 1.094526 22 H 2.897131 2.851992 3.812305 3.421829 1.108712 23 H 3.459296 3.697361 3.979289 4.204325 1.090403 24 H 2.583422 3.654669 2.650419 2.448293 3.462071 25 H 3.080276 3.969137 3.015574 3.535231 2.838876 21 22 23 24 25 21 H 0.000000 22 H 1.749535 0.000000 23 H 1.813123 1.778308 0.000000 24 H 4.210087 3.908215 3.773222 0.000000 25 H 3.533057 3.649261 2.726640 1.773684 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015711 0.367145 -0.347752 2 6 0 -0.037419 0.081897 0.750545 3 6 0 -1.496420 0.276198 0.299894 4 6 0 -1.792445 1.663126 -0.266977 5 1 0 -2.849241 1.747536 -0.533919 6 1 0 -1.570703 2.416614 0.498320 7 1 0 -1.197352 1.887033 -1.155760 8 6 0 -2.440049 -0.075370 1.450451 9 1 0 -3.482905 0.002653 1.132056 10 1 0 -2.258923 -1.087933 1.821722 11 1 0 -2.279214 0.629951 2.274349 12 17 0 -1.823302 -0.964244 -1.069904 13 1 0 0.074313 -0.935085 1.133560 14 1 0 0.138572 0.767806 1.587528 15 6 0 2.395765 -0.022446 -0.030155 16 6 0 3.489064 0.891296 -0.373812 17 1 0 4.471773 0.546543 -0.053006 18 1 0 3.480589 1.009603 -1.471545 19 1 0 3.267901 1.895731 0.012457 20 6 0 2.703571 -1.310837 0.589661 21 1 0 3.657934 -1.709870 0.231957 22 1 0 2.870804 -1.076730 1.660394 23 1 0 1.901190 -2.046640 0.528360 24 1 0 0.976874 1.400985 -0.695046 25 1 0 0.767847 -0.282094 -1.214189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1730994 0.6528581 0.6283455 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.4230998990 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.85D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.004155 0.000438 0.000457 Ang= -0.48 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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 1.31D-15 for 1444 577. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 257. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 1521 1511. Error on total polarization charges = 0.00863 SCF Done: E(RB3LYP) = -774.494701257 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000012007 -0.000043070 0.000233206 2 6 0.000109236 -0.000080412 0.000120908 3 6 -0.000036836 0.000208950 -0.000043967 4 6 0.000059505 -0.000000758 0.000018598 5 1 -0.000009835 -0.000024017 0.000004097 6 1 0.000011007 -0.000012220 -0.000016167 7 1 0.000021957 0.000029553 0.000057348 8 6 0.000084166 -0.000000064 0.000006463 9 1 -0.000001176 0.000004874 0.000011018 10 1 -0.000024202 -0.000025296 -0.000038945 11 1 0.000009237 -0.000007388 -0.000027406 12 17 -0.000163546 -0.000212901 0.000094524 13 1 0.000009644 -0.000060721 -0.000008493 14 1 -0.000013632 0.000019597 -0.000016930 15 6 0.000598115 0.000211263 -0.000554248 16 6 -0.000335780 -0.000736954 0.000502005 17 1 0.000069597 0.000108868 -0.000114999 18 1 0.000049846 0.000110860 -0.000074737 19 1 -0.000049807 -0.000020939 -0.000281510 20 6 -0.000162420 0.000302861 0.000438208 21 1 -0.000046196 -0.000006426 -0.000076946 22 1 0.000092877 0.000164310 -0.000108953 23 1 -0.000187476 -0.000113368 0.000004025 24 1 0.000033950 0.000141185 -0.000069973 25 1 -0.000106225 0.000042214 -0.000057124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736954 RMS 0.000180689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521792 RMS 0.000102532 Search for a local minimum. Step number 14 out of a maximum of 133 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 9 10 11 12 13 14 DE= -1.42D-05 DEPred=-2.77D-05 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 2.3946D+00 2.8038D-01 Trust test= 5.10D-01 RLast= 9.35D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00240 0.00246 0.00263 Eigenvalues --- 0.00339 0.00475 0.01967 0.03013 0.03368 Eigenvalues --- 0.03453 0.04849 0.05216 0.05329 0.05400 Eigenvalues --- 0.05658 0.05678 0.05686 0.06413 0.06872 Eigenvalues --- 0.07249 0.07408 0.07601 0.08717 0.09940 Eigenvalues --- 0.12418 0.13107 0.13501 0.14847 0.15789 Eigenvalues --- 0.15893 0.16000 0.16001 0.16009 0.16011 Eigenvalues --- 0.16025 0.16058 0.16203 0.16721 0.17619 Eigenvalues --- 0.18807 0.19049 0.23173 0.24582 0.25287 Eigenvalues --- 0.26709 0.28209 0.28496 0.28589 0.28991 Eigenvalues --- 0.31048 0.33290 0.34173 0.34510 0.34692 Eigenvalues --- 0.34778 0.34789 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34818 0.34840 0.34866 Eigenvalues --- 0.34945 0.35385 0.35699 0.39687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.61347087D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69974 0.51398 -0.05108 -0.12091 -0.04173 Iteration 1 RMS(Cart)= 0.00798166 RMS(Int)= 0.00002497 Iteration 2 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92554 0.00013 -0.00082 0.00108 0.00027 2.92581 R2 2.77552 0.00008 -0.00017 0.00010 -0.00007 2.77544 R3 2.06227 -0.00008 0.00010 -0.00042 -0.00032 2.06195 R4 2.09892 -0.00000 0.00074 -0.00067 0.00008 2.09900 R5 2.90890 -0.00002 0.00105 -0.00120 -0.00015 2.90875 R6 2.06442 -0.00006 -0.00001 -0.00005 -0.00006 2.06436 R7 2.07180 -0.00002 0.00003 -0.00019 -0.00017 2.07163 R8 2.88612 0.00004 0.00068 -0.00047 0.00020 2.88632 R9 2.88938 -0.00006 0.00045 -0.00045 -0.00000 2.88937 R10 3.54639 -0.00028 -0.00406 0.00078 -0.00327 3.54312 R11 2.06595 -0.00001 0.00005 -0.00009 -0.00004 2.06591 R12 2.07233 0.00001 -0.00010 0.00005 -0.00006 2.07227 R13 2.06509 -0.00006 0.00005 -0.00018 -0.00013 2.06496 R14 2.06578 0.00001 0.00012 -0.00015 -0.00003 2.06575 R15 2.06658 -0.00002 0.00011 -0.00018 -0.00008 2.06650 R16 2.07195 -0.00002 -0.00014 0.00006 -0.00008 2.07187 R17 2.76981 0.00041 0.00121 -0.00008 0.00113 2.77094 R18 2.76370 0.00052 0.00015 0.00145 0.00160 2.76530 R19 2.05927 -0.00001 0.00008 -0.00005 0.00003 2.05930 R20 2.08649 0.00009 -0.00016 0.00043 0.00027 2.08676 R21 2.07613 -0.00007 -0.00030 -0.00001 -0.00031 2.07581 R22 2.06835 0.00008 0.00018 0.00028 0.00046 2.06882 R23 2.09516 -0.00020 0.00040 -0.00129 -0.00089 2.09427 R24 2.06056 -0.00017 -0.00041 0.00011 -0.00030 2.06026 A1 2.02295 0.00014 0.00282 -0.00325 -0.00044 2.02251 A2 1.95639 -0.00005 0.00052 -0.00052 -0.00002 1.95637 A3 1.86911 0.00009 0.00118 -0.00114 0.00006 1.86917 A4 1.93215 -0.00003 -0.00007 0.00036 0.00025 1.93240 A5 1.79601 -0.00015 -0.00318 0.00252 -0.00066 1.79535 A6 1.87293 -0.00001 -0.00187 0.00275 0.00087 1.87380 A7 1.99743 0.00007 0.00050 -0.00054 -0.00003 1.99740 A8 1.92909 -0.00005 0.00008 -0.00067 -0.00059 1.92851 A9 1.89350 0.00000 0.00042 -0.00056 -0.00014 1.89336 A10 1.89345 -0.00002 -0.00094 0.00117 0.00023 1.89368 A11 1.87201 -0.00001 -0.00020 0.00094 0.00074 1.87275 A12 1.87374 0.00000 0.00011 -0.00030 -0.00019 1.87355 A13 1.98996 0.00007 -0.00034 0.00012 -0.00024 1.98973 A14 1.91307 0.00005 -0.00062 0.00033 -0.00030 1.91277 A15 1.87062 -0.00007 0.00049 -0.00033 0.00017 1.87078 A16 1.94818 -0.00009 -0.00105 0.00069 -0.00037 1.94780 A17 1.87084 0.00003 0.00078 -0.00026 0.00052 1.87137 A18 1.86479 0.00002 0.00097 -0.00066 0.00031 1.86510 A19 1.92635 0.00003 -0.00040 0.00069 0.00029 1.92663 A20 1.90259 0.00002 0.00005 0.00013 0.00017 1.90277 A21 1.96318 -0.00001 0.00010 -0.00035 -0.00025 1.96293 A22 1.88895 -0.00002 0.00026 -0.00043 -0.00017 1.88877 A23 1.88809 -0.00001 -0.00028 0.00023 -0.00005 1.88804 A24 1.89303 -0.00000 0.00028 -0.00029 -0.00001 1.89302 A25 1.93176 0.00002 -0.00009 0.00017 0.00008 1.93184 A26 1.94567 -0.00006 0.00002 -0.00055 -0.00053 1.94514 A27 1.90393 -0.00002 0.00003 0.00008 0.00011 1.90404 A28 1.89966 0.00002 -0.00031 0.00044 0.00012 1.89979 A29 1.88903 0.00001 0.00021 -0.00010 0.00011 1.88914 A30 1.89254 0.00003 0.00015 -0.00003 0.00012 1.89266 A31 2.07694 0.00017 -0.00064 0.00165 0.00098 2.07792 A32 2.12126 -0.00007 0.00132 -0.00183 -0.00053 2.12073 A33 2.08469 -0.00009 -0.00064 0.00024 -0.00042 2.08428 A34 1.98932 -0.00009 -0.00058 -0.00017 -0.00075 1.98857 A35 1.86939 -0.00019 -0.00091 -0.00066 -0.00157 1.86782 A36 1.91491 0.00047 0.00061 0.00263 0.00324 1.91815 A37 1.91082 -0.00005 -0.00056 -0.00123 -0.00181 1.90901 A38 1.94687 -0.00007 -0.00063 0.00175 0.00112 1.94799 A39 1.82352 -0.00008 0.00232 -0.00270 -0.00038 1.82315 A40 1.94570 -0.00009 0.00005 -0.00214 -0.00211 1.94359 A41 1.82867 0.00013 -0.00153 0.00385 0.00230 1.83096 A42 1.99959 0.00014 0.00038 0.00095 0.00132 2.00091 A43 1.83493 -0.00004 -0.00141 0.00053 -0.00092 1.83402 A44 1.95761 -0.00001 -0.00030 -0.00009 -0.00040 1.95721 A45 1.88365 -0.00013 0.00278 -0.00288 -0.00012 1.88353 D1 -2.96805 0.00004 0.00638 -0.00324 0.00315 -2.96490 D2 -0.82427 0.00003 0.00557 -0.00261 0.00297 -0.82130 D3 1.22579 0.00001 0.00601 -0.00369 0.00232 1.22811 D4 1.07389 0.00000 0.00355 -0.00034 0.00320 1.07709 D5 -3.06552 -0.00001 0.00274 0.00029 0.00302 -3.06249 D6 -1.01547 -0.00003 0.00317 -0.00079 0.00238 -1.01309 D7 -0.97579 -0.00001 0.00480 -0.00268 0.00212 -0.97368 D8 1.16799 -0.00002 0.00399 -0.00205 0.00194 1.16993 D9 -3.06515 -0.00005 0.00443 -0.00313 0.00130 -3.06385 D10 -2.39376 0.00012 0.01366 0.00138 0.01502 -2.37874 D11 0.77379 0.00006 0.01483 -0.00128 0.01354 0.78733 D12 -0.14068 0.00015 0.01673 -0.00188 0.01484 -0.12584 D13 3.02688 0.00009 0.01789 -0.00454 0.01336 3.04024 D14 1.85579 0.00004 0.01286 0.00274 0.01560 1.87140 D15 -1.25984 -0.00002 0.01403 0.00008 0.01412 -1.24571 D16 -0.97417 -0.00007 -0.00425 -0.00442 -0.00867 -0.98284 D17 3.11086 -0.00004 -0.00205 -0.00569 -0.00774 3.10312 D18 1.09322 -0.00004 -0.00315 -0.00490 -0.00805 1.08517 D19 -3.13712 -0.00004 -0.00399 -0.00407 -0.00806 3.13801 D20 0.94791 -0.00001 -0.00179 -0.00534 -0.00713 0.94078 D21 -1.06973 -0.00001 -0.00289 -0.00455 -0.00744 -1.07717 D22 1.12716 -0.00003 -0.00355 -0.00480 -0.00834 1.11882 D23 -1.07100 0.00001 -0.00134 -0.00607 -0.00741 -1.07841 D24 -3.08864 0.00000 -0.00244 -0.00528 -0.00772 -3.09635 D25 -3.10621 -0.00001 -0.00009 0.00219 0.00209 -3.10411 D26 -1.03377 -0.00001 0.00002 0.00214 0.00216 -1.03161 D27 1.06651 -0.00001 0.00048 0.00164 0.00212 1.06863 D28 -0.92663 0.00003 -0.00210 0.00328 0.00119 -0.92544 D29 1.14581 0.00003 -0.00199 0.00324 0.00126 1.14707 D30 -3.03710 0.00003 -0.00153 0.00274 0.00121 -3.03589 D31 1.10972 0.00002 -0.00103 0.00270 0.00167 1.11139 D32 -3.10103 0.00001 -0.00092 0.00266 0.00174 -3.09928 D33 -1.00075 0.00002 -0.00046 0.00216 0.00170 -0.99905 D34 -3.08624 0.00005 -0.00202 0.00393 0.00191 -3.08433 D35 -0.96916 0.00005 -0.00247 0.00423 0.00177 -0.96739 D36 1.12033 0.00004 -0.00225 0.00390 0.00166 1.12199 D37 0.97513 -0.00002 -0.00027 0.00301 0.00274 0.97787 D38 3.09222 -0.00001 -0.00072 0.00331 0.00259 3.09481 D39 -1.10148 -0.00003 -0.00050 0.00298 0.00248 -1.09900 D40 -1.06489 -0.00001 -0.00123 0.00335 0.00212 -1.06277 D41 1.05219 -0.00000 -0.00168 0.00366 0.00198 1.05417 D42 -3.14150 -0.00002 -0.00146 0.00332 0.00187 -3.13964 D43 3.08590 0.00013 0.00077 -0.00066 0.00010 3.08599 D44 -1.08102 -0.00012 -0.00097 -0.00279 -0.00376 -1.08478 D45 0.88848 -0.00008 0.00156 -0.00500 -0.00345 0.88503 D46 -0.08110 0.00019 -0.00037 0.00191 0.00154 -0.07956 D47 2.03517 -0.00006 -0.00212 -0.00022 -0.00232 2.03285 D48 -2.27852 -0.00002 0.00042 -0.00243 -0.00201 -2.28052 D49 2.53986 0.00003 -0.00885 -0.00300 -0.01187 2.52799 D50 -1.76761 0.00001 -0.01138 -0.00128 -0.01266 -1.78027 D51 0.29310 0.00001 -0.00880 -0.00177 -0.01056 0.28254 D52 -0.57566 -0.00003 -0.00767 -0.00570 -0.01337 -0.58904 D53 1.40005 -0.00005 -0.01020 -0.00397 -0.01416 1.38589 D54 -2.82242 -0.00005 -0.00762 -0.00446 -0.01207 -2.83449 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.025784 0.001800 NO RMS Displacement 0.007986 0.001200 NO Predicted change in Energy=-8.033213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163069 -0.241468 0.021588 2 6 0 0.001684 -0.077186 1.552278 3 6 0 1.462679 -0.043408 2.035630 4 6 0 2.280998 -1.266354 1.626200 5 1 0 3.294400 -1.199362 2.030782 6 1 0 1.807277 -2.166706 2.035445 7 1 0 2.353603 -1.376154 0.541428 8 6 0 1.497333 0.176330 3.548351 9 1 0 2.527959 0.261280 3.902708 10 1 0 0.949995 1.078939 3.833942 11 1 0 1.032971 -0.683006 4.046316 12 17 0 2.271763 1.454347 1.249814 13 1 0 -0.498041 0.831603 1.895409 14 1 0 -0.485948 -0.925116 2.047273 15 6 0 -1.521650 -0.047227 -0.501491 16 6 0 -2.040076 -0.984733 -1.502691 17 1 0 -3.073539 -0.795715 -1.792086 18 1 0 -1.389640 -0.901095 -2.391142 19 1 0 -1.899428 -2.017548 -1.156059 20 6 0 -2.354518 1.075453 -0.068753 21 1 0 -2.979964 1.446595 -0.887041 22 1 0 -3.064487 0.638814 0.661647 23 1 0 -1.811536 1.878499 0.430164 24 1 0 0.258256 -1.181577 -0.337945 25 1 0 0.406895 0.582227 -0.458432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548271 0.000000 3 C 2.595891 1.539245 0.000000 4 C 3.098166 2.571936 1.527375 0.000000 5 H 4.111996 3.511441 2.165976 1.093232 0.000000 6 H 3.412392 2.803517 2.151078 1.096598 1.774066 7 H 2.809160 2.870654 2.191482 1.092729 1.770460 8 C 3.920402 2.507098 1.528990 2.527872 2.724885 9 H 4.749472 3.467152 2.171091 2.752661 2.494998 10 H 4.185264 2.727986 2.180925 3.485125 3.733400 11 H 4.221837 2.766007 2.153275 2.784750 3.072957 12 Cl 3.211345 2.755056 1.874938 2.746628 2.949215 13 H 2.185154 1.092411 2.151681 3.492414 4.304155 14 H 2.162181 1.096262 2.138853 2.819527 3.790318 15 C 1.468701 2.557227 3.917042 4.524762 5.561848 16 C 2.529629 3.784873 5.067061 5.342373 6.402197 17 H 3.473822 4.599788 5.982863 6.370027 7.438272 18 H 2.785830 4.262062 5.335509 5.453992 6.448457 19 H 2.748863 3.835925 5.038637 5.077521 6.148270 20 C 2.558298 3.083506 4.500141 5.463052 6.441514 21 H 3.407354 4.142754 5.522608 6.430723 7.408267 22 H 3.098838 3.272199 4.780009 5.756234 6.759353 23 H 2.716365 2.893373 4.122103 5.298059 6.172988 24 H 1.091138 2.204189 2.894809 2.820734 3.850890 25 H 1.110744 2.154524 2.779648 3.357857 4.208079 6 7 8 9 10 6 H 0.000000 7 H 1.776381 0.000000 8 C 2.806202 3.490701 0.000000 9 H 3.146612 3.742966 1.093150 0.000000 10 H 3.808377 4.340305 1.093546 1.778557 0.000000 11 H 2.616203 3.809037 1.096385 1.774061 1.776637 12 Cl 3.734299 2.918946 2.741594 2.920083 2.926724 13 H 3.784700 3.852185 2.672660 3.675757 2.432261 14 H 2.607789 3.245620 2.720261 3.732802 3.044726 15 C 4.691481 4.227447 5.056229 5.990950 5.115981 16 C 5.358880 4.861692 6.274899 7.185947 6.455922 17 H 6.352320 5.935997 7.096338 8.057587 7.166265 18 H 5.605062 4.778861 6.691265 7.504082 6.938739 19 H 4.893629 4.623972 6.203431 7.098305 6.527446 20 C 5.679769 5.343135 5.359908 6.346177 5.113790 21 H 6.671922 6.201240 6.429033 7.394856 6.153652 22 H 5.787257 5.781889 5.418224 6.474756 5.135487 23 H 5.660071 5.287109 4.854799 5.788365 4.455452 24 H 3.000488 2.280710 4.299130 5.021606 4.795110 25 H 3.967004 2.936775 4.172303 4.860191 4.355015 11 12 13 14 15 11 H 0.000000 12 Cl 3.731395 0.000000 13 H 3.043754 2.911429 0.000000 14 H 2.522282 3.728640 1.763312 0.000000 15 C 5.254793 4.439795 2.750500 2.887831 0.000000 16 C 6.350287 5.667218 4.150185 3.875709 1.466317 17 H 7.138842 6.548908 4.783198 4.631744 2.152726 18 H 6.881677 5.675433 4.708685 4.529543 2.077811 19 H 6.119205 5.936423 4.403749 3.667788 2.110294 20 C 5.612580 4.825418 2.713652 3.459971 1.463332 21 H 6.706479 5.669820 3.778914 4.522757 2.122930 22 H 5.476527 5.430157 2.854117 3.318840 2.050338 23 H 5.265841 4.186295 2.228947 3.497496 2.158804 24 H 4.480011 3.677402 3.100443 2.511747 2.116970 25 H 4.720757 2.675151 2.534101 3.057419 2.029126 16 17 18 19 20 16 C 0.000000 17 H 1.089735 0.000000 18 H 1.104268 1.790388 0.000000 19 H 1.098473 1.809956 1.741201 0.000000 20 C 2.529707 2.643509 3.198628 3.309984 0.000000 21 H 2.678389 2.419880 3.209844 3.638711 1.094771 22 H 2.893040 2.842316 3.807355 3.423109 1.108240 23 H 3.462117 3.698982 3.982952 4.207494 1.090243 24 H 2.584127 3.655718 2.647612 2.454334 3.463125 25 H 3.087638 3.973762 3.027069 3.544663 2.832053 21 22 23 24 25 21 H 0.000000 22 H 1.748739 0.000000 23 H 1.812952 1.777720 0.000000 24 H 4.206526 3.918370 3.773339 0.000000 25 H 3.521598 3.648050 2.718706 1.774152 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014434 0.363533 -0.353266 2 6 0 -0.037737 0.094319 0.750186 3 6 0 -1.497221 0.278494 0.297128 4 6 0 -1.798674 1.659631 -0.281199 5 1 0 -2.856004 1.738465 -0.547646 6 1 0 -1.578577 2.420476 0.477220 7 1 0 -1.205348 1.877723 -1.172523 8 6 0 -2.439611 -0.066661 1.450636 9 1 0 -3.482690 0.002168 1.130910 10 1 0 -2.252683 -1.074426 1.831833 11 1 0 -2.283233 0.647688 2.267527 12 17 0 -1.818110 -0.973990 -1.060704 13 1 0 0.076453 -0.916179 1.149207 14 1 0 0.137996 0.793606 1.575962 15 6 0 2.394451 -0.022212 -0.031029 16 6 0 3.487778 0.893896 -0.370835 17 1 0 4.469604 0.550278 -0.046078 18 1 0 3.484315 1.007920 -1.469194 19 1 0 3.264795 1.899807 0.010038 20 6 0 2.702969 -1.309798 0.592091 21 1 0 3.653928 -1.711489 0.227610 22 1 0 2.879945 -1.074353 1.660474 23 1 0 1.899297 -2.044606 0.539213 24 1 0 0.975629 1.392201 -0.715092 25 1 0 0.766101 -0.298661 -1.209760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1732430 0.6536983 0.6284744 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.5077310257 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.85D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003522 0.000123 -0.000462 Ang= 0.41 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= 8968323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1707. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1727 1649. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1717. Iteration 1 A^-1*A deviation from orthogonality is 6.55D-13 for 1144 1130. Error on total polarization charges = 0.00863 SCF Done: E(RB3LYP) = -774.494714223 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 -0.000048543 0.000045832 -0.000345115 2 6 -0.000118520 0.000040508 0.000115235 3 6 -0.000032944 -0.000040200 0.000048424 4 6 0.000016170 -0.000022240 -0.000016315 5 1 0.000007674 0.000019336 0.000005231 6 1 0.000005897 0.000006459 -0.000013807 7 1 -0.000002774 0.000008427 -0.000020648 8 6 0.000023416 -0.000005476 0.000028976 9 1 0.000002328 -0.000016442 0.000009478 10 1 -0.000011017 0.000002872 0.000018963 11 1 -0.000014036 -0.000017176 -0.000003627 12 17 0.000071498 0.000117278 0.000025617 13 1 0.000008910 0.000018250 -0.000025879 14 1 -0.000005837 -0.000029196 0.000014747 15 6 0.000145286 -0.000135594 -0.000051136 16 6 -0.000152476 -0.000062071 0.000272680 17 1 0.000001889 -0.000007157 -0.000026654 18 1 0.000071474 0.000093130 -0.000060565 19 1 0.000024363 0.000051821 -0.000050369 20 6 0.000055656 0.000084406 0.000229031 21 1 -0.000048170 0.000014538 -0.000040558 22 1 -0.000030054 -0.000048802 -0.000102622 23 1 0.000002018 -0.000067886 -0.000108421 24 1 0.000045500 -0.000012601 0.000010059 25 1 -0.000017705 -0.000038014 0.000087277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345115 RMS 0.000078371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195864 RMS 0.000048447 Search for a local minimum. Step number 15 out of a maximum of 133 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 9 10 11 12 13 14 15 DE= -1.30D-05 DEPred=-8.03D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 2.3946D+00 1.6324D-01 Trust test= 1.61D+00 RLast= 5.44D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00125 0.00237 0.00242 0.00247 0.00301 Eigenvalues --- 0.00346 0.00490 0.01981 0.02982 0.03418 Eigenvalues --- 0.03493 0.04858 0.05327 0.05334 0.05401 Eigenvalues --- 0.05642 0.05680 0.05686 0.06165 0.06911 Eigenvalues --- 0.07263 0.07423 0.07655 0.08739 0.09967 Eigenvalues --- 0.12423 0.13200 0.14132 0.14864 0.15811 Eigenvalues --- 0.15960 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16022 0.16078 0.16238 0.16470 0.17926 Eigenvalues --- 0.18903 0.19438 0.23617 0.24596 0.25149 Eigenvalues --- 0.26594 0.28158 0.28523 0.28607 0.28814 Eigenvalues --- 0.31263 0.33192 0.34250 0.34506 0.34643 Eigenvalues --- 0.34770 0.34792 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34825 0.34842 0.34906 Eigenvalues --- 0.35044 0.35130 0.35666 0.42491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-8.40602403D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63224 0.35384 0.18820 -0.07280 -0.14847 RFO-DIIS coefs: 0.04699 Iteration 1 RMS(Cart)= 0.00701756 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92581 0.00017 -0.00012 0.00052 0.00040 2.92621 R2 2.77544 -0.00009 0.00101 -0.00127 -0.00026 2.77519 R3 2.06195 0.00003 -0.00002 -0.00003 -0.00005 2.06190 R4 2.09900 -0.00008 -0.00003 -0.00006 -0.00010 2.09891 R5 2.90875 0.00010 -0.00032 0.00051 0.00019 2.90894 R6 2.06436 0.00000 -0.00005 0.00006 0.00001 2.06437 R7 2.07163 0.00003 0.00013 -0.00013 -0.00000 2.07163 R8 2.88632 0.00003 -0.00047 0.00055 0.00009 2.88641 R9 2.88937 0.00004 -0.00030 0.00034 0.00005 2.88942 R10 3.54312 0.00011 0.00078 -0.00162 -0.00084 3.54228 R11 2.06591 0.00001 -0.00005 0.00006 0.00001 2.06592 R12 2.07227 -0.00001 0.00000 -0.00002 -0.00002 2.07225 R13 2.06496 0.00002 -0.00003 0.00002 -0.00000 2.06496 R14 2.06575 0.00001 -0.00002 0.00003 0.00001 2.06577 R15 2.06650 0.00001 -0.00008 0.00009 0.00001 2.06651 R16 2.07187 0.00001 -0.00000 -0.00000 -0.00001 2.07186 R17 2.77094 -0.00012 0.00009 -0.00010 -0.00001 2.77093 R18 2.76530 -0.00000 0.00013 0.00018 0.00031 2.76561 R19 2.05930 0.00001 -0.00010 0.00012 0.00002 2.05932 R20 2.08676 0.00009 -0.00001 0.00023 0.00022 2.08698 R21 2.07581 -0.00006 0.00021 -0.00034 -0.00013 2.07568 R22 2.06882 0.00006 -0.00041 0.00063 0.00022 2.06904 R23 2.09427 -0.00004 0.00027 -0.00057 -0.00030 2.09397 R24 2.06026 -0.00009 0.00046 -0.00060 -0.00014 2.06012 A1 2.02251 -0.00020 0.00151 -0.00231 -0.00081 2.02170 A2 1.95637 0.00002 -0.00021 0.00006 -0.00016 1.95621 A3 1.86917 0.00002 -0.00026 0.00011 -0.00014 1.86903 A4 1.93240 0.00009 -0.00013 0.00050 0.00036 1.93277 A5 1.79535 0.00009 -0.00021 0.00057 0.00036 1.79571 A6 1.87380 -0.00001 -0.00088 0.00140 0.00052 1.87432 A7 1.99740 0.00007 -0.00015 0.00038 0.00023 1.99763 A8 1.92851 -0.00000 0.00010 -0.00020 -0.00010 1.92841 A9 1.89336 -0.00005 0.00008 -0.00047 -0.00039 1.89297 A10 1.89368 -0.00002 0.00001 0.00022 0.00023 1.89391 A11 1.87275 -0.00003 0.00001 -0.00000 0.00000 1.87275 A12 1.87355 0.00002 -0.00004 0.00005 0.00002 1.87357 A13 1.98973 -0.00006 -0.00003 -0.00013 -0.00016 1.98957 A14 1.91277 0.00003 0.00040 -0.00056 -0.00015 1.91261 A15 1.87078 0.00005 0.00004 0.00042 0.00046 1.87124 A16 1.94780 0.00001 0.00004 -0.00026 -0.00022 1.94758 A17 1.87137 0.00001 -0.00018 0.00036 0.00018 1.87154 A18 1.86510 -0.00004 -0.00031 0.00026 -0.00006 1.86504 A19 1.92663 -0.00001 0.00006 0.00001 0.00007 1.92670 A20 1.90277 0.00000 0.00003 0.00003 0.00006 1.90282 A21 1.96293 -0.00000 -0.00001 -0.00005 -0.00006 1.96287 A22 1.88877 0.00001 -0.00006 0.00004 -0.00002 1.88875 A23 1.88804 0.00001 -0.00006 0.00004 -0.00002 1.88802 A24 1.89302 -0.00000 0.00005 -0.00007 -0.00002 1.89300 A25 1.93184 -0.00000 0.00020 -0.00019 0.00001 1.93185 A26 1.94514 0.00002 -0.00004 -0.00002 -0.00006 1.94508 A27 1.90404 -0.00002 -0.00006 0.00004 -0.00002 1.90403 A28 1.89979 -0.00000 0.00002 0.00001 0.00004 1.89982 A29 1.88914 0.00000 -0.00013 0.00014 0.00001 1.88915 A30 1.89266 -0.00000 0.00000 0.00003 0.00003 1.89269 A31 2.07792 0.00013 -0.00057 0.00108 0.00053 2.07846 A32 2.12073 -0.00005 0.00015 -0.00049 -0.00032 2.12041 A33 2.08428 -0.00008 0.00039 -0.00061 -0.00020 2.08407 A34 1.98857 0.00004 0.00022 -0.00013 0.00008 1.98865 A35 1.86782 -0.00012 0.00090 -0.00169 -0.00079 1.86703 A36 1.91815 0.00003 -0.00053 0.00141 0.00088 1.91903 A37 1.90901 0.00001 0.00056 -0.00109 -0.00053 1.90849 A38 1.94799 -0.00000 -0.00030 0.00073 0.00042 1.94841 A39 1.82315 0.00003 -0.00087 0.00070 -0.00016 1.82298 A40 1.94359 0.00000 0.00074 -0.00140 -0.00067 1.94292 A41 1.83096 -0.00003 0.00108 -0.00018 0.00091 1.83187 A42 2.00091 -0.00006 -0.00075 0.00081 0.00006 2.00096 A43 1.83402 -0.00002 0.00084 -0.00121 -0.00036 1.83366 A44 1.95721 0.00001 -0.00011 -0.00016 -0.00028 1.95694 A45 1.88353 0.00010 -0.00169 0.00213 0.00044 1.88397 D1 -2.96490 -0.00003 0.00470 -0.00455 0.00015 -2.96475 D2 -0.82130 -0.00001 0.00467 -0.00413 0.00055 -0.82075 D3 1.22811 -0.00001 0.00474 -0.00446 0.00028 1.22839 D4 1.07709 -0.00001 0.00375 -0.00324 0.00051 1.07760 D5 -3.06249 0.00001 0.00372 -0.00281 0.00091 -3.06158 D6 -1.01309 0.00001 0.00379 -0.00314 0.00064 -1.01244 D7 -0.97368 -0.00002 0.00511 -0.00505 0.00006 -0.97362 D8 1.16993 0.00001 0.00508 -0.00462 0.00046 1.17038 D9 -3.06385 0.00000 0.00514 -0.00495 0.00019 -3.06366 D10 -2.37874 0.00004 0.00691 0.00019 0.00710 -2.37164 D11 0.78733 0.00003 0.00584 0.00085 0.00668 0.79402 D12 -0.12584 -0.00001 0.00779 -0.00129 0.00650 -0.11934 D13 3.04024 -0.00002 0.00673 -0.00063 0.00608 3.04632 D14 1.87140 0.00006 0.00660 0.00083 0.00744 1.87883 D15 -1.24571 0.00005 0.00554 0.00149 0.00702 -1.23870 D16 -0.98284 0.00005 0.00444 0.00024 0.00468 -0.97816 D17 3.10312 0.00005 0.00406 0.00115 0.00521 3.10833 D18 1.08517 0.00006 0.00421 0.00090 0.00511 1.09028 D19 3.13801 0.00002 0.00441 0.00006 0.00447 -3.14071 D20 0.94078 0.00002 0.00404 0.00096 0.00500 0.94578 D21 -1.07717 0.00003 0.00419 0.00071 0.00490 -1.07226 D22 1.11882 0.00002 0.00445 -0.00012 0.00433 1.12315 D23 -1.07841 0.00002 0.00407 0.00079 0.00486 -1.07354 D24 -3.09635 0.00003 0.00422 0.00054 0.00477 -3.09159 D25 -3.10411 0.00001 -0.00040 0.00071 0.00031 -3.10380 D26 -1.03161 0.00001 -0.00042 0.00078 0.00036 -1.03125 D27 1.06863 0.00001 -0.00035 0.00068 0.00033 1.06896 D28 -0.92544 0.00001 0.00017 -0.00037 -0.00020 -0.92564 D29 1.14707 0.00002 0.00014 -0.00030 -0.00015 1.14691 D30 -3.03589 0.00001 0.00021 -0.00040 -0.00018 -3.03607 D31 1.11139 -0.00003 -0.00030 0.00002 -0.00028 1.11111 D32 -3.09928 -0.00002 -0.00033 0.00009 -0.00024 -3.09952 D33 -0.99905 -0.00003 -0.00025 -0.00001 -0.00027 -0.99932 D34 -3.08433 -0.00004 -0.00212 0.00097 -0.00115 -3.08547 D35 -0.96739 -0.00003 -0.00198 0.00084 -0.00114 -0.96853 D36 1.12199 -0.00004 -0.00203 0.00089 -0.00115 1.12084 D37 0.97787 0.00000 -0.00244 0.00177 -0.00066 0.97721 D38 3.09481 0.00001 -0.00230 0.00164 -0.00065 3.09415 D39 -1.09900 0.00001 -0.00235 0.00169 -0.00067 -1.09966 D40 -1.06277 0.00001 -0.00205 0.00133 -0.00072 -1.06349 D41 1.05417 0.00002 -0.00191 0.00119 -0.00071 1.05346 D42 -3.13964 0.00002 -0.00196 0.00124 -0.00072 -3.14036 D43 3.08599 0.00001 -0.00298 -0.00214 -0.00511 3.08088 D44 -1.08478 -0.00004 -0.00150 -0.00479 -0.00628 -1.09106 D45 0.88503 -0.00005 -0.00230 -0.00416 -0.00645 0.87858 D46 -0.07956 0.00002 -0.00191 -0.00279 -0.00470 -0.08426 D47 2.03285 -0.00003 -0.00042 -0.00543 -0.00587 2.02698 D48 -2.28052 -0.00004 -0.00123 -0.00481 -0.00605 -2.28657 D49 2.52799 -0.00000 -0.00552 0.00014 -0.00537 2.52262 D50 -1.78027 -0.00004 -0.00359 -0.00201 -0.00561 -1.78588 D51 0.28254 0.00004 -0.00536 0.00093 -0.00443 0.27810 D52 -0.58904 -0.00001 -0.00659 0.00078 -0.00580 -0.59484 D53 1.38589 -0.00005 -0.00466 -0.00137 -0.00604 1.37985 D54 -2.83449 0.00003 -0.00643 0.00157 -0.00486 -2.83935 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.020589 0.001800 NO RMS Displacement 0.007018 0.001200 NO Predicted change in Energy=-3.058712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162370 -0.241378 0.021218 2 6 0 0.001548 -0.076653 1.552162 3 6 0 1.462263 -0.042055 2.036617 4 6 0 2.283066 -1.261790 1.622440 5 1 0 3.296043 -1.194890 2.028114 6 1 0 1.810607 -2.164793 2.027246 7 1 0 2.356717 -1.366602 0.537247 8 6 0 1.495279 0.170625 3.550407 9 1 0 2.525490 0.254951 3.906140 10 1 0 0.946738 1.071342 3.839650 11 1 0 1.031316 -0.691510 4.043882 12 17 0 2.269244 1.460460 1.258824 13 1 0 -0.499146 0.831797 1.894792 14 1 0 -0.485942 -0.924922 2.046713 15 6 0 -1.521003 -0.047486 -0.501475 16 6 0 -2.043479 -0.990028 -1.495809 17 1 0 -3.078468 -0.803208 -1.781191 18 1 0 -1.397545 -0.908537 -2.387882 19 1 0 -1.899550 -2.021415 -1.146506 20 6 0 -2.350682 1.079970 -0.074513 21 1 0 -2.972131 1.450587 -0.896231 22 1 0 -3.064909 0.649357 0.655071 23 1 0 -1.805847 1.882783 0.422594 24 1 0 0.259150 -1.181623 -0.337642 25 1 0 0.407527 0.582451 -0.458536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548481 0.000000 3 C 2.596343 1.539345 0.000000 4 C 3.096016 2.571929 1.527421 0.000000 5 H 4.110649 3.511507 2.166067 1.093237 0.000000 6 H 3.408271 2.803343 2.151151 1.096586 1.774044 7 H 2.806816 2.870687 2.191479 1.092727 1.770452 8 C 3.920807 2.507063 1.529014 2.527742 2.724841 9 H 4.750111 3.467197 2.171124 2.752191 2.494548 10 H 4.187335 2.728347 2.180904 3.485010 3.733189 11 H 4.220111 2.765347 2.153281 2.784866 3.073386 12 Cl 3.215691 2.755215 1.874495 2.746462 2.949069 13 H 2.185269 1.092415 2.151943 3.492562 4.304497 14 H 2.162073 1.096260 2.138939 2.821506 3.791654 15 C 1.468565 2.556645 3.916863 4.522885 5.560511 16 C 2.529905 3.782396 5.066253 5.340068 6.400820 17 H 3.473897 4.596262 5.981075 6.367186 7.436303 18 H 2.788282 4.263031 5.339053 5.454757 6.450797 19 H 2.747709 3.831329 5.035069 5.073299 6.144553 20 C 2.558092 3.084937 4.500485 5.462153 6.440616 21 H 3.405762 4.143653 5.522086 6.427892 7.405427 22 H 3.101598 3.276434 4.783514 5.761001 6.763742 23 H 2.715544 2.895166 4.121967 5.295959 6.170822 24 H 1.091110 2.204240 2.895376 2.818614 3.849636 25 H 1.110694 2.154563 2.779975 3.354002 4.205459 6 7 8 9 10 6 H 0.000000 7 H 1.776356 0.000000 8 C 2.805999 3.490598 0.000000 9 H 3.145864 3.742640 1.093156 0.000000 10 H 3.808365 4.340215 1.093549 1.778586 0.000000 11 H 2.616234 3.809058 1.096383 1.774067 1.776656 12 Cl 3.734070 2.919007 2.741177 2.920136 2.925935 13 H 3.785770 3.851213 2.675059 3.677865 2.435248 14 H 2.609942 3.248735 2.717822 3.730722 3.041753 15 C 4.687968 4.225604 5.056014 5.991046 5.117312 16 C 5.352192 4.861774 6.271700 7.183766 6.454283 17 H 6.345168 5.935808 7.091788 8.054177 7.163105 18 H 5.600336 4.781285 6.693004 7.507237 6.942459 19 H 4.884518 4.623809 6.196039 7.091688 6.521369 20 C 5.679983 5.340372 5.362684 6.348488 5.117981 21 H 6.670253 6.195808 6.431847 7.397036 6.158728 22 H 5.794218 5.785500 5.422866 6.479009 5.139351 23 H 5.660081 5.281911 4.859232 5.791839 4.462223 24 H 2.994384 2.280228 4.298083 5.020928 4.795664 25 H 3.961703 2.930825 4.174258 4.862449 4.359376 11 12 13 14 15 11 H 0.000000 12 Cl 3.730950 0.000000 13 H 3.046534 2.909236 0.000000 14 H 2.518976 3.728520 1.763325 0.000000 15 C 5.252559 4.442806 2.749441 2.886955 0.000000 16 C 6.342843 5.673841 4.147311 3.870352 1.466311 17 H 7.129816 6.554686 4.779016 4.624808 2.152786 18 H 6.878521 5.688229 4.709265 4.527352 2.077301 19 H 6.107270 5.940362 4.399028 3.660223 2.110867 20 C 5.615802 4.823513 2.714395 3.463588 1.463496 21 H 6.709761 5.667131 3.779996 4.526047 2.122694 22 H 5.482794 5.429143 2.855405 3.326574 2.051057 23 H 5.271641 4.181388 2.231458 3.501873 2.158930 24 H 4.475958 3.683719 3.100425 2.511216 2.117086 25 H 4.720578 2.680711 2.534241 3.057242 2.029259 16 17 18 19 20 16 C 0.000000 17 H 1.089747 0.000000 18 H 1.104384 1.790160 0.000000 19 H 1.098403 1.810167 1.741127 0.000000 20 C 2.529693 2.643630 3.195983 3.312292 0.000000 21 H 2.679271 2.423645 3.204654 3.642509 1.094887 22 H 2.890880 2.836459 3.803511 3.425896 1.108079 23 H 3.462627 3.700106 3.982079 4.208755 1.090170 24 H 2.584600 3.656053 2.650037 2.453466 3.463418 25 H 3.091287 3.977642 3.033761 3.546269 2.828908 21 22 23 24 25 21 H 0.000000 22 H 1.748461 0.000000 23 H 1.812819 1.777814 0.000000 24 H 4.204965 3.922669 3.772632 0.000000 25 H 3.516722 3.647247 2.714089 1.774426 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015334 0.361341 -0.357946 2 6 0 -0.036891 0.100955 0.747864 3 6 0 -1.496592 0.282050 0.293926 4 6 0 -1.796101 1.656672 -0.300821 5 1 0 -2.853587 1.734360 -0.567010 6 1 0 -1.573638 2.426294 0.447973 7 1 0 -1.203395 1.862707 -1.195417 8 6 0 -2.438266 -0.046839 1.452791 9 1 0 -3.481621 0.020922 1.133718 10 1 0 -2.253386 -1.050483 1.845687 11 1 0 -2.278845 0.676792 2.260873 12 17 0 -1.821787 -0.986210 -1.047527 13 1 0 0.077368 -0.906355 1.154856 14 1 0 0.139453 0.806781 1.567925 15 6 0 2.394757 -0.022891 -0.031998 16 6 0 3.488663 0.893241 -0.369842 17 1 0 4.469140 0.552774 -0.037735 18 1 0 3.491537 1.000471 -1.469004 19 1 0 3.262169 1.901196 0.003275 20 6 0 2.702350 -1.309596 0.593781 21 1 0 3.651908 -1.713443 0.227689 22 1 0 2.882602 -1.072724 1.661133 23 1 0 1.897622 -2.043346 0.543846 24 1 0 0.977029 1.387354 -0.727202 25 1 0 0.766496 -0.307333 -1.209178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1737770 0.6539367 0.6278386 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.4810351086 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.85D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 0.004594 -0.000166 0.000281 Ang= 0.53 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= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 786. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1514 889. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 786. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-13 for 1145 1128. Error on total polarization charges = 0.00863 SCF Done: E(RB3LYP) = -774.494722135 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000147983 0.000163348 -0.000514495 2 6 -0.000148390 0.000040395 0.000192811 3 6 -0.000058367 -0.000151054 0.000050918 4 6 0.000015560 -0.000017239 -0.000020496 5 1 0.000002002 0.000028659 0.000007666 6 1 0.000007977 0.000005948 -0.000017990 7 1 0.000011078 0.000014937 -0.000022718 8 6 -0.000022167 -0.000001966 0.000043405 9 1 -0.000003074 -0.000002699 -0.000001714 10 1 -0.000019054 -0.000000016 0.000028971 11 1 -0.000014155 -0.000014065 0.000016919 12 17 0.000057345 0.000136977 -0.000077169 13 1 0.000019012 0.000015900 -0.000008592 14 1 0.000001933 -0.000032211 0.000011352 15 6 -0.000055393 -0.000186647 0.000034110 16 6 -0.000092205 -0.000044447 0.000255375 17 1 -0.000011238 0.000007373 -0.000030383 18 1 0.000062692 0.000114184 -0.000052568 19 1 0.000024881 0.000063750 -0.000027792 20 6 0.000130299 0.000073353 0.000195843 21 1 -0.000050720 -0.000001118 -0.000031527 22 1 -0.000062161 -0.000096454 -0.000100242 23 1 0.000031773 -0.000030476 -0.000121301 24 1 0.000006983 -0.000034816 0.000055252 25 1 0.000017406 -0.000051616 0.000134367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514495 RMS 0.000097348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307362 RMS 0.000057277 Search for a local minimum. Step number 16 out of a maximum of 133 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 9 10 11 12 13 14 15 16 DE= -7.91D-06 DEPred=-3.06D-06 R= 2.59D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 2.3946D+00 8.8948D-02 Trust test= 2.59D+00 RLast= 2.96D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00049 0.00227 0.00239 0.00246 0.00313 Eigenvalues --- 0.00338 0.00525 0.02004 0.03151 0.03439 Eigenvalues --- 0.03756 0.04855 0.05256 0.05354 0.05401 Eigenvalues --- 0.05677 0.05683 0.05693 0.06015 0.06888 Eigenvalues --- 0.07254 0.07614 0.07752 0.08855 0.10077 Eigenvalues --- 0.12421 0.13194 0.14687 0.14837 0.15790 Eigenvalues --- 0.15947 0.16000 0.16007 0.16011 0.16014 Eigenvalues --- 0.16026 0.16105 0.16217 0.16349 0.18249 Eigenvalues --- 0.19000 0.19909 0.24377 0.24552 0.25194 Eigenvalues --- 0.26599 0.28295 0.28537 0.28662 0.29680 Eigenvalues --- 0.31198 0.33716 0.34320 0.34513 0.34555 Eigenvalues --- 0.34753 0.34792 0.34808 0.34813 0.34813 Eigenvalues --- 0.34814 0.34819 0.34825 0.34827 0.34898 Eigenvalues --- 0.34950 0.35450 0.36241 0.44518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-2.01502127D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.70280 -0.07107 -0.04603 -0.13697 RFO-DIIS coefs: -0.10754 0.06441 Iteration 1 RMS(Cart)= 0.02375203 RMS(Int)= 0.00015249 Iteration 2 RMS(Cart)= 0.00027777 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92621 0.00017 0.00140 0.00029 0.00169 2.92789 R2 2.77519 -0.00003 0.00052 -0.00085 -0.00032 2.77486 R3 2.06190 0.00002 -0.00045 0.00017 -0.00028 2.06162 R4 2.09891 -0.00009 -0.00050 -0.00007 -0.00057 2.09833 R5 2.90894 -0.00001 -0.00067 0.00049 -0.00018 2.90876 R6 2.06437 0.00000 -0.00006 0.00004 -0.00002 2.06435 R7 2.07163 0.00003 -0.00001 -0.00001 -0.00002 2.07161 R8 2.88641 0.00002 -0.00063 0.00072 0.00009 2.88650 R9 2.88942 0.00007 -0.00040 0.00064 0.00024 2.88966 R10 3.54228 0.00017 -0.00242 0.00016 -0.00225 3.54003 R11 2.06592 0.00000 -0.00007 0.00006 -0.00001 2.06590 R12 2.07225 -0.00001 -0.00005 -0.00004 -0.00009 2.07215 R13 2.06496 0.00002 -0.00011 0.00010 -0.00002 2.06494 R14 2.06577 0.00000 -0.00008 0.00004 -0.00003 2.06573 R15 2.06651 0.00002 -0.00019 0.00017 -0.00002 2.06649 R16 2.07186 0.00002 -0.00001 0.00004 0.00002 2.07189 R17 2.77093 -0.00019 0.00000 -0.00034 -0.00034 2.77058 R18 2.76561 -0.00008 0.00167 -0.00049 0.00118 2.76679 R19 2.05932 0.00002 -0.00008 0.00023 0.00014 2.05947 R20 2.08698 0.00008 0.00078 0.00013 0.00091 2.08790 R21 2.07568 -0.00006 -0.00002 -0.00058 -0.00060 2.07508 R22 2.06904 0.00005 0.00024 0.00063 0.00086 2.06990 R23 2.09397 0.00001 -0.00135 0.00021 -0.00114 2.09282 R24 2.06012 -0.00006 0.00051 -0.00100 -0.00049 2.05963 A1 2.02170 -0.00031 -0.00176 -0.00243 -0.00419 2.01751 A2 1.95621 0.00004 -0.00118 0.00006 -0.00112 1.95509 A3 1.86903 0.00000 -0.00162 0.00079 -0.00083 1.86820 A4 1.93277 0.00013 0.00102 0.00042 0.00143 1.93419 A5 1.79571 0.00017 0.00198 0.00075 0.00272 1.79843 A6 1.87432 -0.00001 0.00206 0.00073 0.00279 1.87710 A7 1.99763 -0.00003 -0.00016 -0.00005 -0.00021 1.99742 A8 1.92841 0.00002 -0.00065 0.00019 -0.00045 1.92796 A9 1.89297 0.00000 -0.00104 0.00015 -0.00089 1.89208 A10 1.89391 -0.00001 0.00127 -0.00063 0.00064 1.89455 A11 1.87275 0.00001 0.00079 -0.00003 0.00076 1.87351 A12 1.87357 0.00001 -0.00019 0.00040 0.00021 1.87378 A13 1.98957 0.00002 -0.00064 0.00035 -0.00027 1.98930 A14 1.91261 -0.00003 -0.00010 -0.00030 -0.00039 1.91222 A15 1.87124 -0.00001 0.00112 -0.00060 0.00051 1.87176 A16 1.94758 0.00002 -0.00018 0.00014 -0.00002 1.94756 A17 1.87154 -0.00002 0.00035 -0.00024 0.00011 1.87165 A18 1.86504 0.00002 -0.00051 0.00064 0.00013 1.86516 A19 1.92670 -0.00003 0.00067 -0.00052 0.00015 1.92685 A20 1.90282 0.00001 0.00029 0.00010 0.00039 1.90321 A21 1.96287 -0.00000 -0.00038 -0.00001 -0.00039 1.96249 A22 1.88875 0.00001 -0.00042 0.00033 -0.00010 1.88865 A23 1.88802 0.00001 -0.00006 0.00005 -0.00001 1.88801 A24 1.89300 -0.00000 -0.00013 0.00008 -0.00004 1.89296 A25 1.93185 -0.00002 0.00035 -0.00040 -0.00005 1.93179 A26 1.94508 0.00002 -0.00056 0.00026 -0.00030 1.94478 A27 1.90403 0.00001 0.00008 0.00015 0.00022 1.90425 A28 1.89982 -0.00000 0.00026 -0.00009 0.00016 1.89999 A29 1.88915 0.00000 -0.00021 0.00022 0.00001 1.88915 A30 1.89269 -0.00002 0.00009 -0.00012 -0.00003 1.89266 A31 2.07846 0.00013 0.00138 0.00101 0.00241 2.08087 A32 2.12041 -0.00006 -0.00153 0.00000 -0.00150 2.11890 A33 2.08407 -0.00007 0.00011 -0.00102 -0.00089 2.08318 A34 1.98865 0.00003 0.00042 -0.00030 0.00011 1.98877 A35 1.86703 -0.00013 -0.00112 -0.00230 -0.00342 1.86361 A36 1.91903 0.00001 0.00313 0.00067 0.00379 1.92282 A37 1.90849 0.00002 -0.00144 -0.00085 -0.00229 1.90620 A38 1.94841 0.00002 0.00173 0.00040 0.00211 1.95053 A39 1.82298 0.00006 -0.00324 0.00248 -0.00076 1.82223 A40 1.94292 -0.00000 -0.00235 -0.00095 -0.00331 1.93962 A41 1.83187 -0.00007 0.00730 -0.00375 0.00356 1.83543 A42 2.00096 -0.00005 -0.00054 0.00138 0.00083 2.00179 A43 1.83366 -0.00002 0.00057 -0.00240 -0.00181 1.83185 A44 1.95694 0.00001 -0.00131 0.00035 -0.00097 1.95596 A45 1.88397 0.00015 -0.00299 0.00501 0.00202 1.88599 D1 -2.96475 -0.00002 0.00666 -0.00065 0.00601 -2.95874 D2 -0.82075 -0.00004 0.00772 -0.00137 0.00635 -0.81440 D3 1.22839 -0.00002 0.00650 -0.00068 0.00581 1.23420 D4 1.07760 0.00003 0.00790 0.00087 0.00877 1.08637 D5 -3.06158 0.00001 0.00896 0.00016 0.00911 -3.05247 D6 -1.01244 0.00003 0.00774 0.00084 0.00857 -1.00387 D7 -0.97362 0.00001 0.00706 -0.00054 0.00652 -0.96710 D8 1.17038 -0.00000 0.00811 -0.00126 0.00686 1.17724 D9 -3.06366 0.00002 0.00689 -0.00057 0.00632 -3.05734 D10 -2.37164 0.00003 0.02339 0.00321 0.02661 -2.34503 D11 0.79402 0.00004 0.02180 0.00400 0.02579 0.81981 D12 -0.11934 -0.00006 0.02112 0.00156 0.02268 -0.09665 D13 3.04632 -0.00005 0.01953 0.00235 0.02186 3.06818 D14 1.87883 0.00007 0.02493 0.00297 0.02792 1.90676 D15 -1.23870 0.00008 0.02335 0.00376 0.02710 -1.21160 D16 -0.97816 0.00003 0.00925 0.00030 0.00955 -0.96861 D17 3.10833 0.00001 0.01002 0.00008 0.01010 3.11843 D18 1.09028 0.00000 0.01006 -0.00019 0.00987 1.10016 D19 -3.14071 0.00003 0.00923 0.00057 0.00979 -3.13091 D20 0.94578 0.00001 0.01000 0.00035 0.01035 0.95613 D21 -1.07226 0.00000 0.01004 0.00008 0.01012 -1.06214 D22 1.12315 0.00002 0.00840 0.00043 0.00883 1.13198 D23 -1.07354 0.00000 0.00917 0.00022 0.00938 -1.06416 D24 -3.09159 -0.00000 0.00921 -0.00006 0.00915 -3.08243 D25 -3.10380 -0.00001 0.00112 0.00165 0.00276 -3.10104 D26 -1.03125 -0.00000 0.00118 0.00179 0.00297 -1.02828 D27 1.06896 0.00000 0.00098 0.00195 0.00293 1.07189 D28 -0.92564 -0.00001 0.00036 0.00164 0.00200 -0.92364 D29 1.14691 -0.00001 0.00043 0.00179 0.00221 1.14913 D30 -3.03607 -0.00000 0.00023 0.00195 0.00217 -3.03390 D31 1.11111 0.00001 -0.00014 0.00235 0.00221 1.11332 D32 -3.09952 0.00001 -0.00007 0.00249 0.00242 -3.09710 D33 -0.99932 0.00002 -0.00027 0.00265 0.00238 -0.99694 D34 -3.08547 0.00001 -0.00296 0.00211 -0.00085 -3.08632 D35 -0.96853 0.00001 -0.00277 0.00189 -0.00088 -0.96941 D36 1.12084 0.00001 -0.00296 0.00200 -0.00097 1.11987 D37 0.97721 -0.00001 -0.00195 0.00177 -0.00018 0.97703 D38 3.09415 -0.00001 -0.00176 0.00155 -0.00021 3.09394 D39 -1.09966 -0.00001 -0.00195 0.00166 -0.00029 -1.09996 D40 -1.06349 -0.00000 -0.00197 0.00160 -0.00037 -1.06386 D41 1.05346 -0.00000 -0.00179 0.00138 -0.00041 1.05305 D42 -3.14036 -0.00000 -0.00198 0.00148 -0.00049 -3.14085 D43 3.08088 0.00002 -0.01497 -0.00693 -0.02188 3.05900 D44 -1.09106 -0.00004 -0.01729 -0.00980 -0.02707 -1.11813 D45 0.87858 -0.00003 -0.02015 -0.00778 -0.02792 0.85066 D46 -0.08426 0.00001 -0.01339 -0.00769 -0.02108 -0.10535 D47 2.02698 -0.00004 -0.01570 -0.01056 -0.02627 2.00071 D48 -2.28657 -0.00004 -0.01856 -0.00853 -0.02712 -2.31369 D49 2.52262 0.00001 -0.02180 0.00021 -0.02157 2.50104 D50 -1.78588 -0.00006 -0.01823 -0.00505 -0.02328 -1.80916 D51 0.27810 0.00004 -0.01734 -0.00062 -0.01796 0.26014 D52 -0.59484 0.00001 -0.02343 0.00097 -0.02244 -0.61728 D53 1.37985 -0.00006 -0.01986 -0.00429 -0.02415 1.35570 D54 -2.83935 0.00005 -0.01897 0.00015 -0.01883 -2.85818 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.079029 0.001800 NO RMS Displacement 0.023763 0.001200 NO Predicted change in Energy=-8.374076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159320 -0.243775 0.019263 2 6 0 0.000086 -0.082050 1.551906 3 6 0 1.459437 -0.039484 2.039525 4 6 0 2.292094 -1.246724 1.612431 5 1 0 3.302920 -1.176924 2.022931 6 1 0 1.825881 -2.159170 2.002918 7 1 0 2.370745 -1.335992 0.526208 8 6 0 1.487095 0.154914 3.556008 9 1 0 2.515706 0.243865 3.915173 10 1 0 0.929973 1.047258 3.854609 11 1 0 1.029500 -0.717084 4.037991 12 17 0 2.253863 1.478695 1.282372 13 1 0 -0.507613 0.822169 1.895388 14 1 0 -0.483547 -0.934991 2.042169 15 6 0 -1.518363 -0.048306 -0.501289 16 6 0 -2.057436 -1.005254 -1.472468 17 1 0 -3.098680 -0.825570 -1.739370 18 1 0 -1.430859 -0.926727 -2.379091 19 1 0 -1.899294 -2.032882 -1.119256 20 6 0 -2.334364 1.096720 -0.092989 21 1 0 -2.939107 1.468190 -0.927298 22 1 0 -3.066186 0.687568 0.630566 23 1 0 -1.782254 1.896437 0.400502 24 1 0 0.261476 -1.184510 -0.338713 25 1 0 0.412163 0.581059 -0.456153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549374 0.000000 3 C 2.596838 1.539249 0.000000 4 C 3.090877 2.571659 1.527468 0.000000 5 H 4.107622 3.511314 2.166213 1.093230 0.000000 6 H 3.397742 2.802029 2.151439 1.096536 1.773936 7 H 2.801993 2.871315 2.191243 1.092719 1.770433 8 C 3.921506 2.506746 1.529143 2.527866 2.724213 9 H 4.750965 3.466928 2.171185 2.752177 2.493778 10 H 4.190848 2.728088 2.180796 3.484981 3.732681 11 H 4.217522 2.764702 2.153568 2.785320 3.072517 12 Cl 3.222701 2.754647 1.873301 2.745598 2.949790 13 H 2.185724 1.092406 2.152325 3.492670 4.304974 14 H 2.162186 1.096251 2.139421 2.825957 3.794237 15 C 1.468394 2.553906 3.914474 4.519248 5.557899 16 C 2.531393 3.772604 5.063121 5.337913 6.401617 17 H 3.474351 4.581231 5.972806 6.361792 7.433630 18 H 2.799167 4.267766 5.353987 5.467634 6.469085 19 H 2.743107 3.814249 5.023206 5.064375 6.137510 20 C 2.557409 3.089472 4.497944 5.459332 6.436268 21 H 3.399120 4.145908 5.515642 6.417667 7.393469 22 H 3.113031 3.292903 4.795314 5.780719 6.780894 23 H 2.712889 2.901186 4.116156 5.286639 6.159287 24 H 1.090962 2.204128 2.898656 2.816778 3.850688 25 H 1.110389 2.154489 2.776736 3.339756 4.194382 6 7 8 9 10 6 H 0.000000 7 H 1.776280 0.000000 8 C 2.807463 3.490462 0.000000 9 H 3.147563 3.741930 1.093138 0.000000 10 H 3.809539 4.339811 1.093538 1.778667 0.000000 11 H 2.618273 3.809804 1.096395 1.774068 1.776636 12 Cl 3.733150 2.916832 2.740392 2.919761 2.924932 13 H 3.787498 3.849319 2.679879 3.681633 2.440464 14 H 2.614118 3.256673 2.713491 3.727380 3.035175 15 C 4.680894 4.223630 5.053290 5.988673 5.115511 16 C 5.337601 4.869587 6.260612 7.176391 6.443226 17 H 6.327284 5.942053 7.073311 8.039831 7.143538 18 H 5.597078 4.802130 6.701478 7.520865 6.951918 19 H 4.862186 4.628870 6.173506 7.072572 6.498565 20 C 5.683422 5.332874 5.367097 6.349480 5.122682 21 H 6.667010 6.178240 6.435527 7.396180 6.165517 22 H 5.824053 5.802233 5.438227 6.491767 5.147147 23 H 5.659887 5.264200 4.866084 5.792785 4.473045 24 H 2.980027 2.284743 4.297098 5.021687 4.797043 25 H 3.943917 2.911385 4.175466 4.862826 4.366708 11 12 13 14 15 11 H 0.000000 12 Cl 3.730140 0.000000 13 H 3.053320 2.903887 0.000000 14 H 2.513981 3.727812 1.763444 0.000000 15 C 5.248231 4.443294 2.742882 2.885521 0.000000 16 C 6.322766 5.687393 4.133265 3.851589 1.466130 17 H 7.101517 6.564319 4.758166 4.599015 2.152763 18 H 6.875773 5.724469 4.709797 4.521616 2.074951 19 H 6.075060 5.945393 4.379060 3.633774 2.113181 20 C 5.627651 4.805138 2.714045 3.480269 1.464121 21 H 6.721560 5.643553 3.781146 4.541232 2.121263 22 H 5.509831 5.417901 2.857305 3.360855 2.053866 23 H 5.288457 4.152402 2.239072 3.521178 2.159836 24 H 4.468096 3.700024 3.099913 2.507173 2.117833 25 H 4.718433 2.687020 2.536506 3.056520 2.031026 16 17 18 19 20 16 C 0.000000 17 H 1.089823 0.000000 18 H 1.104867 1.789163 0.000000 19 H 1.098083 1.811263 1.740746 0.000000 20 C 2.529416 2.643851 3.183853 3.322185 0.000000 21 H 2.681880 2.438495 3.180903 3.657262 1.095343 22 H 2.882009 2.811982 3.786592 3.438657 1.107475 23 H 3.464615 3.704235 3.977421 4.214607 1.089912 24 H 2.587448 3.658050 2.663381 2.449063 3.464502 25 H 3.106155 3.993904 3.060692 3.551791 2.818014 21 22 23 24 25 21 H 0.000000 22 H 1.747129 0.000000 23 H 1.812391 1.778419 0.000000 24 H 4.198450 3.939228 3.770346 0.000000 25 H 3.498570 3.645712 2.698063 1.775875 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016488 0.357180 -0.373142 2 6 0 -0.034892 0.128279 0.741651 3 6 0 -1.495116 0.293307 0.283614 4 6 0 -1.793697 1.644150 -0.363866 5 1 0 -2.852068 1.714221 -0.628615 6 1 0 -1.566063 2.442471 0.352554 7 1 0 -1.204209 1.812581 -1.268393 8 6 0 -2.434640 0.011815 1.456787 9 1 0 -3.478611 0.069121 1.137741 10 1 0 -2.250471 -0.976119 1.887941 11 1 0 -2.271963 0.766002 2.235773 12 17 0 -1.825141 -1.025241 -1.005484 13 1 0 0.082021 -0.866109 1.178542 14 1 0 0.141897 0.858950 1.539544 15 6 0 2.393509 -0.023878 -0.034335 16 6 0 3.490863 0.891327 -0.362592 17 1 0 4.464843 0.561684 -0.001466 18 1 0 3.519807 0.972444 -1.464097 19 1 0 3.252155 1.906940 -0.020049 20 6 0 2.695793 -1.309575 0.597531 21 1 0 3.638923 -1.721697 0.222782 22 1 0 2.890809 -1.070824 1.661236 23 1 0 1.886068 -2.038045 0.557717 24 1 0 0.981121 1.374295 -0.766110 25 1 0 0.763296 -0.332452 -1.205768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1747398 0.6558005 0.6267029 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.5401152903 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.85D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999895 0.014491 -0.000149 0.000472 Ang= 1.66 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= 8895852. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 261. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1425 758. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1702. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 1135 1123. Error on total polarization charges = 0.00863 SCF Done: E(RB3LYP) = -774.494741034 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000459370 0.000427256 -0.001055081 2 6 -0.000342012 0.000040873 0.000312288 3 6 -0.000013604 -0.000407130 0.000104321 4 6 0.000005501 -0.000033463 -0.000011570 5 1 0.000005079 0.000052450 -0.000000592 6 1 -0.000015174 0.000007963 0.000008201 7 1 0.000008354 0.000009847 -0.000025264 8 6 -0.000123731 -0.000019593 0.000046775 9 1 0.000002731 0.000029122 -0.000010868 10 1 -0.000025522 0.000011402 0.000059209 11 1 -0.000001806 0.000002156 0.000008690 12 17 0.000124030 0.000283673 -0.000230499 13 1 0.000040446 0.000016809 0.000037932 14 1 0.000027254 -0.000015710 0.000028653 15 6 -0.000472040 -0.000256852 0.000408714 16 6 0.000119973 -0.000074665 0.000183388 17 1 -0.000056331 0.000029724 -0.000065199 18 1 0.000014634 0.000222358 -0.000026400 19 1 -0.000022678 0.000100801 0.000054826 20 6 0.000311817 -0.000025020 0.000047175 21 1 -0.000063294 -0.000004156 0.000007010 22 1 -0.000168955 -0.000243381 -0.000077166 23 1 0.000162101 0.000055358 -0.000203862 24 1 -0.000057707 -0.000109619 0.000132509 25 1 0.000081565 -0.000100201 0.000266811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055081 RMS 0.000201783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582467 RMS 0.000113037 Search for a local minimum. Step number 17 out of a maximum of 133 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 9 10 11 12 13 14 15 16 17 DE= -1.89D-05 DEPred=-8.37D-06 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.3946D+00 3.2892D-01 Trust test= 2.26D+00 RLast= 1.10D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00031 0.00222 0.00239 0.00267 0.00308 Eigenvalues --- 0.00336 0.00527 0.01974 0.03122 0.03465 Eigenvalues --- 0.03669 0.04835 0.05168 0.05362 0.05402 Eigenvalues --- 0.05660 0.05679 0.05684 0.06039 0.06917 Eigenvalues --- 0.07259 0.07549 0.07783 0.08972 0.09832 Eigenvalues --- 0.12448 0.13190 0.14753 0.15319 0.15750 Eigenvalues --- 0.15908 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16026 0.16102 0.16272 0.16310 0.18654 Eigenvalues --- 0.19370 0.20191 0.23599 0.24485 0.25525 Eigenvalues --- 0.26493 0.28282 0.28541 0.28691 0.30770 Eigenvalues --- 0.31418 0.33519 0.34355 0.34503 0.34565 Eigenvalues --- 0.34757 0.34792 0.34811 0.34813 0.34814 Eigenvalues --- 0.34814 0.34821 0.34827 0.34836 0.34887 Eigenvalues --- 0.35011 0.35647 0.36629 0.51340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.73297723D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06586 2.01961 -1.92382 -0.62990 -0.34559 RFO-DIIS coefs: -0.30193 0.02026 0.09552 Iteration 1 RMS(Cart)= 0.04877924 RMS(Int)= 0.00067577 Iteration 2 RMS(Cart)= 0.00119220 RMS(Int)= 0.00002891 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92789 0.00027 0.00515 -0.00052 0.00463 2.93252 R2 2.77486 0.00003 -0.00003 -0.00074 -0.00077 2.77409 R3 2.06162 0.00003 -0.00124 0.00046 -0.00078 2.06084 R4 2.09833 -0.00015 -0.00203 0.00027 -0.00176 2.09657 R5 2.90876 -0.00004 -0.00193 0.00111 -0.00082 2.90794 R6 2.06435 0.00001 -0.00009 0.00006 -0.00003 2.06432 R7 2.07161 0.00001 -0.00023 0.00009 -0.00014 2.07147 R8 2.88650 -0.00001 -0.00106 0.00105 -0.00001 2.88648 R9 2.88966 0.00009 -0.00039 0.00087 0.00048 2.89014 R10 3.54003 0.00038 -0.00694 0.00140 -0.00553 3.53449 R11 2.06590 0.00001 -0.00014 0.00009 -0.00004 2.06586 R12 2.07215 0.00001 -0.00016 -0.00004 -0.00019 2.07196 R13 2.06494 0.00003 -0.00023 0.00017 -0.00006 2.06488 R14 2.06573 0.00000 -0.00022 0.00011 -0.00011 2.06562 R15 2.06649 0.00004 -0.00037 0.00029 -0.00008 2.06640 R16 2.07189 -0.00000 0.00004 0.00001 0.00005 2.07194 R17 2.77058 -0.00030 -0.00103 -0.00013 -0.00115 2.76943 R18 2.76679 -0.00036 0.00436 -0.00146 0.00290 2.76969 R19 2.05947 0.00008 -0.00000 0.00030 0.00030 2.05977 R20 2.08790 0.00004 0.00245 -0.00026 0.00218 2.09008 R21 2.07508 -0.00008 -0.00051 -0.00067 -0.00118 2.07390 R22 2.06990 0.00003 0.00146 0.00044 0.00190 2.07180 R23 2.09282 0.00015 -0.00451 0.00129 -0.00322 2.08961 R24 2.05963 0.00003 0.00070 -0.00132 -0.00062 2.05901 A1 2.01751 -0.00058 -0.01098 -0.00074 -0.01175 2.00576 A2 1.95509 0.00010 -0.00402 0.00071 -0.00332 1.95178 A3 1.86820 -0.00005 -0.00449 0.00185 -0.00261 1.86560 A4 1.93419 0.00020 0.00345 -0.00009 0.00326 1.93746 A5 1.79843 0.00037 0.00939 -0.00075 0.00859 1.80702 A6 1.87710 0.00000 0.00915 -0.00108 0.00801 1.88512 A7 1.99742 -0.00013 -0.00110 0.00019 -0.00091 1.99651 A8 1.92796 0.00005 -0.00230 0.00074 -0.00156 1.92640 A9 1.89208 0.00008 -0.00258 0.00075 -0.00182 1.89026 A10 1.89455 -0.00000 0.00352 -0.00160 0.00192 1.89647 A11 1.87351 0.00002 0.00271 -0.00063 0.00207 1.87558 A12 1.87378 -0.00001 -0.00008 0.00055 0.00046 1.87424 A13 1.98930 0.00009 -0.00134 0.00066 -0.00066 1.98864 A14 1.91222 -0.00011 -0.00100 -0.00020 -0.00119 1.91103 A15 1.87176 -0.00005 0.00221 -0.00103 0.00117 1.87292 A16 1.94756 0.00004 0.00016 -0.00001 0.00017 1.94773 A17 1.87165 -0.00005 0.00076 -0.00038 0.00037 1.87203 A18 1.86516 0.00008 -0.00065 0.00095 0.00030 1.86546 A19 1.92685 -0.00005 0.00159 -0.00103 0.00057 1.92742 A20 1.90321 -0.00002 0.00096 -0.00007 0.00089 1.90410 A21 1.96249 0.00001 -0.00116 0.00020 -0.00096 1.96153 A22 1.88865 0.00004 -0.00101 0.00066 -0.00035 1.88831 A23 1.88801 0.00001 -0.00001 0.00002 0.00001 1.88802 A24 1.89296 0.00001 -0.00043 0.00026 -0.00017 1.89279 A25 1.93179 -0.00003 0.00040 -0.00054 -0.00014 1.93165 A26 1.94478 0.00007 -0.00142 0.00064 -0.00078 1.94400 A27 1.90425 0.00001 0.00056 0.00002 0.00057 1.90483 A28 1.89999 -0.00002 0.00072 -0.00030 0.00043 1.90041 A29 1.88915 0.00001 -0.00034 0.00034 -0.00000 1.88915 A30 1.89266 -0.00003 0.00009 -0.00015 -0.00006 1.89260 A31 2.08087 0.00011 0.00570 0.00011 0.00584 2.08671 A32 2.11890 -0.00006 -0.00538 0.00109 -0.00425 2.11465 A33 2.08318 -0.00005 -0.00037 -0.00123 -0.00157 2.08161 A34 1.98877 0.00005 0.00113 -0.00056 0.00050 1.98926 A35 1.86361 -0.00022 -0.00550 -0.00215 -0.00765 1.85597 A36 1.92282 -0.00005 0.00980 -0.00085 0.00890 1.93172 A37 1.90620 0.00001 -0.00509 -0.00022 -0.00533 1.90087 A38 1.95053 0.00004 0.00593 -0.00067 0.00515 1.95568 A39 1.82223 0.00018 -0.00782 0.00488 -0.00292 1.81931 A40 1.93962 0.00005 -0.00823 0.00056 -0.00769 1.93192 A41 1.83543 -0.00018 0.01961 -0.00841 0.01121 1.84664 A42 2.00179 -0.00013 -0.00122 0.00168 0.00039 2.00218 A43 1.83185 -0.00003 0.00054 -0.00322 -0.00259 1.82926 A44 1.95596 0.00000 -0.00388 0.00106 -0.00291 1.95305 A45 1.88599 0.00030 -0.00483 0.00753 0.00266 1.88865 D1 -2.95874 -0.00006 0.01087 -0.00109 0.00979 -2.94895 D2 -0.81440 -0.00012 0.01292 -0.00248 0.01044 -0.80396 D3 1.23420 -0.00006 0.00998 -0.00095 0.00904 1.24324 D4 1.08637 0.00008 0.01952 -0.00096 0.01853 1.10491 D5 -3.05247 0.00002 0.02156 -0.00236 0.01918 -3.03329 D6 -1.00387 0.00008 0.01863 -0.00082 0.01778 -0.98609 D7 -0.96710 0.00004 0.01344 -0.00120 0.01226 -0.95484 D8 1.17724 -0.00001 0.01548 -0.00259 0.01291 1.19015 D9 -3.05734 0.00005 0.01254 -0.00105 0.01151 -3.04583 D10 -2.34503 -0.00000 0.05847 -0.00101 0.05748 -2.28755 D11 0.81981 0.00005 0.05665 0.00024 0.05687 0.87667 D12 -0.09665 -0.00018 0.04641 -0.00074 0.04565 -0.05101 D13 3.06818 -0.00013 0.04459 0.00051 0.04503 3.11321 D14 1.90676 0.00010 0.06329 -0.00241 0.06095 1.96771 D15 -1.21160 0.00016 0.06147 -0.00116 0.06034 -1.15126 D16 -0.96861 -0.00001 0.01693 -0.00115 0.01578 -0.95284 D17 3.11843 -0.00005 0.01848 -0.00147 0.01701 3.13544 D18 1.10016 -0.00005 0.01857 -0.00193 0.01664 1.11679 D19 -3.13091 0.00001 0.01800 -0.00102 0.01698 -3.11394 D20 0.95613 -0.00002 0.01955 -0.00134 0.01821 0.97434 D21 -1.06214 -0.00003 0.01963 -0.00180 0.01784 -1.04430 D22 1.13198 0.00002 0.01490 -0.00053 0.01437 1.14635 D23 -1.06416 -0.00001 0.01645 -0.00085 0.01560 -1.04856 D24 -3.08243 -0.00002 0.01654 -0.00130 0.01523 -3.06720 D25 -3.10104 -0.00001 0.00577 0.00027 0.00604 -3.09500 D26 -1.02828 -0.00001 0.00608 0.00042 0.00650 -1.02177 D27 1.07189 0.00000 0.00545 0.00083 0.00628 1.07817 D28 -0.92364 -0.00005 0.00355 0.00050 0.00405 -0.91958 D29 1.14913 -0.00005 0.00386 0.00066 0.00452 1.15364 D30 -3.03390 -0.00004 0.00323 0.00106 0.00429 -3.02960 D31 1.11332 0.00003 0.00331 0.00142 0.00472 1.11805 D32 -3.09710 0.00004 0.00361 0.00157 0.00519 -3.09191 D33 -0.99694 0.00005 0.00299 0.00198 0.00497 -0.99197 D34 -3.08632 0.00006 -0.00210 0.00229 0.00018 -3.08615 D35 -0.96941 0.00005 -0.00187 0.00197 0.00009 -0.96932 D36 1.11987 0.00006 -0.00228 0.00219 -0.00009 1.11978 D37 0.97703 -0.00001 0.00023 0.00159 0.00182 0.97886 D38 3.09394 -0.00001 0.00047 0.00127 0.00174 3.09568 D39 -1.09996 -0.00001 0.00006 0.00149 0.00155 -1.09840 D40 -1.06386 -0.00002 -0.00037 0.00148 0.00111 -1.06275 D41 1.05305 -0.00002 -0.00014 0.00116 0.00102 1.05407 D42 -3.14085 -0.00002 -0.00055 0.00138 0.00083 -3.14002 D43 3.05900 0.00006 -0.04505 -0.00342 -0.04842 3.01058 D44 -1.11813 -0.00006 -0.05456 -0.00553 -0.06005 -1.17818 D45 0.85066 0.00002 -0.06185 -0.00137 -0.06324 0.78742 D46 -0.10535 0.00001 -0.04325 -0.00461 -0.04786 -0.15320 D47 2.00071 -0.00011 -0.05276 -0.00672 -0.05948 1.94122 D48 -2.31369 -0.00003 -0.06005 -0.00256 -0.06268 -2.37637 D49 2.50104 0.00001 -0.04596 0.00523 -0.04066 2.46038 D50 -1.80916 -0.00010 -0.03846 -0.00277 -0.04127 -1.85044 D51 0.26014 0.00007 -0.03196 0.00182 -0.03015 0.22999 D52 -0.61728 0.00006 -0.04790 0.00647 -0.04137 -0.65865 D53 1.35570 -0.00005 -0.04040 -0.00153 -0.04198 1.31371 D54 -2.85818 0.00012 -0.03390 0.00306 -0.03086 -2.88904 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.179927 0.001800 NO RMS Displacement 0.048809 0.001200 NO Predicted change in Energy=-7.453830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150610 -0.246516 0.012076 2 6 0 -0.002658 -0.094245 1.549309 3 6 0 1.452979 -0.035182 2.044879 4 6 0 2.309588 -1.216829 1.594251 5 1 0 3.315526 -1.141623 2.015600 6 1 0 1.855809 -2.147268 1.955548 7 1 0 2.399032 -1.275241 0.506800 8 6 0 1.468235 0.123474 3.565948 9 1 0 2.492844 0.223956 3.933242 10 1 0 0.891833 0.997522 3.881428 11 1 0 1.025063 -0.768245 4.024836 12 17 0 2.222042 1.512454 1.329574 13 1 0 -0.526129 0.800052 1.895038 14 1 0 -0.478390 -0.957937 2.028178 15 6 0 -1.512065 -0.050489 -0.500761 16 6 0 -2.086258 -1.034859 -1.422208 17 1 0 -3.140810 -0.871388 -1.644157 18 1 0 -1.506254 -0.957822 -2.360793 19 1 0 -1.893050 -2.055634 -1.068508 20 6 0 -2.299762 1.128526 -0.129817 21 1 0 -2.874902 1.495795 -0.987899 22 1 0 -3.060692 0.768889 0.587385 23 1 0 -1.730319 1.924791 0.348606 24 1 0 0.269794 -1.187469 -0.344532 25 1 0 0.423070 0.582724 -0.450690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551825 0.000000 3 C 2.597777 1.538817 0.000000 4 C 3.081778 2.570739 1.527460 0.000000 5 H 4.102368 3.510666 2.166599 1.093207 0.000000 6 H 3.378706 2.798898 2.152013 1.096434 1.773613 7 H 2.793510 2.872227 2.190536 1.092685 1.770393 8 C 3.922698 2.505546 1.529397 2.528216 2.723332 9 H 4.752340 3.465822 2.171264 2.753239 2.493785 10 H 4.195975 2.725959 2.180431 3.484905 3.732499 11 H 4.213864 2.763824 2.154234 2.785494 3.069636 12 Cl 3.234077 2.753009 1.870373 2.743484 2.951349 13 H 2.186748 1.092391 2.153354 3.492789 4.306153 14 H 2.162921 1.096176 2.140548 2.833398 3.798382 15 C 1.467988 2.546175 3.907940 4.511591 5.552322 16 C 2.534835 3.749140 5.054329 5.334380 6.403842 17 H 3.474891 4.544246 5.950724 6.349288 7.426380 18 H 2.823869 4.277320 5.386861 5.501828 6.514305 19 H 2.734350 3.778041 4.997131 5.045399 6.121798 20 C 2.555334 3.096986 4.490722 5.451533 6.425563 21 H 3.384874 4.149149 5.502016 6.395684 7.368744 22 H 3.135380 3.319920 4.810825 5.813498 6.807790 23 H 2.706161 2.915991 4.105145 5.267092 6.135333 24 H 1.090551 2.203634 2.904648 2.814339 3.853415 25 H 1.109459 2.153956 2.769545 3.313476 4.173998 6 7 8 9 10 6 H 0.000000 7 H 1.776061 0.000000 8 C 2.810671 3.490154 0.000000 9 H 3.152743 3.741242 1.093081 0.000000 10 H 3.811558 4.338804 1.093493 1.778856 0.000000 11 H 2.621793 3.810697 1.096422 1.774044 1.776584 12 Cl 3.730889 2.911962 2.738404 2.917644 2.923452 13 H 3.789984 3.845856 2.688342 3.687866 2.448541 14 H 2.620738 3.270295 2.706203 3.722146 3.022560 15 C 4.666101 4.220411 5.044855 5.981220 5.106920 16 C 5.309103 4.888424 6.233607 7.157767 6.413124 17 H 6.289033 5.956472 7.026965 8.002825 7.091341 18 H 5.599022 4.855421 6.718858 7.550117 6.967031 19 H 4.817391 4.638166 6.125760 7.032077 6.448194 20 C 5.687560 5.316206 5.372766 6.347895 5.127722 21 H 6.656982 6.142243 6.440778 7.392422 6.176319 22 H 5.877739 5.830399 5.458898 6.506418 5.150286 23 H 5.658996 5.226544 4.881268 5.794615 4.496258 24 H 2.954153 2.294804 4.294961 5.023288 4.797902 25 H 3.910956 2.876325 4.175722 4.861228 4.377104 11 12 13 14 15 11 H 0.000000 12 Cl 3.728107 0.000000 13 H 3.066234 2.894773 0.000000 14 H 2.506591 3.726019 1.763670 0.000000 15 C 5.237673 4.442575 2.726782 2.878798 0.000000 16 C 6.278670 5.711616 4.099393 3.807403 1.465519 17 H 7.035810 6.579207 4.707034 4.536740 2.152682 18 H 6.871664 5.798385 4.707746 4.507724 2.069543 19 H 6.009569 5.951138 4.336592 3.577103 2.118512 20 C 5.649190 4.766963 2.711773 3.511078 1.465655 21 H 6.742634 5.599089 3.783136 4.567362 2.117930 22 H 5.556280 5.386187 2.852181 3.424339 2.062447 23 H 5.325339 4.093101 2.259771 3.563483 2.161201 24 H 4.453938 3.728738 3.098291 2.498443 2.119469 25 H 4.713581 2.696301 2.539812 3.054677 2.036716 16 17 18 19 20 16 C 0.000000 17 H 1.089983 0.000000 18 H 1.106021 1.786844 0.000000 19 H 1.097459 1.814033 1.739196 0.000000 20 C 2.529049 2.645797 3.155908 3.344463 0.000000 21 H 2.686037 2.470817 3.127023 3.685537 1.096347 22 H 2.870800 2.770687 3.753607 3.476105 1.105772 23 H 3.467275 3.712035 3.962386 4.228295 1.089584 24 H 2.595315 3.663489 2.696738 2.440440 3.465913 25 H 3.139609 4.029893 3.121549 3.564694 2.795473 21 22 23 24 25 21 H 0.000000 22 H 1.744830 0.000000 23 H 1.811174 1.778487 0.000000 24 H 4.183652 3.973404 3.763914 0.000000 25 H 3.463944 3.639897 2.660281 1.779985 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018289 0.349170 -0.404695 2 6 0 -0.029740 0.175973 0.726587 3 6 0 -1.491394 0.312017 0.265048 4 6 0 -1.790029 1.616559 -0.471240 5 1 0 -2.850462 1.674309 -0.730566 6 1 0 -1.551674 2.461708 0.185325 7 1 0 -1.208292 1.718117 -1.390604 8 6 0 -2.424607 0.113949 1.460430 9 1 0 -3.470240 0.150908 1.144025 10 1 0 -2.238721 -0.842296 1.957189 11 1 0 -2.256614 0.919535 2.184966 12 17 0 -1.831176 -1.088451 -0.927232 13 1 0 0.093935 -0.793580 1.214428 14 1 0 0.149568 0.948598 1.483224 15 6 0 2.390016 -0.025240 -0.039769 16 6 0 3.493277 0.892521 -0.336883 17 1 0 4.450300 0.586013 0.085280 18 1 0 3.581860 0.926139 -1.438838 19 1 0 3.229079 1.919961 -0.055846 20 6 0 2.681388 -1.315036 0.592428 21 1 0 3.614705 -1.736352 0.200778 22 1 0 2.896674 -1.088710 1.653163 23 1 0 1.864138 -2.034780 0.556881 24 1 0 0.987874 1.350419 -0.835827 25 1 0 0.754674 -0.375796 -1.202084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1765321 0.6599997 0.6250361 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.7592221051 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.84D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.024053 -0.000346 0.000899 Ang= 2.76 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= 8885523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1691. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1691 1558. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1691. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-13 for 1472 1433. Error on total polarization charges = 0.00862 SCF Done: E(RB3LYP) = -774.494743822 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 0.000899956 0.000947259 -0.001650458 2 6 -0.000883262 -0.000118843 0.000357505 3 6 0.000085880 -0.000913208 0.000400688 4 6 0.000005791 -0.000114939 -0.000009630 5 1 -0.000004701 0.000124979 -0.000003288 6 1 -0.000089780 -0.000060919 0.000094894 7 1 0.000019431 0.000007883 -0.000071366 8 6 -0.000318048 -0.000102471 0.000075829 9 1 0.000050548 0.000089230 -0.000030208 10 1 -0.000011306 0.000055611 0.000128360 11 1 0.000063100 0.000034012 -0.000107491 12 17 0.000293685 0.000724496 -0.000527974 13 1 0.000139538 0.000021868 0.000189521 14 1 0.000136140 0.000108943 0.000093899 15 6 -0.001292039 -0.000191970 0.001083740 16 6 0.000703465 -0.000467557 0.000075073 17 1 -0.000113092 0.000073329 -0.000170470 18 1 -0.000121792 0.000579131 0.000031294 19 1 -0.000221332 0.000241858 0.000314727 20 6 0.000751783 0.000062828 -0.000498703 21 1 -0.000091656 -0.000004192 0.000156176 22 1 -0.000496247 -0.000713501 0.000031062 23 1 0.000447681 0.000128722 -0.000395895 24 1 -0.000120682 -0.000245836 0.000023845 25 1 0.000166937 -0.000266714 0.000408868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650458 RMS 0.000433404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931099 RMS 0.000236785 Search for a local minimum. Step number 18 out of a maximum of 133 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 12 13 14 15 16 17 18 DE= -2.79D-06 DEPred=-7.45D-06 R= 3.74D-01 Trust test= 3.74D-01 RLast= 2.27D-01 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00021 0.00222 0.00240 0.00265 0.00310 Eigenvalues --- 0.00353 0.00540 0.01973 0.03124 0.03509 Eigenvalues --- 0.03723 0.04842 0.05197 0.05369 0.05407 Eigenvalues --- 0.05656 0.05680 0.05684 0.06097 0.06930 Eigenvalues --- 0.07258 0.07601 0.07851 0.09056 0.09922 Eigenvalues --- 0.12445 0.13074 0.14721 0.15238 0.15748 Eigenvalues --- 0.15938 0.15998 0.16009 0.16011 0.16028 Eigenvalues --- 0.16038 0.16149 0.16305 0.16343 0.18866 Eigenvalues --- 0.19472 0.20494 0.23326 0.24371 0.26309 Eigenvalues --- 0.26571 0.28295 0.28509 0.28738 0.30954 Eigenvalues --- 0.31380 0.33524 0.34324 0.34513 0.34559 Eigenvalues --- 0.34762 0.34793 0.34804 0.34813 0.34814 Eigenvalues --- 0.34814 0.34820 0.34824 0.34860 0.34932 Eigenvalues --- 0.35137 0.35691 0.36963 0.57326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.53654004D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28194 -1.63366 3.00000 -1.40267 -0.27153 RFO-DIIS coefs: 0.10308 -0.06851 -0.05784 0.04920 Iteration 1 RMS(Cart)= 0.02003416 RMS(Int)= 0.00010651 Iteration 2 RMS(Cart)= 0.00019766 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93252 0.00052 0.00009 0.00226 0.00235 2.93487 R2 2.77409 0.00015 0.00064 -0.00069 -0.00005 2.77404 R3 2.06084 0.00016 -0.00012 0.00004 -0.00008 2.06076 R4 2.09657 -0.00028 -0.00021 -0.00098 -0.00119 2.09538 R5 2.90794 0.00007 -0.00028 0.00031 0.00004 2.90798 R6 2.06432 0.00001 -0.00004 0.00008 0.00004 2.06436 R7 2.07147 -0.00010 -0.00002 -0.00027 -0.00028 2.07119 R8 2.88648 -0.00001 -0.00037 0.00036 -0.00001 2.88648 R9 2.89014 0.00007 -0.00045 0.00034 -0.00011 2.89003 R10 3.53449 0.00092 0.00036 -0.00093 -0.00058 3.53391 R11 2.06586 0.00000 -0.00005 0.00001 -0.00004 2.06583 R12 2.07196 0.00011 0.00004 0.00010 0.00013 2.07209 R13 2.06488 0.00007 -0.00011 0.00013 0.00002 2.06489 R14 2.06562 0.00005 -0.00003 0.00006 0.00002 2.06565 R15 2.06640 0.00009 -0.00011 0.00012 0.00001 2.06642 R16 2.07194 -0.00010 -0.00003 -0.00010 -0.00013 2.07181 R17 2.76943 -0.00054 0.00044 -0.00100 -0.00056 2.76887 R18 2.76969 -0.00093 0.00068 0.00001 0.00068 2.77037 R19 2.05977 0.00015 -0.00017 0.00030 0.00013 2.05990 R20 2.09008 -0.00005 -0.00014 0.00084 0.00070 2.09078 R21 2.07390 -0.00016 0.00041 -0.00090 -0.00049 2.07340 R22 2.07180 -0.00008 -0.00050 0.00091 0.00041 2.07221 R23 2.08961 0.00060 -0.00027 -0.00039 -0.00066 2.08895 R24 2.05901 0.00015 0.00064 -0.00071 -0.00007 2.05894 A1 2.00576 -0.00073 0.00067 -0.00643 -0.00576 2.00000 A2 1.95178 0.00021 -0.00016 -0.00121 -0.00137 1.95041 A3 1.86560 -0.00009 -0.00020 -0.00051 -0.00071 1.86489 A4 1.93746 0.00011 -0.00048 0.00083 0.00036 1.93782 A5 1.80702 0.00059 0.00033 0.00501 0.00535 1.81237 A6 1.88512 -0.00003 -0.00023 0.00342 0.00319 1.88831 A7 1.99651 -0.00034 0.00008 -0.00088 -0.00080 1.99571 A8 1.92640 0.00020 -0.00041 -0.00000 -0.00042 1.92598 A9 1.89026 0.00025 0.00019 -0.00001 0.00017 1.89043 A10 1.89647 -0.00004 0.00037 0.00003 0.00040 1.89687 A11 1.87558 0.00001 -0.00005 0.00058 0.00053 1.87611 A12 1.87424 -0.00006 -0.00018 0.00038 0.00019 1.87443 A13 1.98864 0.00017 0.00002 -0.00003 0.00001 1.98864 A14 1.91103 -0.00013 0.00023 -0.00052 -0.00028 1.91075 A15 1.87292 -0.00015 0.00023 -0.00008 0.00015 1.87307 A16 1.94773 -0.00003 -0.00014 -0.00009 -0.00022 1.94750 A17 1.87203 -0.00002 0.00013 0.00018 0.00031 1.87233 A18 1.86546 0.00016 -0.00052 0.00061 0.00009 1.86555 A19 1.92742 -0.00015 0.00030 -0.00049 -0.00019 1.92723 A20 1.90410 -0.00007 -0.00009 0.00038 0.00029 1.90439 A21 1.96153 0.00003 0.00002 -0.00034 -0.00032 1.96121 A22 1.88831 0.00010 -0.00019 0.00019 0.00000 1.88831 A23 1.88802 0.00004 -0.00000 0.00005 0.00005 1.88808 A24 1.89279 0.00005 -0.00005 0.00024 0.00018 1.89297 A25 1.93165 -0.00008 0.00020 -0.00052 -0.00031 1.93134 A26 1.94400 0.00019 -0.00019 0.00032 0.00013 1.94413 A27 1.90483 -0.00012 -0.00019 -0.00029 -0.00048 1.90435 A28 1.90041 -0.00007 0.00013 0.00004 0.00017 1.90058 A29 1.88915 0.00008 -0.00007 0.00021 0.00014 1.88930 A30 1.89260 -0.00000 0.00011 0.00025 0.00036 1.89296 A31 2.08671 -0.00021 -0.00056 0.00218 0.00164 2.08835 A32 2.11465 0.00017 -0.00032 -0.00152 -0.00182 2.11283 A33 2.08161 0.00004 0.00087 -0.00068 0.00020 2.08181 A34 1.98926 0.00011 0.00010 0.00022 0.00034 1.98960 A35 1.85597 -0.00051 0.00147 -0.00525 -0.00378 1.85219 A36 1.93172 -0.00020 -0.00038 0.00350 0.00312 1.93484 A37 1.90087 -0.00003 0.00063 -0.00312 -0.00248 1.89839 A38 1.95568 0.00006 -0.00038 0.00220 0.00182 1.95750 A39 1.81931 0.00059 -0.00151 0.00199 0.00048 1.81979 A40 1.93192 0.00025 0.00118 -0.00271 -0.00154 1.93039 A41 1.84664 -0.00062 0.00239 0.00044 0.00286 1.84950 A42 2.00218 -0.00034 -0.00168 0.00041 -0.00125 2.00092 A43 1.82926 -0.00002 0.00233 -0.00271 -0.00036 1.82890 A44 1.95305 0.00000 -0.00027 -0.00061 -0.00089 1.95217 A45 1.88865 0.00073 -0.00367 0.00524 0.00161 1.89026 D1 -2.94895 -0.00015 -0.00400 0.00248 -0.00152 -2.95047 D2 -0.80396 -0.00030 -0.00378 0.00187 -0.00190 -0.80587 D3 1.24324 -0.00012 -0.00412 0.00232 -0.00180 1.24144 D4 1.10491 0.00015 -0.00384 0.00797 0.00414 1.10905 D5 -3.03329 -0.00001 -0.00361 0.00737 0.00376 -3.02954 D6 -0.98609 0.00018 -0.00396 0.00781 0.00386 -0.98223 D7 -0.95484 0.00012 -0.00334 0.00481 0.00147 -0.95337 D8 1.19015 -0.00003 -0.00312 0.00420 0.00109 1.19124 D9 -3.04583 0.00015 -0.00346 0.00465 0.00119 -3.04464 D10 -2.28755 0.00001 0.00262 0.02630 0.02893 -2.25862 D11 0.87667 0.00014 0.00072 0.02734 0.02805 0.90472 D12 -0.05101 -0.00023 0.00259 0.01987 0.02247 -0.02854 D13 3.11321 -0.00009 0.00068 0.02091 0.02158 3.13479 D14 1.96771 0.00011 0.00233 0.02693 0.02927 1.99697 D15 -1.15126 0.00024 0.00043 0.02797 0.02838 -1.12288 D16 -0.95284 -0.00009 -0.00212 0.00664 0.00453 -0.94831 D17 3.13544 -0.00008 -0.00216 0.00721 0.00505 3.14049 D18 1.11679 -0.00012 -0.00179 0.00680 0.00501 1.12181 D19 -3.11394 -0.00007 -0.00192 0.00725 0.00533 -3.10861 D20 0.97434 -0.00006 -0.00196 0.00781 0.00585 0.98019 D21 -1.04430 -0.00010 -0.00159 0.00740 0.00582 -1.03849 D22 1.14635 0.00002 -0.00186 0.00648 0.00462 1.15097 D23 -1.04856 0.00003 -0.00191 0.00705 0.00514 -1.04342 D24 -3.06720 -0.00001 -0.00154 0.00664 0.00510 -3.06210 D25 -3.09500 -0.00004 -0.00032 0.00158 0.00126 -3.09373 D26 -1.02177 -0.00005 -0.00042 0.00175 0.00133 -1.02044 D27 1.07817 -0.00000 -0.00054 0.00209 0.00155 1.07972 D28 -0.91958 -0.00010 -0.00007 0.00078 0.00070 -0.91888 D29 1.15364 -0.00011 -0.00018 0.00095 0.00077 1.15441 D30 -3.02960 -0.00006 -0.00029 0.00128 0.00099 -3.02861 D31 1.11805 0.00006 -0.00071 0.00157 0.00087 1.11891 D32 -3.09191 0.00006 -0.00081 0.00174 0.00093 -3.09098 D33 -0.99197 0.00010 -0.00093 0.00208 0.00115 -0.99082 D34 -3.08615 0.00010 -0.00018 0.00342 0.00324 -3.08291 D35 -0.96932 0.00010 -0.00000 0.00333 0.00333 -0.96599 D36 1.11978 0.00013 -0.00011 0.00366 0.00355 1.12333 D37 0.97886 0.00000 -0.00032 0.00393 0.00362 0.98247 D38 3.09568 -0.00001 -0.00013 0.00384 0.00371 3.09939 D39 -1.09840 0.00003 -0.00024 0.00417 0.00393 -1.09448 D40 -1.06275 -0.00005 -0.00008 0.00339 0.00332 -1.05944 D41 1.05407 -0.00006 0.00010 0.00330 0.00341 1.05748 D42 -3.14002 -0.00002 -0.00000 0.00363 0.00363 -3.13639 D43 3.01058 0.00017 0.00629 -0.01864 -0.01234 2.99825 D44 -1.17818 -0.00014 0.00820 -0.02599 -0.01779 -1.19596 D45 0.78742 0.00018 0.00701 -0.02479 -0.01777 0.76965 D46 -0.15320 0.00004 0.00818 -0.01968 -0.01150 -0.16470 D47 1.94122 -0.00028 0.01009 -0.02702 -0.01695 1.92427 D48 -2.37637 0.00004 0.00889 -0.02582 -0.01693 -2.39330 D49 2.46038 0.00004 0.00670 -0.01407 -0.00736 2.45303 D50 -1.85044 -0.00019 0.01128 -0.01826 -0.00698 -1.85742 D51 0.22999 0.00009 0.00748 -0.01120 -0.00375 0.22624 D52 -0.65865 0.00018 0.00480 -0.01306 -0.00825 -0.66690 D53 1.31371 -0.00005 0.00937 -0.01726 -0.00788 1.30583 D54 -2.88904 0.00023 0.00557 -0.01020 -0.00465 -2.89369 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.069146 0.001800 NO RMS Displacement 0.020037 0.001200 NO Predicted change in Energy=-1.034390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145774 -0.241561 0.007305 2 6 0 -0.003822 -0.097138 1.547112 3 6 0 1.450198 -0.034445 2.047028 4 6 0 2.314892 -1.206539 1.587000 5 1 0 3.318839 -1.130109 2.012805 6 1 0 1.865158 -2.143454 1.936646 7 1 0 2.408514 -1.252487 0.499293 8 6 0 1.460231 0.108506 3.569640 9 1 0 2.483084 0.214643 3.940261 10 1 0 0.874898 0.973762 3.892846 11 1 0 1.024490 -0.792293 4.017617 12 17 0 2.211809 1.524786 1.349965 13 1 0 -0.532334 0.793178 1.895501 14 1 0 -0.477500 -0.965289 2.019568 15 6 0 -1.509383 -0.049364 -0.501164 16 6 0 -2.095667 -1.047765 -1.399132 17 1 0 -3.153832 -0.889475 -1.607567 18 1 0 -1.531347 -0.976512 -2.348117 19 1 0 -1.892318 -2.064138 -1.039299 20 6 0 -2.287865 1.141265 -0.146802 21 1 0 -2.860464 1.499150 -1.010806 22 1 0 -3.051492 0.801159 0.576496 23 1 0 -1.710112 1.940661 0.316101 24 1 0 0.276758 -1.180814 -0.351133 25 1 0 0.426952 0.591706 -0.447831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553066 0.000000 3 C 2.598171 1.538837 0.000000 4 C 3.079204 2.570758 1.527457 0.000000 5 H 4.100620 3.510551 2.166442 1.093188 0.000000 6 H 3.373929 2.798612 2.152277 1.096505 1.773656 7 H 2.790772 2.872650 2.190315 1.092695 1.770419 8 C 3.923268 2.505267 1.529341 2.527974 2.722559 9 H 4.752595 3.465411 2.170997 2.754249 2.494380 10 H 4.197167 2.724233 2.180480 3.484856 3.732784 11 H 4.213719 2.764790 2.153783 2.782919 3.065522 12 Cl 3.237425 2.752912 1.870067 2.743528 2.951836 13 H 2.187555 1.092411 2.153683 3.492955 4.306312 14 H 2.164030 1.096025 2.140851 2.835978 3.799921 15 C 1.467961 2.542525 3.905461 4.508277 5.549754 16 C 2.535766 3.736290 5.047375 5.328717 6.400387 17 H 3.475056 4.527953 5.940053 6.341351 7.420273 18 H 2.829837 4.275446 5.393923 5.507415 6.524227 19 H 2.732688 3.758328 4.981715 5.033244 6.110966 20 C 2.554312 3.101587 4.490913 5.450103 6.423252 21 H 3.381741 4.153491 5.503096 6.391687 7.364714 22 H 3.139178 3.322247 4.808940 5.818079 6.809837 23 H 2.702703 2.929068 4.109101 5.265046 6.131784 24 H 1.090507 2.203726 2.905563 2.812652 3.852924 25 H 1.108828 2.154036 2.768289 3.307346 4.169219 6 7 8 9 10 6 H 0.000000 7 H 1.776243 0.000000 8 C 2.811043 3.489781 0.000000 9 H 3.155460 3.741429 1.093093 0.000000 10 H 3.811085 4.338705 1.093501 1.778981 0.000000 11 H 2.619695 3.808662 1.096354 1.774092 1.776765 12 Cl 3.730998 2.911285 2.738189 2.915424 2.925270 13 H 3.791236 3.844831 2.691066 3.688969 2.449959 14 H 2.623546 3.274568 2.703805 3.721070 3.016301 15 C 4.660006 4.218807 5.041327 5.977939 5.102833 16 C 5.293022 4.892195 6.218526 7.146170 6.396550 17 H 6.270898 5.959054 7.006355 7.985755 7.068016 18 H 5.590813 4.868923 6.719126 7.555012 6.967295 19 H 4.793867 4.639310 6.099368 7.009494 6.419687 20 C 5.690143 5.310693 5.378360 6.350171 5.133214 21 H 6.654888 6.133028 6.448472 7.397062 6.186660 22 H 5.890178 5.833959 5.458418 6.503110 5.142422 23 H 5.664690 5.214674 4.898304 5.804875 4.517774 24 H 2.946798 2.296246 4.293648 5.023070 4.797012 25 H 3.903238 2.867870 4.176269 4.860577 4.380423 11 12 13 14 15 11 H 0.000000 12 Cl 3.727593 0.000000 13 H 3.072589 2.891916 0.000000 14 H 2.505614 3.725752 1.763691 0.000000 15 C 5.233722 4.444311 2.721857 2.873637 0.000000 16 C 6.256342 5.721005 4.085056 3.783223 1.465223 17 H 7.007889 6.585268 4.687756 4.508282 2.152702 18 H 6.862129 5.826107 4.705117 4.493038 2.066717 19 H 5.974761 5.952547 4.315885 3.544834 2.120269 20 C 5.661513 4.757569 2.715521 3.522520 1.466017 21 H 6.754896 5.594806 3.790146 4.575494 2.117322 22 H 5.567228 5.368820 2.843588 3.439219 2.064665 23 H 5.352412 4.077167 2.279996 3.586876 2.160651 24 H 4.449273 3.736098 3.098166 2.497114 2.119666 25 H 4.713039 2.699709 2.540084 3.054558 2.040394 16 17 18 19 20 16 C 0.000000 17 H 1.090052 0.000000 18 H 1.106394 1.785622 0.000000 19 H 1.097198 1.814987 1.739608 0.000000 20 C 2.529254 2.647194 3.146917 3.350763 0.000000 21 H 2.687469 2.479458 3.111889 3.692578 1.096565 22 H 2.869708 2.763846 3.744905 3.487750 1.105422 23 H 3.467184 3.714093 3.954733 4.231869 1.089546 24 H 2.596999 3.665031 2.701653 2.441050 3.465702 25 H 3.155383 4.044860 3.147273 3.575242 2.786192 21 22 23 24 25 21 H 0.000000 22 H 1.744480 0.000000 23 H 1.810780 1.779205 0.000000 24 H 4.178461 3.983209 3.759848 0.000000 25 H 3.456516 3.632174 2.640135 1.781498 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018695 0.340410 -0.419900 2 6 0 -0.026596 0.192112 0.719130 3 6 0 -1.489304 0.319233 0.258323 4 6 0 -1.787420 1.604920 -0.510612 5 1 0 -2.848724 1.658579 -0.767152 6 1 0 -1.544281 2.466517 0.122521 7 1 0 -1.209100 1.680424 -1.434641 8 6 0 -2.419093 0.154778 1.461373 9 1 0 -3.465524 0.182448 1.146621 10 1 0 -2.231473 -0.786887 1.984642 11 1 0 -2.249308 0.980932 2.161828 12 17 0 -1.835770 -1.111037 -0.895557 13 1 0 0.098248 -0.767074 1.226810 14 1 0 0.155576 0.980389 1.458524 15 6 0 2.389105 -0.026819 -0.043032 16 6 0 3.490812 0.897003 -0.325297 17 1 0 4.442395 0.600015 0.115727 18 1 0 3.599755 0.918027 -1.426114 19 1 0 3.215442 1.925713 -0.061157 20 6 0 2.679670 -1.317498 0.588573 21 1 0 3.615278 -1.735945 0.198710 22 1 0 2.890800 -1.095626 1.650720 23 1 0 1.863886 -2.038419 0.545206 24 1 0 0.989150 1.333861 -0.868660 25 1 0 0.750754 -0.400155 -1.200458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1763417 0.6616059 0.6243174 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.8094640815 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.85D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999958 0.009102 -0.000328 0.000305 Ang= 1.04 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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1542 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 257. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1314 76. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -774.494756017 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000988384 0.001012693 -0.001845368 2 6 -0.000938012 -0.000113877 0.000382624 3 6 0.000126745 -0.000964173 0.000330418 4 6 -0.000003974 -0.000107799 -0.000033869 5 1 0.000002938 0.000120154 -0.000000881 6 1 -0.000065790 -0.000003573 0.000059426 7 1 0.000031666 -0.000007166 -0.000073965 8 6 -0.000343011 -0.000094645 0.000088589 9 1 0.000039243 0.000085834 -0.000022575 10 1 0.000006930 0.000055980 0.000143198 11 1 0.000031032 0.000015351 -0.000034817 12 17 0.000288725 0.000729287 -0.000545778 13 1 0.000123000 0.000031062 0.000175666 14 1 0.000123263 0.000080204 0.000100678 15 6 -0.001485452 -0.000179926 0.001201791 16 6 0.000780367 -0.000392312 -0.000009875 17 1 -0.000138373 0.000046666 -0.000124100 18 1 -0.000103206 0.000567919 0.000034024 19 1 -0.000211561 0.000237894 0.000351074 20 6 0.000900485 0.000059416 -0.000625527 21 1 -0.000096182 -0.000011983 0.000187930 22 1 -0.000545601 -0.000751011 0.000051092 23 1 0.000452666 0.000144540 -0.000337189 24 1 -0.000141378 -0.000260667 0.000078156 25 1 0.000177097 -0.000299870 0.000469280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845368 RMS 0.000470985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009744 RMS 0.000250499 Search for a local minimum. Step number 19 out of a maximum of 133 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 12 13 14 15 16 17 18 19 DE= -1.22D-05 DEPred=-1.03D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 2.3946D+00 2.4338D-01 Trust test= 1.18D+00 RLast= 8.11D-02 DXMaxT set to 1.42D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- -0.00432 0.00005 0.00218 0.00235 0.00246 Eigenvalues --- 0.00315 0.00467 0.01846 0.02821 0.03390 Eigenvalues --- 0.03520 0.04401 0.04845 0.05338 0.05364 Eigenvalues --- 0.05434 0.05673 0.05681 0.05912 0.06438 Eigenvalues --- 0.07234 0.07438 0.07686 0.08487 0.09270 Eigenvalues --- 0.12411 0.12965 0.13801 0.14706 0.15001 Eigenvalues --- 0.15707 0.15944 0.16003 0.16008 0.16008 Eigenvalues --- 0.16030 0.16058 0.16172 0.16351 0.17192 Eigenvalues --- 0.19016 0.19532 0.21975 0.23544 0.24416 Eigenvalues --- 0.26317 0.27754 0.28376 0.28590 0.29736 Eigenvalues --- 0.30712 0.33301 0.33991 0.34385 0.34478 Eigenvalues --- 0.34561 0.34685 0.34785 0.34795 0.34812 Eigenvalues --- 0.34813 0.34818 0.34822 0.34830 0.34865 Eigenvalues --- 0.34927 0.35739 0.35826 0.40411 Eigenvalue 2 is 5.33D-05 Eigenvector: D10 D14 D11 D15 D12 1 0.38889 0.38593 0.37210 0.36914 0.30002 D13 D44 D45 D47 D48 1 0.28323 -0.17158 -0.16328 -0.15549 -0.14720 Use linear search instead of GDIIS. RFO step: Lambda=-4.32711129D-03 EMin=-4.32176177D-03 I= 1 Eig= -4.32D-03 Dot1= -9.05D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.05D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.29D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09460638 RMS(Int)= 0.00421866 Iteration 2 RMS(Cart)= 0.00529202 RMS(Int)= 0.00010631 Iteration 3 RMS(Cart)= 0.00002887 RMS(Int)= 0.00010426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93487 0.00049 0.00000 0.00739 0.00739 2.94226 R2 2.77404 0.00013 0.00000 0.00320 0.00320 2.77725 R3 2.06076 0.00014 0.00000 0.00572 0.00572 2.06648 R4 2.09538 -0.00033 0.00000 0.00372 0.00372 2.09910 R5 2.90798 0.00008 0.00000 0.00301 0.00301 2.91099 R6 2.06436 0.00002 0.00000 -0.00038 -0.00038 2.06397 R7 2.07119 -0.00007 0.00000 -0.00711 -0.00711 2.06408 R8 2.88648 -0.00001 0.00000 0.00142 0.00142 2.88790 R9 2.89003 0.00018 0.00000 -0.02042 -0.02042 2.86962 R10 3.53391 0.00093 0.00000 0.00760 0.00760 3.54152 R11 2.06583 0.00001 0.00000 -0.00121 -0.00121 2.06461 R12 2.07209 0.00004 0.00000 0.01378 0.01378 2.08587 R13 2.06489 0.00008 0.00000 0.00087 0.00087 2.06577 R14 2.06565 0.00004 0.00000 0.00220 0.00220 2.06784 R15 2.06642 0.00008 0.00000 0.00188 0.00188 2.06830 R16 2.07181 -0.00004 0.00000 -0.01123 -0.01123 2.06058 R17 2.76887 -0.00059 0.00000 0.00457 0.00457 2.77344 R18 2.77037 -0.00101 0.00000 0.00195 0.00195 2.77232 R19 2.05990 0.00016 0.00000 -0.00064 -0.00064 2.05926 R20 2.09078 -0.00004 0.00000 -0.00374 -0.00374 2.08704 R21 2.07340 -0.00014 0.00000 -0.00411 -0.00411 2.06930 R22 2.07221 -0.00010 0.00000 -0.00071 -0.00071 2.07150 R23 2.08895 0.00065 0.00000 0.00310 0.00310 2.09204 R24 2.05894 0.00020 0.00000 -0.00441 -0.00441 2.05453 A1 2.00000 -0.00083 0.00000 0.01523 0.01515 2.01515 A2 1.95041 0.00021 0.00000 0.02242 0.02244 1.97285 A3 1.86489 -0.00010 0.00000 0.00912 0.00919 1.87408 A4 1.93782 0.00015 0.00000 -0.01721 -0.01754 1.92028 A5 1.81237 0.00065 0.00000 -0.01171 -0.01188 1.80049 A6 1.88831 -0.00002 0.00000 -0.02195 -0.02222 1.86609 A7 1.99571 -0.00040 0.00000 0.01120 0.01122 2.00693 A8 1.92598 0.00020 0.00000 0.00955 0.00958 1.93556 A9 1.89043 0.00026 0.00000 0.00941 0.00947 1.89991 A10 1.89687 -0.00002 0.00000 -0.01232 -0.01243 1.88444 A11 1.87611 0.00003 0.00000 -0.01603 -0.01612 1.85999 A12 1.87443 -0.00007 0.00000 -0.00316 -0.00338 1.87105 A13 1.98864 0.00019 0.00000 -0.00615 -0.00633 1.98231 A14 1.91075 -0.00017 0.00000 0.00315 0.00288 1.91363 A15 1.87307 -0.00015 0.00000 0.00547 0.00544 1.87851 A16 1.94750 0.00002 0.00000 -0.02414 -0.02416 1.92334 A17 1.87233 -0.00006 0.00000 0.02226 0.02231 1.89464 A18 1.86555 0.00018 0.00000 0.00157 0.00171 1.86726 A19 1.92723 -0.00015 0.00000 -0.00988 -0.00992 1.91730 A20 1.90439 -0.00007 0.00000 0.00232 0.00233 1.90672 A21 1.96121 0.00006 0.00000 -0.00879 -0.00883 1.95238 A22 1.88831 0.00010 0.00000 0.00377 0.00377 1.89208 A23 1.88808 0.00002 0.00000 0.00292 0.00283 1.89091 A24 1.89297 0.00004 0.00000 0.01046 0.01047 1.90344 A25 1.93134 -0.00008 0.00000 -0.00069 -0.00084 1.93050 A26 1.94413 0.00020 0.00000 0.00787 0.00784 1.95197 A27 1.90435 -0.00004 0.00000 -0.03831 -0.03843 1.86592 A28 1.90058 -0.00008 0.00000 0.01142 0.01137 1.91195 A29 1.88930 0.00005 0.00000 0.00712 0.00687 1.89617 A30 1.89296 -0.00004 0.00000 0.01298 0.01299 1.90594 A31 2.08835 -0.00029 0.00000 0.00872 0.00871 2.09705 A32 2.11283 0.00015 0.00000 0.00334 0.00333 2.11616 A33 2.08181 0.00014 0.00000 -0.01223 -0.01224 2.06957 A34 1.98960 0.00012 0.00000 0.00143 0.00118 1.99078 A35 1.85219 -0.00049 0.00000 -0.02275 -0.02290 1.82929 A36 1.93484 -0.00026 0.00000 0.01446 0.01438 1.94922 A37 1.89839 0.00001 0.00000 -0.02954 -0.02988 1.86852 A38 1.95750 0.00005 0.00000 0.01053 0.01036 1.96786 A39 1.81979 0.00060 0.00000 0.02440 0.02448 1.84426 A40 1.93039 0.00027 0.00000 0.01222 0.01210 1.94249 A41 1.84950 -0.00067 0.00000 -0.00550 -0.00559 1.84392 A42 2.00092 -0.00030 0.00000 -0.03349 -0.03364 1.96728 A43 1.82890 -0.00003 0.00000 0.01960 0.01954 1.84844 A44 1.95217 0.00001 0.00000 -0.00917 -0.00933 1.94283 A45 1.89026 0.00073 0.00000 0.02201 0.02190 1.91216 D1 -2.95047 -0.00015 0.00000 -0.08089 -0.08083 -3.03130 D2 -0.80587 -0.00031 0.00000 -0.08150 -0.08142 -0.88728 D3 1.24144 -0.00012 0.00000 -0.07439 -0.07433 1.16711 D4 1.10905 0.00016 0.00000 -0.08967 -0.08978 1.01927 D5 -3.02954 0.00000 0.00000 -0.09028 -0.09036 -3.11990 D6 -0.98223 0.00019 0.00000 -0.08317 -0.08328 -1.06551 D7 -0.95337 0.00014 0.00000 -0.08117 -0.08115 -1.03451 D8 1.19124 -0.00003 0.00000 -0.08178 -0.08173 1.10950 D9 -3.04464 0.00016 0.00000 -0.07467 -0.07465 -3.11929 D10 -2.25862 0.00001 0.00000 -0.02786 -0.02784 -2.28646 D11 0.90472 0.00015 0.00000 -0.01868 -0.01860 0.88612 D12 -0.02854 -0.00027 0.00000 0.00089 0.00063 -0.02791 D13 3.13479 -0.00013 0.00000 0.01007 0.00987 -3.13852 D14 1.99697 0.00013 0.00000 -0.03910 -0.03895 1.95802 D15 -1.12288 0.00028 0.00000 -0.02992 -0.02971 -1.15259 D16 -0.94831 -0.00006 0.00000 -0.06483 -0.06485 -1.01316 D17 3.14049 -0.00009 0.00000 -0.03062 -0.03058 3.10991 D18 1.12181 -0.00013 0.00000 -0.03706 -0.03708 1.08472 D19 -3.10861 -0.00003 0.00000 -0.07577 -0.07570 3.09888 D20 0.98019 -0.00006 0.00000 -0.04155 -0.04143 0.93876 D21 -1.03849 -0.00010 0.00000 -0.04800 -0.04794 -1.08643 D22 1.15097 0.00004 0.00000 -0.05723 -0.05733 1.09363 D23 -1.04342 0.00001 0.00000 -0.02301 -0.02306 -1.06648 D24 -3.06210 -0.00002 0.00000 -0.02946 -0.02957 -3.09167 D25 -3.09373 -0.00004 0.00000 -0.02452 -0.02455 -3.11829 D26 -1.02044 -0.00004 0.00000 -0.02441 -0.02446 -1.04491 D27 1.07972 -0.00001 0.00000 -0.01533 -0.01542 1.06430 D28 -0.91888 -0.00011 0.00000 -0.04473 -0.04458 -0.96346 D29 1.15441 -0.00011 0.00000 -0.04462 -0.04449 1.10992 D30 -3.02861 -0.00007 0.00000 -0.03555 -0.03545 -3.06406 D31 1.11891 0.00008 0.00000 -0.04270 -0.04275 1.07617 D32 -3.09098 0.00007 0.00000 -0.04259 -0.04266 -3.13364 D33 -0.99082 0.00011 0.00000 -0.03352 -0.03361 -1.02443 D34 -3.08291 0.00012 0.00000 0.06660 0.06669 -3.01622 D35 -0.96599 0.00009 0.00000 0.08599 0.08604 -0.87996 D36 1.12333 0.00014 0.00000 0.08215 0.08211 1.20544 D37 0.98247 -0.00001 0.00000 0.09016 0.09021 1.07268 D38 3.09939 -0.00003 0.00000 0.10955 0.10956 -3.07424 D39 -1.09448 0.00001 0.00000 0.10571 0.10564 -0.98884 D40 -1.05944 -0.00005 0.00000 0.07549 0.07552 -0.98391 D41 1.05748 -0.00008 0.00000 0.09488 0.09487 1.15235 D42 -3.13639 -0.00003 0.00000 0.09104 0.09095 -3.04544 D43 2.99825 0.00014 0.00000 0.09172 0.09163 3.08987 D44 -1.19596 -0.00012 0.00000 0.04047 0.04063 -1.15533 D45 0.76965 0.00019 0.00000 0.06370 0.06361 0.83326 D46 -0.16470 -0.00000 0.00000 0.08289 0.08282 -0.08188 D47 1.92427 -0.00026 0.00000 0.03164 0.03182 1.95610 D48 -2.39330 0.00005 0.00000 0.05488 0.05480 -2.33850 D49 2.45303 0.00004 0.00000 0.13654 0.13660 2.58962 D50 -1.85742 -0.00022 0.00000 0.16226 0.16226 -1.69516 D51 0.22624 0.00005 0.00000 0.16626 0.16627 0.39251 D52 -0.66690 0.00019 0.00000 0.14543 0.14544 -0.52146 D53 1.30583 -0.00007 0.00000 0.17115 0.17110 1.47694 D54 -2.89369 0.00020 0.00000 0.17515 0.17511 -2.71857 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.377434 0.001800 NO RMS Displacement 0.094495 0.001200 NO Predicted change in Energy=-8.643936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143466 -0.176033 -0.001151 2 6 0 0.018421 -0.049808 1.542236 3 6 0 1.474447 -0.037571 2.044986 4 6 0 2.269364 -1.280296 1.646030 5 1 0 3.281757 -1.219397 2.052239 6 1 0 1.778937 -2.175974 2.065089 7 1 0 2.340162 -1.387084 0.560407 8 6 0 1.492133 0.134181 3.553674 9 1 0 2.516200 0.272480 3.913614 10 1 0 0.874010 0.978479 3.874626 11 1 0 1.093262 -0.785700 3.982292 12 17 0 2.315213 1.468720 1.312584 13 1 0 -0.473749 0.851910 1.913172 14 1 0 -0.468660 -0.903183 2.019248 15 6 0 -1.517603 -0.043459 -0.505195 16 6 0 -2.056445 -1.032779 -1.445870 17 1 0 -3.099324 -0.867684 -1.715348 18 1 0 -1.459509 -0.902002 -2.365814 19 1 0 -1.862722 -2.057105 -1.110748 20 6 0 -2.364767 1.089449 -0.116521 21 1 0 -3.060194 1.360419 -0.919384 22 1 0 -2.992756 0.720509 0.717203 23 1 0 -1.788932 1.950080 0.214776 24 1 0 0.318805 -1.079963 -0.407391 25 1 0 0.379330 0.689245 -0.461421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556979 0.000000 3 C 2.612181 1.540428 0.000000 4 C 3.123196 2.567415 1.528209 0.000000 5 H 4.127611 3.503913 2.159429 1.092545 0.000000 6 H 3.459009 2.809516 2.160066 1.103797 1.781480 7 H 2.819645 2.853555 2.185091 1.093158 1.772085 8 C 3.925328 2.500313 1.518536 2.498787 2.699858 9 H 4.753984 3.459220 2.161747 2.759344 2.505292 10 H 4.170108 2.688764 2.177261 3.466370 3.734836 11 H 4.215330 2.765989 2.111434 2.661947 2.950035 12 Cl 3.236697 2.762955 1.874090 2.769544 2.950808 13 H 2.197813 1.092208 2.145698 3.484585 4.291093 14 H 2.171753 1.092262 2.127348 2.788957 3.763869 15 C 1.469656 2.559567 3.931389 4.527544 5.563916 16 C 2.545725 3.768299 5.063962 5.322944 6.384982 17 H 3.486251 4.582696 5.979011 6.347592 7.418666 18 H 2.801898 4.264196 5.367541 5.490218 6.488416 19 H 2.779475 3.821814 5.017357 5.027663 6.096877 20 C 2.559088 3.119129 4.547730 5.495220 6.474374 21 H 3.422154 4.186428 5.595072 6.477570 7.463668 22 H 3.072178 3.215782 4.721610 5.705773 6.701871 23 H 2.697135 3.004701 4.236752 5.380854 6.255697 24 H 1.093533 2.225421 2.904521 2.839252 3.853351 25 H 1.110797 2.165894 2.830127 3.448576 4.287831 6 7 8 9 10 6 H 0.000000 7 H 1.789242 0.000000 8 C 2.763143 3.463098 0.000000 9 H 3.155239 3.745550 1.094256 0.000000 10 H 3.747519 4.327764 1.094498 1.787944 0.000000 11 H 2.465498 3.691303 1.090409 1.774603 1.781009 12 Cl 3.760006 2.953305 2.735131 2.869972 2.980178 13 H 3.777003 3.842025 2.659150 3.643803 2.383228 14 H 2.583368 3.201852 2.697276 3.725614 2.964093 15 C 4.692671 4.221751 5.056134 5.991432 5.093820 16 C 5.323898 4.845702 6.240965 7.164974 6.398469 17 H 6.308784 5.919192 7.060298 8.032390 7.102359 18 H 5.634132 4.820329 6.695238 7.524419 6.922761 19 H 4.833400 4.572299 6.149278 7.060180 6.446583 20 C 5.709001 5.359832 5.409117 6.382261 5.141132 21 H 6.695547 6.237178 6.498892 7.459065 6.213403 22 H 5.742427 5.736423 5.338875 6.384855 4.998775 23 H 5.760007 5.320295 5.021068 5.918607 4.629230 24 H 3.073497 2.262043 4.305913 5.032766 4.783420 25 H 4.068370 3.033173 4.203263 4.886802 4.373748 11 12 13 14 15 11 H 0.000000 12 Cl 3.701745 0.000000 13 H 3.068965 2.918813 0.000000 14 H 2.511363 3.724949 1.758303 0.000000 15 C 5.244528 4.503497 2.782052 2.865697 0.000000 16 C 6.280656 5.742644 4.164149 3.813777 1.467642 17 H 7.074432 6.629054 4.797583 4.568245 2.155379 18 H 6.843144 5.779226 4.728388 4.495615 2.049970 19 H 6.024398 5.979893 4.419921 3.615497 2.130862 20 C 5.681057 4.907993 2.784246 3.482429 1.467049 21 H 6.773732 5.821375 3.869322 4.524987 2.126502 22 H 5.442886 5.393407 2.791595 3.271507 2.062518 23 H 5.475921 4.275617 2.412516 3.624962 2.136861 24 H 4.467179 3.666026 3.121744 2.557328 2.110995 25 H 4.736217 2.739036 2.528417 3.067350 2.033992 16 17 18 19 20 16 C 0.000000 17 H 1.089711 0.000000 18 H 1.104415 1.764448 0.000000 19 H 1.095025 1.819189 1.752722 0.000000 20 C 2.523109 2.631766 3.137625 3.337864 0.000000 21 H 2.648036 2.366333 3.126164 3.626297 1.096191 22 H 2.937615 2.907064 3.806361 3.511911 1.107061 23 H 3.424435 3.658182 3.860355 4.221373 1.087212 24 H 2.592774 3.665981 2.651318 2.491702 3.463020 25 H 3.141258 4.012155 3.088706 3.604284 2.794492 21 22 23 24 25 21 H 0.000000 22 H 1.758537 0.000000 23 H 1.802811 1.792616 0.000000 24 H 4.199432 3.933554 3.743101 0.000000 25 H 3.534194 3.572268 2.597750 1.771068 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020815 0.272975 -0.424913 2 6 0 -0.031207 0.134849 0.714542 3 6 0 -1.496881 0.301380 0.270710 4 6 0 -1.784433 1.645620 -0.396939 5 1 0 -2.841786 1.708229 -0.664780 6 1 0 -1.555569 2.460257 0.311832 7 1 0 -1.190908 1.784691 -1.304343 8 6 0 -2.416965 0.100099 1.461879 9 1 0 -3.463532 0.088530 1.142565 10 1 0 -2.188428 -0.824446 2.001244 11 1 0 -2.264947 0.950447 2.127304 12 17 0 -1.878287 -1.065924 -0.952900 13 1 0 0.061508 -0.831299 1.215421 14 1 0 0.156878 0.906710 1.464136 15 6 0 2.408196 -0.026394 -0.043546 16 6 0 3.486708 0.904802 -0.395200 17 1 0 4.466987 0.611189 -0.020616 18 1 0 3.538517 0.873306 -1.497950 19 1 0 3.228176 1.937982 -0.140677 20 6 0 2.753861 -1.268363 0.656641 21 1 0 3.760326 -1.609850 0.388221 22 1 0 2.799813 -1.002935 1.730428 23 1 0 2.017056 -2.053711 0.507059 24 1 0 0.973115 1.238200 -0.936655 25 1 0 0.793105 -0.506399 -1.182933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1788759 0.6481069 0.6182822 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 550.3119326454 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.90D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999950 -0.009773 -0.002063 -0.000673 Ang= -1.15 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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 266. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1164 259. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 529. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1447 1422. Error on total polarization charges = 0.00871 SCF Done: E(RB3LYP) = -774.493281539 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.001710120 0.000189460 -0.003416978 2 6 0.001276907 0.001605540 -0.000916795 3 6 -0.000374621 -0.001713475 -0.004283402 4 6 -0.000146010 0.000294173 -0.002011467 5 1 0.000675233 -0.000988822 -0.000059684 6 1 0.001828351 0.004256368 -0.002510581 7 1 0.000586873 -0.001416279 0.000348812 8 6 -0.000201783 0.002461847 0.001521963 9 1 -0.001291580 -0.000163717 0.000493136 10 1 0.001146691 -0.000290813 0.000728397 11 1 -0.001691695 -0.001540578 0.005175191 12 17 -0.000375460 -0.001872335 -0.001143015 13 1 -0.001356166 0.000617874 -0.002070522 14 1 -0.001835399 -0.002163478 0.000125073 15 6 -0.006051616 -0.001404725 0.001043824 16 6 0.001727153 0.004113889 -0.001054337 17 1 -0.000953576 -0.000972929 0.002657700 18 1 0.001971681 -0.001899915 -0.001151099 19 1 0.001079075 -0.000736729 -0.000102847 20 6 0.002251032 -0.000221780 -0.004597147 21 1 0.000181875 -0.000781229 0.001351969 22 1 0.000602117 0.000840026 0.000379577 23 1 -0.000616952 0.002298104 0.004319766 24 1 -0.000171380 0.000108409 0.003388513 25 1 0.000029131 -0.000618886 0.001783954 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051616 RMS 0.001967308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007897775 RMS 0.001800558 Search for a local minimum. Step number 20 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 19 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.97833 0.00002 0.00194 0.00236 0.00244 Eigenvalues --- 0.00295 0.00467 0.00565 0.02038 0.03095 Eigenvalues --- 0.03324 0.03712 0.04777 0.05000 0.05372 Eigenvalues --- 0.05463 0.05578 0.05708 0.05925 0.06599 Eigenvalues --- 0.06681 0.07211 0.07666 0.08314 0.08877 Eigenvalues --- 0.09612 0.12486 0.13438 0.14625 0.14744 Eigenvalues --- 0.15746 0.15957 0.15984 0.16007 0.16014 Eigenvalues --- 0.16051 0.16102 0.16184 0.16641 0.17640 Eigenvalues --- 0.17721 0.19331 0.20073 0.23752 0.24409 Eigenvalues --- 0.25940 0.26552 0.28398 0.28625 0.29973 Eigenvalues --- 0.30590 0.32506 0.33498 0.34311 0.34381 Eigenvalues --- 0.34590 0.34735 0.34790 0.34795 0.34800 Eigenvalues --- 0.34814 0.34814 0.34821 0.34833 0.34909 Eigenvalues --- 0.35073 0.35724 0.35977 0.38792 RFO step: Lambda=-1.97833165D+00 EMin=-1.97832948D+00 I= 1 Eig= -1.98D+00 Dot1= -1.24D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.24D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.52D-04. Quartic linear search produced a step of -0.97023. Iteration 1 RMS(Cart)= 0.16246882 RMS(Int)= 0.00897902 Iteration 2 RMS(Cart)= 0.01248354 RMS(Int)= 0.00181216 Iteration 3 RMS(Cart)= 0.00012137 RMS(Int)= 0.00180938 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00180938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94226 -0.00479 -0.00717 -0.04957 -0.05675 2.88552 R2 2.77725 -0.00105 -0.00311 0.00159 -0.00152 2.77573 R3 2.06648 -0.00142 -0.00555 -0.00276 -0.00831 2.05817 R4 2.09910 -0.00121 -0.00361 -0.04724 -0.05085 2.04826 R5 2.91099 -0.00044 -0.00292 0.05280 0.04989 2.96088 R6 2.06397 0.00042 0.00037 0.01050 0.01088 2.07485 R7 2.06408 0.00256 0.00690 0.07096 0.07786 2.14193 R8 2.88790 0.00089 -0.00138 0.03376 0.03238 2.92027 R9 2.86962 0.00790 0.01981 0.18731 0.20712 3.07674 R10 3.54152 -0.00123 -0.00738 0.11863 0.11125 3.65277 R11 2.06461 0.00055 0.00118 0.01555 0.01673 2.08134 R12 2.08587 -0.00521 -0.01337 -0.10786 -0.12123 1.96465 R13 2.06577 -0.00018 -0.00085 0.00723 0.00639 2.07215 R14 2.06784 -0.00107 -0.00213 -0.00777 -0.00990 2.05794 R15 2.06830 -0.00065 -0.00183 0.00723 0.00540 2.07370 R16 2.06058 0.00394 0.01090 0.08334 0.09424 2.15481 R17 2.77344 -0.00196 -0.00444 -0.08829 -0.09273 2.68071 R18 2.77232 0.00062 -0.00189 -0.16278 -0.16467 2.60765 R19 2.05926 0.00011 0.00063 0.02415 0.02477 2.08403 R20 2.08704 0.00179 0.00363 -0.01885 -0.01523 2.07182 R21 2.06930 0.00086 0.00398 0.02163 0.02561 2.09491 R22 2.07150 -0.00129 0.00069 -0.03415 -0.03346 2.03804 R23 2.09204 -0.00035 -0.00300 0.10707 0.10407 2.19611 R24 2.05453 0.00281 0.00428 0.02795 0.03223 2.08676 A1 2.01515 -0.00334 -0.01470 -0.12984 -0.14417 1.87098 A2 1.97285 -0.00094 -0.02177 -0.00924 -0.02913 1.94372 A3 1.87408 -0.00048 -0.00892 0.00781 0.00252 1.87660 A4 1.92028 0.00281 0.01702 0.07565 0.08620 2.00648 A5 1.80049 0.00178 0.01153 0.07225 0.08078 1.88127 A6 1.86609 0.00058 0.02156 -0.00288 0.01395 1.88003 A7 2.00693 -0.00251 -0.01089 -0.03607 -0.04703 1.95991 A8 1.93556 -0.00111 -0.00930 0.01015 0.00075 1.93632 A9 1.89991 0.00019 -0.00919 0.00774 -0.00110 1.89880 A10 1.88444 0.00229 0.01206 0.00093 0.01260 1.89704 A11 1.85999 0.00147 0.01564 0.01396 0.02942 1.88941 A12 1.87105 -0.00009 0.00328 0.00596 0.00909 1.88013 A13 1.98231 0.00047 0.00614 0.04255 0.05004 2.03235 A14 1.91363 -0.00195 -0.00280 -0.07334 -0.07832 1.83531 A15 1.87851 0.00026 -0.00528 0.00185 -0.00261 1.87590 A16 1.92334 0.00285 0.02345 0.05934 0.08366 2.00700 A17 1.89464 -0.00239 -0.02164 -0.06313 -0.08497 1.80967 A18 1.86726 0.00070 -0.00166 0.03118 0.03027 1.89753 A19 1.91730 0.00135 0.00963 -0.00991 -0.00044 1.91686 A20 1.90672 -0.00097 -0.00226 -0.01589 -0.01799 1.88873 A21 1.95238 0.00205 0.00857 0.04731 0.05588 2.00826 A22 1.89208 -0.00027 -0.00366 0.01416 0.01047 1.90256 A23 1.89091 -0.00127 -0.00274 -0.01726 -0.02026 1.87064 A24 1.90344 -0.00096 -0.01016 -0.01914 -0.02902 1.87442 A25 1.93050 0.00018 0.00081 -0.00572 -0.00605 1.92445 A26 1.95197 0.00022 -0.00761 0.01767 0.00879 1.96076 A27 1.86592 0.00569 0.03729 0.12594 0.16074 2.02665 A28 1.91195 -0.00112 -0.01103 -0.02750 -0.03828 1.87367 A29 1.89617 -0.00228 -0.00666 -0.04203 -0.05086 1.84531 A30 1.90594 -0.00268 -0.01260 -0.06826 -0.08323 1.82272 A31 2.09705 -0.00332 -0.00845 -0.09883 -0.10727 1.98979 A32 2.11616 -0.00154 -0.00323 0.02512 0.02191 2.13807 A33 2.06957 0.00486 0.01187 0.07350 0.08538 2.15495 A34 1.99078 -0.00094 -0.00114 0.01331 0.00756 1.99834 A35 1.82929 0.00199 0.02222 0.01873 0.03917 1.86846 A36 1.94922 -0.00096 -0.01396 -0.13771 -0.15525 1.79397 A37 1.86852 0.00172 0.02899 0.07523 0.10116 1.96968 A38 1.96786 -0.00001 -0.01005 -0.00890 -0.02566 1.94220 A39 1.84426 -0.00154 -0.02375 0.05868 0.03510 1.87936 A40 1.94249 0.00004 -0.01174 0.07202 0.05724 1.99973 A41 1.84392 -0.00060 0.00542 -0.21153 -0.20527 1.63865 A42 1.96728 0.00351 0.03264 0.02178 0.05171 2.01899 A43 1.84844 -0.00039 -0.01896 0.00098 -0.01756 1.83087 A44 1.94283 -0.00008 0.00906 0.00539 0.00995 1.95279 A45 1.91216 -0.00284 -0.02125 0.10082 0.08086 1.99302 D1 -3.03130 0.00013 0.07842 -0.01765 0.06199 -2.96930 D2 -0.88728 0.00041 0.07899 -0.03552 0.04479 -0.84249 D3 1.16711 -0.00024 0.07212 -0.01757 0.05566 1.22277 D4 1.01927 0.00002 0.08710 0.00069 0.08594 1.10521 D5 -3.11990 0.00029 0.08767 -0.01717 0.06873 -3.05117 D6 -1.06551 -0.00036 0.08080 0.00078 0.07960 -0.98591 D7 -1.03451 0.00015 0.07873 0.00453 0.08392 -0.95059 D8 1.10950 0.00043 0.07930 -0.01333 0.06672 1.17622 D9 -3.11929 -0.00022 0.07243 0.00462 0.07759 -3.04170 D10 -2.28646 -0.00023 0.02701 0.00479 0.03201 -2.25445 D11 0.88612 -0.00054 0.01804 0.01151 0.02973 0.91585 D12 -0.02791 -0.00186 -0.00061 -0.05094 -0.05556 -0.08347 D13 -3.13852 -0.00217 -0.00958 -0.04423 -0.05785 3.08682 D14 1.95802 0.00087 0.03779 0.01347 0.05511 2.01313 D15 -1.15259 0.00056 0.02883 0.02018 0.05283 -1.09976 D16 -1.01316 0.00130 0.06292 0.02675 0.08928 -0.92388 D17 3.10991 -0.00127 0.02967 -0.02553 0.00526 3.11517 D18 1.08472 -0.00122 0.03598 -0.02479 0.01080 1.09553 D19 3.09888 0.00275 0.07345 0.03838 0.11140 -3.07291 D20 0.93876 0.00017 0.04020 -0.01391 0.02737 0.96613 D21 -1.08643 0.00022 0.04651 -0.01317 0.03292 -1.05351 D22 1.09363 0.00103 0.05563 0.02413 0.07906 1.17270 D23 -1.06648 -0.00154 0.02237 -0.02815 -0.00497 -1.07145 D24 -3.09167 -0.00149 0.02869 -0.02741 0.00058 -3.09109 D25 -3.11829 0.00007 0.02382 -0.00310 0.01942 -3.09886 D26 -1.04491 -0.00005 0.02373 -0.00135 0.02111 -1.02380 D27 1.06430 -0.00059 0.01496 -0.00556 0.00790 1.07220 D28 -0.96346 0.00003 0.04326 -0.02285 0.02258 -0.94088 D29 1.10992 -0.00008 0.04317 -0.02110 0.02427 1.13419 D30 -3.06406 -0.00062 0.03439 -0.02531 0.01106 -3.05300 D31 1.07617 0.00109 0.04148 0.01133 0.05210 1.12827 D32 -3.13364 0.00098 0.04139 0.01308 0.05379 -3.07985 D33 -1.02443 0.00044 0.03261 0.00887 0.04058 -0.98385 D34 -3.01622 0.00080 -0.06470 0.04551 -0.01912 -3.03534 D35 -0.87996 -0.00037 -0.08347 0.01847 -0.06619 -0.94614 D36 1.20544 0.00008 -0.07967 0.02490 -0.05526 1.15018 D37 1.07268 -0.00042 -0.08753 0.00144 -0.08405 0.98863 D38 -3.07424 -0.00159 -0.10630 -0.02560 -0.13112 3.07782 D39 -0.98884 -0.00114 -0.10249 -0.01917 -0.12020 -1.10904 D40 -0.98391 0.00048 -0.07327 0.02681 -0.04674 -1.03066 D41 1.15235 -0.00068 -0.09205 -0.00022 -0.09381 1.05854 D42 -3.04544 -0.00023 -0.08824 0.00620 -0.08289 -3.12833 D43 3.08987 -0.00209 -0.08890 -0.06994 -0.15721 2.93266 D44 -1.15533 0.00077 -0.03942 0.04011 0.00199 -1.15334 D45 0.83326 -0.00038 -0.06171 0.05513 -0.00934 0.82391 D46 -0.08188 -0.00189 -0.08035 -0.07723 -0.15607 -0.23795 D47 1.95610 0.00096 -0.03087 0.03283 0.00314 1.95923 D48 -2.33850 -0.00019 -0.05316 0.04784 -0.00820 -2.34670 D49 2.58962 0.00078 -0.13253 0.07327 -0.05758 2.53205 D50 -1.69516 0.00001 -0.15743 -0.00823 -0.16525 -1.86041 D51 0.39251 -0.00188 -0.16132 -0.00855 -0.17184 0.22067 D52 -0.52146 0.00062 -0.14111 0.08285 -0.05665 -0.57811 D53 1.47694 -0.00016 -0.16601 0.00136 -0.16432 1.31262 D54 -2.71857 -0.00205 -0.16990 0.00104 -0.17092 -2.88949 Item Value Threshold Converged? Maximum Force 0.007898 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.573669 0.001800 NO RMS Displacement 0.164903 0.001200 NO Predicted change in Energy=-3.535083D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113999 -0.224072 -0.086583 2 6 0 -0.043851 -0.086199 1.432511 3 6 0 1.431207 -0.073291 1.960702 4 6 0 2.333070 -1.245307 1.512253 5 1 0 3.326516 -1.151861 1.978527 6 1 0 1.893166 -2.132969 1.827541 7 1 0 2.489406 -1.323309 0.429725 8 6 0 1.304545 0.119553 3.572413 9 1 0 2.290996 0.247862 4.015590 10 1 0 0.707744 1.000225 3.841550 11 1 0 0.818161 -0.738900 4.144009 12 17 0 2.301020 1.484016 1.216011 13 1 0 -0.545383 0.831515 1.766860 14 1 0 -0.582207 -0.965085 1.904180 15 6 0 -1.508702 0.015058 -0.480462 16 6 0 -2.051288 -0.990091 -1.321665 17 1 0 -3.144687 -0.934265 -1.454243 18 1 0 -1.504407 -0.944772 -2.270806 19 1 0 -1.755687 -1.926501 -0.807175 20 6 0 -2.207120 1.139271 -0.089947 21 1 0 -2.904070 1.511782 -0.823856 22 1 0 -2.861558 0.562648 0.678017 23 1 0 -1.600842 1.950178 0.350798 24 1 0 0.300728 -1.174957 -0.418300 25 1 0 0.491158 0.566906 -0.514318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526950 0.000000 3 C 2.569391 1.566828 0.000000 4 C 3.096343 2.645684 1.545343 0.000000 5 H 4.118570 3.576750 2.180786 1.101399 0.000000 6 H 3.366967 2.845584 2.115044 1.039647 1.743521 7 H 2.872736 2.992226 2.241924 1.096537 1.768880 8 C 3.939365 2.537654 1.628142 2.676746 2.871469 9 H 4.778551 3.497915 2.250543 2.915137 2.679767 10 H 4.195759 2.747486 2.283292 3.620735 3.867854 11 H 4.362554 2.919128 2.363406 3.078561 3.339415 12 Cl 3.232125 2.830348 1.932963 2.745540 2.929321 13 H 2.176144 1.097963 2.182466 3.558582 4.355478 14 H 2.175191 1.133463 2.202800 2.954822 3.913889 15 C 1.468850 2.411537 3.822323 4.507621 5.548664 16 C 2.421839 3.525948 4.872600 5.226741 6.311752 17 H 3.399991 4.320619 5.774248 6.237200 7.328556 18 H 2.687652 4.072460 5.223310 5.397044 6.437200 19 H 2.472379 3.366495 4.609971 4.749917 5.847136 20 C 2.497974 2.915371 4.348896 5.372763 6.336324 21 H 3.367678 3.978139 5.390811 6.362906 7.332704 22 H 2.958483 2.988267 4.525211 5.563166 6.551575 23 H 2.670088 2.782293 3.984914 5.199593 6.045743 24 H 1.089136 2.174771 2.855048 2.803996 3.860143 25 H 1.083890 2.122009 2.723833 3.283861 4.148215 6 7 8 9 10 6 H 0.000000 7 H 1.721902 0.000000 8 C 2.909452 3.655440 0.000000 9 H 3.257942 3.919997 1.089016 0.000000 10 H 3.908754 4.495963 1.097355 1.761541 0.000000 11 H 2.909482 4.114669 1.140278 1.777479 1.768680 12 Cl 3.690921 2.921439 2.899544 3.060363 3.109025 13 H 3.839058 3.954888 2.681258 3.666400 2.429636 14 H 2.738119 3.425953 2.742129 3.766243 3.046279 15 C 4.638276 4.313298 4.934681 5.891213 4.956105 16 C 5.175170 4.878146 6.036963 6.991012 6.183236 17 H 6.130821 5.953461 6.795107 7.801484 6.828536 18 H 5.454518 4.835980 6.570100 7.439505 6.785095 19 H 4.505384 4.462576 5.721202 6.660523 6.020371 20 C 5.585397 5.328388 5.175374 6.154925 4.896166 21 H 6.582369 6.220835 6.243230 7.211549 5.922238 22 H 5.585263 5.679023 5.092178 6.147138 4.789502 23 H 5.573235 5.239473 4.708637 5.610257 4.291542 24 H 2.915038 2.351907 4.313837 5.064085 4.800354 25 H 3.839173 2.908113 4.190834 4.884800 4.382722 11 12 13 14 15 11 H 0.000000 12 Cl 3.964013 0.000000 13 H 3.158528 2.971733 0.000000 14 H 2.651231 3.845083 1.802216 0.000000 15 C 5.231490 4.421520 2.577798 2.739634 0.000000 16 C 6.178222 5.612806 3.889085 3.544700 1.418572 17 H 6.861688 6.529476 4.499985 4.224484 2.127419 18 H 6.825435 5.704224 4.514163 4.275672 2.031409 19 H 5.705201 5.672899 3.961962 3.106900 1.984288 20 C 5.532291 4.706134 2.510740 3.323432 1.379907 21 H 6.603049 5.590597 3.569030 4.355238 2.074886 22 H 5.219911 5.271676 2.573429 3.005476 1.863370 23 H 5.241295 4.023732 2.090605 3.456786 2.108120 24 H 4.612217 3.707057 3.084924 2.493498 2.166573 25 H 4.848924 2.666594 2.519564 3.057489 2.074879 16 17 18 19 20 16 C 0.000000 17 H 1.102821 0.000000 18 H 1.096358 1.832322 0.000000 19 H 1.108577 1.825527 1.780210 0.000000 20 C 2.464872 2.653279 3.097287 3.180750 0.000000 21 H 2.689688 2.537407 3.176063 3.625032 1.078483 22 H 2.658245 2.620581 3.579068 3.102356 1.162132 23 H 3.412509 3.736529 3.906769 4.048892 1.104265 24 H 2.526307 3.605829 2.596782 2.223711 3.428231 25 H 3.088703 4.044298 3.058219 3.369148 2.790770 21 22 23 24 25 21 H 0.000000 22 H 1.777156 0.000000 23 H 1.808426 1.903081 0.000000 24 H 4.201639 3.771106 3.738175 0.000000 25 H 3.537821 3.558425 2.652986 1.754870 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021619 0.306682 -0.515312 2 6 0 0.075950 0.205691 0.679295 3 6 0 -1.427029 0.352758 0.261713 4 6 0 -1.790389 1.601531 -0.572925 5 1 0 -2.874330 1.618393 -0.767518 6 1 0 -1.531701 2.445783 -0.024121 7 1 0 -1.285860 1.674315 -1.543774 8 6 0 -2.271515 0.178870 1.642819 9 1 0 -3.339738 0.159905 1.431882 10 1 0 -2.025015 -0.752560 2.168047 11 1 0 -2.125611 0.994245 2.426469 12 17 0 -1.850019 -1.122092 -0.913975 13 1 0 0.204047 -0.751661 1.201397 14 1 0 0.323567 1.034201 1.412094 15 6 0 2.358264 -0.080348 -0.045089 16 6 0 3.378067 0.848242 -0.376858 17 1 0 4.336732 0.679129 0.141388 18 1 0 3.477117 0.840579 -1.468705 19 1 0 2.929507 1.819489 -0.086314 20 6 0 2.594385 -1.262017 0.627257 21 1 0 3.548186 -1.717340 0.412618 22 1 0 2.737005 -0.740281 1.655850 23 1 0 1.772004 -1.998585 0.603632 24 1 0 0.965578 1.288261 -0.983905 25 1 0 0.702712 -0.426768 -1.246864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0844252 0.6787280 0.6522402 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.7145841965 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.80D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999879 0.013506 -0.007706 0.000822 Ang= 1.78 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999708 0.023510 -0.005504 0.001283 Ang= 2.77 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= 9082800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1364 638. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1308 90. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -774.461679147 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0060 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 -0.004177421 0.003555300 0.010938843 2 6 0.016010512 -0.014726601 0.018779037 3 6 -0.012763271 0.004456091 0.026269847 4 6 0.013205711 0.036963266 -0.001308846 5 1 -0.005254394 -0.000429476 -0.001087555 6 1 -0.016989852 -0.037638209 0.014943175 7 1 -0.003421923 0.006032934 0.001509498 8 6 0.002391130 -0.013121533 -0.010245272 9 1 0.004395763 0.000574175 -0.001043926 10 1 0.001773102 0.000552384 -0.007960025 11 1 0.010188371 0.011580141 -0.024600875 12 17 -0.010228989 -0.008773455 0.011545559 13 1 0.004487784 -0.004884812 0.000973304 14 1 0.012461250 0.016660360 -0.006087648 15 6 0.051925090 -0.019467367 -0.029774822 16 6 -0.028736813 -0.028721563 0.002353707 17 1 0.008048931 -0.000777595 -0.005016977 18 1 -0.000040811 -0.003069120 -0.003277897 19 1 -0.006298891 -0.002887449 -0.013349460 20 6 -0.024689244 0.029135632 0.035690068 21 1 -0.009340612 0.000845680 -0.006819854 22 1 0.008138209 0.022805248 -0.006952637 23 1 -0.010334238 -0.007912348 0.001918783 24 1 -0.005378456 -0.001816312 -0.002613252 25 1 0.004629060 0.011064631 -0.004782775 ------------------------------------------------------------------- Cartesian Forces: Max 0.051925090 RMS 0.015177728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061625257 RMS 0.012202025 Search for a local minimum. Step number 21 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.16472394 RMS(Int)= 0.00906216 Iteration 2 RMS(Cart)= 0.01277127 RMS(Int)= 0.00010219 Iteration 3 RMS(Cart)= 0.00011770 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 21 20 19 ITU= 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97023. Iteration 1 RMS(Cart)= 0.09145558 RMS(Int)= 0.00424630 Iteration 2 RMS(Cart)= 0.00516174 RMS(Int)= 0.00090988 Iteration 3 RMS(Cart)= 0.00002008 RMS(Int)= 0.00090976 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00090976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94226 -0.00479 -0.00717 0.00000 -0.06392 2.87834 R2 2.77725 -0.00105 -0.00311 0.00000 -0.00463 2.77262 R3 2.06648 -0.00142 -0.00555 0.00000 -0.01386 2.05262 R4 2.09910 -0.00121 -0.00361 0.00000 -0.05446 2.04465 R5 2.91099 -0.00044 -0.00292 0.00000 0.04697 2.95796 R6 2.06397 0.00042 0.00037 0.00000 0.01125 2.07522 R7 2.06408 0.00256 0.00690 0.00000 0.08476 2.14883 R8 2.88790 0.00089 -0.00138 0.00000 0.03100 2.91890 R9 2.86962 0.00790 0.01981 0.00000 0.22693 3.09655 R10 3.54152 -0.00123 -0.00738 0.00000 0.10388 3.64539 R11 2.06461 0.00055 0.00118 0.00000 0.01791 2.08252 R12 2.08587 -0.00521 -0.01337 0.00000 -0.13460 1.95128 R13 2.06577 -0.00018 -0.00085 0.00000 0.00554 2.07131 R14 2.06784 -0.00107 -0.00213 0.00000 -0.01203 2.05581 R15 2.06830 -0.00065 -0.00183 0.00000 0.00357 2.07187 R16 2.06058 0.00394 0.01090 0.00000 0.10514 2.16571 R17 2.77344 -0.00196 -0.00444 0.00000 -0.09716 2.67628 R18 2.77232 0.00062 -0.00189 0.00000 -0.16657 2.60575 R19 2.05926 0.00011 0.00063 0.00000 0.02540 2.08466 R20 2.08704 0.00179 0.00363 0.00000 -0.01160 2.07544 R21 2.06930 0.00086 0.00398 0.00000 0.02959 2.09889 R22 2.07150 -0.00129 0.00069 0.00000 -0.03278 2.03872 R23 2.09204 -0.00035 -0.00300 0.00000 0.10107 2.19311 R24 2.05453 0.00281 0.00428 0.00000 0.03651 2.09104 A1 2.01515 -0.00334 -0.01470 0.00000 -0.15917 1.85599 A2 1.97285 -0.00094 -0.02177 0.00000 -0.05023 1.92262 A3 1.87408 -0.00048 -0.00892 0.00000 -0.00537 1.86871 A4 1.92028 0.00281 0.01702 0.00000 0.09980 2.02008 A5 1.80049 0.00178 0.01153 0.00000 0.09049 1.89098 A6 1.86609 0.00058 0.02156 0.00000 0.03342 1.89950 A7 2.00693 -0.00251 -0.01089 0.00000 -0.05789 1.94905 A8 1.93556 -0.00111 -0.00930 0.00000 -0.00835 1.92721 A9 1.89991 0.00019 -0.00919 0.00000 -0.00989 1.89001 A10 1.88444 0.00229 0.01206 0.00000 0.02411 1.90856 A11 1.85999 0.00147 0.01564 0.00000 0.04467 1.90466 A12 1.87105 -0.00009 0.00328 0.00000 0.01192 1.88297 A13 1.98231 0.00047 0.00614 0.00000 0.05611 2.03842 A14 1.91363 -0.00195 -0.00280 0.00000 -0.08275 1.83088 A15 1.87851 0.00026 -0.00528 0.00000 -0.00781 1.87070 A16 1.92334 0.00285 0.02345 0.00000 0.10720 2.03054 A17 1.89464 -0.00239 -0.02164 0.00000 -0.10631 1.78833 A18 1.86726 0.00070 -0.00166 0.00000 0.02922 1.89648 A19 1.91730 0.00135 0.00963 0.00000 0.00897 1.92627 A20 1.90672 -0.00097 -0.00226 0.00000 -0.02012 1.88659 A21 1.95238 0.00205 0.00857 0.00000 0.06429 2.01667 A22 1.89208 -0.00027 -0.00366 0.00000 0.00689 1.89897 A23 1.89091 -0.00127 -0.00274 0.00000 -0.02343 1.86748 A24 1.90344 -0.00096 -0.01016 0.00000 -0.03903 1.86441 A25 1.93050 0.00018 0.00081 0.00000 -0.00618 1.92432 A26 1.95197 0.00022 -0.00761 0.00000 0.00090 1.95287 A27 1.86592 0.00569 0.03729 0.00000 0.19699 2.06291 A28 1.91195 -0.00112 -0.01103 0.00000 -0.04938 1.86258 A29 1.89617 -0.00228 -0.00666 0.00000 -0.05898 1.83719 A30 1.90594 -0.00268 -0.01260 0.00000 -0.09623 1.80972 A31 2.09705 -0.00332 -0.00845 0.00000 -0.11572 1.98133 A32 2.11616 -0.00154 -0.00323 0.00000 0.01868 2.13484 A33 2.06957 0.00486 0.01187 0.00000 0.09726 2.16683 A34 1.99078 -0.00094 -0.00114 0.00000 0.00434 1.99512 A35 1.82929 0.00199 0.02222 0.00000 0.06026 1.88954 A36 1.94922 -0.00096 -0.01396 0.00000 -0.17007 1.77915 A37 1.86852 0.00172 0.02899 0.00000 0.12804 1.99656 A38 1.96786 -0.00001 -0.01005 0.00000 -0.03777 1.93009 A39 1.84426 -0.00154 -0.02375 0.00000 0.01193 1.85619 A40 1.94249 0.00004 -0.01174 0.00000 0.04362 1.98611 A41 1.84392 -0.00060 0.00542 0.00000 -0.19936 1.64456 A42 1.96728 0.00351 0.03264 0.00000 0.08355 2.05083 A43 1.84844 -0.00039 -0.01896 0.00000 -0.03820 1.81024 A44 1.94283 -0.00008 0.00906 0.00000 0.01687 1.95970 A45 1.91216 -0.00284 -0.02125 0.00000 0.06190 1.97405 D1 -3.03130 0.00013 0.07842 0.00000 0.14101 -2.89029 D2 -0.88728 0.00041 0.07899 0.00000 0.12456 -0.76272 D3 1.16711 -0.00024 0.07212 0.00000 0.12824 1.29535 D4 1.01927 0.00002 0.08710 0.00000 0.17206 1.19133 D5 -3.11990 0.00029 0.08767 0.00000 0.15561 -2.96429 D6 -1.06551 -0.00036 0.08080 0.00000 0.15930 -0.90621 D7 -1.03451 0.00015 0.07873 0.00000 0.16298 -0.87153 D8 1.10950 0.00043 0.07930 0.00000 0.14653 1.25603 D9 -3.11929 -0.00022 0.07243 0.00000 0.15022 -2.96907 D10 -2.28646 -0.00023 0.02701 0.00000 0.05911 -2.22735 D11 0.88612 -0.00054 0.01804 0.00000 0.04829 0.93441 D12 -0.02791 -0.00186 -0.00061 0.00000 -0.05815 -0.08606 D13 3.14467 -0.00217 -0.00958 0.00000 -0.06897 3.07570 D14 1.95802 0.00087 0.03779 0.00000 0.09414 2.05216 D15 -1.15259 0.00056 0.02883 0.00000 0.08333 -1.06926 D16 -1.01316 0.00130 0.06292 0.00000 0.15205 -0.86111 D17 3.10991 -0.00127 0.02967 0.00000 0.03540 -3.13787 D18 1.08472 -0.00122 0.03598 0.00000 0.04658 1.13130 D19 -3.18431 0.00275 0.07345 0.00000 0.18492 -2.99939 D20 0.93876 0.00017 0.04020 0.00000 0.06827 1.00703 D21 -1.08643 0.00022 0.04651 0.00000 0.07945 -1.00698 D22 1.09363 0.00103 0.05563 0.00000 0.13419 1.22782 D23 -1.06648 -0.00154 0.02237 0.00000 0.01754 -1.04894 D24 -3.09167 -0.00149 0.02869 0.00000 0.02871 -3.06295 D25 -3.11829 0.00007 0.02382 0.00000 0.04273 -3.07555 D26 -1.04491 -0.00005 0.02373 0.00000 0.04422 -1.00068 D27 1.06430 -0.00059 0.01496 0.00000 0.02207 1.08638 D28 -0.96346 0.00003 0.04326 0.00000 0.06705 -0.89642 D29 1.10992 -0.00008 0.04317 0.00000 0.06854 1.17845 D30 -3.06406 -0.00062 0.03439 0.00000 0.04639 -3.01767 D31 1.07617 0.00109 0.04148 0.00000 0.09327 1.16943 D32 -3.13364 0.00098 0.04139 0.00000 0.09476 -3.03888 D33 -1.02443 0.00044 0.03261 0.00000 0.07261 -0.95182 D34 -3.01622 0.00080 -0.06470 0.00000 -0.08369 -3.09990 D35 -0.87996 -0.00037 -0.08347 0.00000 -0.14994 -1.02990 D36 1.20544 0.00008 -0.07967 0.00000 -0.13539 1.07004 D37 1.07268 -0.00042 -0.08753 0.00000 -0.17077 0.90192 D38 3.20895 -0.00159 -0.10630 0.00000 -0.23702 2.97192 D39 -0.98884 -0.00114 -0.10249 0.00000 -0.22248 -1.21132 D40 -0.98391 0.00048 -0.07327 0.00000 -0.11995 -1.10387 D41 1.15235 -0.00068 -0.09205 0.00000 -0.18621 0.96614 D42 -3.04544 -0.00023 -0.08824 0.00000 -0.17166 3.06608 D43 3.08987 -0.00209 -0.08890 0.00000 -0.24598 2.84390 D44 -1.15533 0.00077 -0.03942 0.00000 -0.03633 -1.19166 D45 0.83326 -0.00038 -0.06171 0.00000 -0.07210 0.76115 D46 -0.08188 -0.00189 -0.08035 0.00000 -0.23641 -0.31829 D47 1.95610 0.00096 -0.03087 0.00000 -0.02676 1.92934 D48 -2.33850 -0.00019 -0.05316 0.00000 -0.06254 -2.40104 D49 2.58962 0.00078 -0.13253 0.00000 -0.18993 2.39969 D50 -1.69516 0.00001 -0.15743 0.00000 -0.32071 -2.01587 D51 0.39251 -0.00188 -0.16132 0.00000 -0.33454 0.05797 D52 -0.52146 0.00062 -0.14111 0.00000 -0.19810 -0.71956 D53 1.47694 -0.00016 -0.16601 0.00000 -0.32887 1.14807 D54 -2.71857 -0.00205 -0.16990 0.00000 -0.34270 -3.06128 Item Value Threshold Converged? Maximum Force 0.061625 0.000450 NO RMS Force 0.012202 0.000300 NO Maximum Displacement 0.386224 0.001800 NO RMS Displacement 0.091902 0.001200 NO Predicted change in Energy=-5.329653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116941 -0.292858 -0.077510 2 6 0 -0.063904 -0.134298 1.436439 3 6 0 1.409960 -0.071696 1.959812 4 6 0 2.373624 -1.170425 1.459836 5 1 0 3.358365 -1.065978 1.943395 6 1 0 1.973620 -2.087789 1.714093 7 1 0 2.548310 -1.189393 0.377925 8 6 0 1.273602 0.091511 3.584577 9 1 0 2.258145 0.186519 4.037511 10 1 0 0.711851 0.992102 3.859233 11 1 0 0.751149 -0.743307 4.170700 12 17 0 2.201727 1.534469 1.242449 13 1 0 -0.598720 0.773643 1.745583 14 1 0 -0.588951 -1.026298 1.907277 15 6 0 -1.496049 0.010103 -0.476219 16 6 0 -2.087970 -0.998441 -1.275071 17 1 0 -3.187905 -0.941511 -1.337105 18 1 0 -1.578756 -1.009881 -2.248098 19 1 0 -1.773970 -1.923688 -0.746920 20 6 0 -2.126596 1.182594 -0.116976 21 1 0 -2.699689 1.630452 -0.913779 22 1 0 -2.927898 0.652736 0.534195 23 1 0 -1.534742 1.929579 0.445278 24 1 0 0.252535 -1.273177 -0.364373 25 1 0 0.533120 0.462468 -0.498916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523153 0.000000 3 C 2.555587 1.565284 0.000000 4 C 3.055564 2.648707 1.544613 0.000000 5 H 4.093840 3.582870 2.187498 1.102023 0.000000 6 H 3.286650 2.836322 2.107776 1.032573 1.736144 7 H 2.848642 3.009542 2.246655 1.096088 1.766952 8 C 3.936017 2.540553 1.638624 2.705005 2.894735 9 H 4.775378 3.501487 2.258965 2.915311 2.676668 10 H 4.223265 2.782176 2.286224 3.632509 3.861368 11 H 4.359332 2.917429 2.402732 3.188046 3.444210 12 Cl 3.233827 2.820549 1.929059 2.719055 2.931119 13 H 2.166380 1.098160 2.189814 3.563128 4.368278 14 H 2.167973 1.137114 2.215778 2.999638 3.947681 15 C 1.467206 2.393774 3.792866 4.485123 5.529722 16 C 2.411836 3.492258 4.853745 5.235945 6.326583 17 H 3.382033 4.254823 5.724212 6.229437 7.323307 18 H 2.713389 4.078877 5.245868 5.421795 6.476645 19 H 2.419393 3.300500 4.570961 4.758121 5.857843 20 C 2.493437 2.898620 4.288767 5.317425 6.275826 21 H 3.327018 3.947813 5.295663 6.262385 7.220401 22 H 3.028170 3.104180 4.623224 5.682153 6.667603 23 H 2.687507 2.721278 3.869133 5.090646 5.929605 24 H 1.086199 2.154090 2.860949 2.799521 3.874907 25 H 1.081980 2.111437 2.664494 3.144918 4.035225 6 7 8 9 10 6 H 0.000000 7 H 1.709600 0.000000 8 C 2.956025 3.680790 0.000000 9 H 3.263694 3.920447 1.087888 0.000000 10 H 3.959724 4.500113 1.096387 1.752648 0.000000 11 H 3.055648 4.220655 1.146045 1.775768 1.763577 12 Cl 3.659950 2.878706 2.903292 3.103631 3.059649 13 H 3.847820 3.953201 2.711603 3.709357 2.496565 14 H 2.780441 3.493985 2.744437 3.756964 3.094537 15 C 4.608386 4.304091 4.916062 5.873573 4.963395 16 C 5.159292 4.925845 6.008688 6.965369 6.177567 17 H 6.104515 5.992240 6.722733 7.734236 6.778560 18 H 5.429570 4.894987 6.585523 7.460702 6.823072 19 H 4.486418 4.526209 5.666621 6.603159 5.991476 20 C 5.555177 5.265548 5.143277 6.121918 4.889100 21 H 6.524634 6.096025 6.196014 7.154043 5.901503 22 H 5.738251 5.779855 5.222299 6.275797 4.941540 23 H 5.482495 5.138467 4.595703 5.507122 4.192986 24 H 2.818821 2.414252 4.301065 5.052699 4.814697 25 H 3.671003 2.749271 4.166634 4.861176 4.393850 11 12 13 14 15 11 H 0.000000 12 Cl 3.983352 0.000000 13 H 3.162986 2.945250 0.000000 14 H 2.645569 3.845440 1.807216 0.000000 15 C 5.216454 4.353282 2.514875 2.752818 0.000000 16 C 6.146715 5.581670 3.805587 3.517836 1.416225 17 H 6.774315 6.467821 4.375911 4.157856 2.123457 18 H 6.833776 5.740182 4.482290 4.271666 2.046158 19 H 5.652656 5.632282 3.856084 3.042095 1.972325 20 C 5.511322 4.550410 2.443516 3.367663 1.378905 21 H 6.587484 5.355596 3.495768 4.412697 2.065366 22 H 5.358031 5.252821 2.628146 3.189856 1.866576 23 H 5.123319 3.840936 1.975631 3.430623 2.129564 24 H 4.593068 3.776785 3.060396 2.435045 2.171834 25 H 4.827707 2.639278 2.532917 3.043885 2.079105 16 17 18 19 20 16 C 0.000000 17 H 1.103153 0.000000 18 H 1.098277 1.850390 0.000000 19 H 1.110686 1.819946 1.768244 0.000000 20 C 2.469734 2.669628 3.106245 3.189069 0.000000 21 H 2.723198 2.651896 3.163583 3.676508 1.078846 22 H 2.589460 2.472042 3.510789 3.100124 1.160542 23 H 3.440779 3.762047 3.987059 4.040574 1.106530 24 H 2.526423 3.590660 2.640336 2.162459 3.428160 25 H 3.099481 4.064449 3.112471 3.328350 2.781825 21 22 23 24 25 21 H 0.000000 22 H 1.761999 0.000000 23 H 1.814831 1.891857 0.000000 24 H 4.177145 3.825144 3.756001 0.000000 25 H 3.462275 3.616928 2.705544 1.763319 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020513 0.368064 -0.516436 2 6 0 0.080265 0.271732 0.677989 3 6 0 -1.419790 0.373026 0.242459 4 6 0 -1.795093 1.541418 -0.695538 5 1 0 -2.881605 1.551785 -0.879491 6 1 0 -1.527729 2.424066 -0.231151 7 1 0 -1.304201 1.537223 -1.675546 8 6 0 -2.272234 0.257662 1.637135 9 1 0 -3.339801 0.276263 1.428679 10 1 0 -2.069962 -0.682734 2.163258 11 1 0 -2.107643 1.058556 2.440191 12 17 0 -1.803180 -1.173516 -0.844966 13 1 0 0.239985 -0.672061 1.216228 14 1 0 0.319847 1.124963 1.390468 15 6 0 2.334604 -0.082896 -0.044746 16 6 0 3.379139 0.832590 -0.321379 17 1 0 4.296858 0.666104 0.267705 18 1 0 3.536003 0.857664 -1.408107 19 1 0 2.911825 1.803066 -0.050424 20 6 0 2.515653 -1.297290 0.582827 21 1 0 3.396638 -1.828300 0.257557 22 1 0 2.836513 -0.824540 1.592983 23 1 0 1.635352 -1.961438 0.674400 24 1 0 0.988519 1.368495 -0.938269 25 1 0 0.665109 -0.335183 -1.257929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0806507 0.6935048 0.6602942 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 554.5108853388 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.78D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999549 0.029458 -0.005601 0.001475 Ang= 3.44 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999867 0.016165 0.002247 0.000379 Ang= 1.87 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= 8947587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1725 1646. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1725 1646. Error on total polarization charges = 0.00867 SCF Done: E(RB3LYP) = -774.453623067 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0060 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 -0.004307457 0.004960746 0.011037560 2 6 0.014085842 -0.016034095 0.020707761 3 6 -0.013151964 0.005648119 0.028363006 4 6 0.012938689 0.038506380 0.002043272 5 1 -0.005882431 0.000370332 -0.001049833 6 1 -0.017604889 -0.045458677 0.014752467 7 1 -0.004334875 0.007040750 0.001368527 8 6 0.002342800 -0.012326402 -0.008926925 9 1 0.005694941 0.000464598 -0.001257409 10 1 0.000950653 0.001255313 -0.008601470 11 1 0.011831748 0.011439980 -0.028475509 12 17 -0.009462038 -0.006772944 0.011933291 13 1 0.006560527 -0.005905835 0.003826672 14 1 0.013655204 0.018935031 -0.005885985 15 6 0.057615673 -0.021805721 -0.028662839 16 6 -0.029491067 -0.031836782 0.004076516 17 1 0.008127022 -0.000294955 -0.008229198 18 1 -0.001890158 -0.001320724 -0.002181822 19 1 -0.008860984 -0.002545091 -0.013047000 20 6 -0.031974603 0.029251856 0.038687444 21 1 -0.008775399 0.002655788 -0.008488554 22 1 0.010687721 0.023106301 -0.004964326 23 1 -0.009608339 -0.008216860 -0.005139941 24 1 -0.004669790 -0.002353614 -0.005770790 25 1 0.005523173 0.011236504 -0.006114915 ------------------------------------------------------------------- Cartesian Forces: Max 0.057615673 RMS 0.016473433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063158507 RMS 0.013450638 Search for a local minimum. Step number 22 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 21 20 22 19 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98824. Iteration 1 RMS(Cart)= 0.16052964 RMS(Int)= 0.00838315 Iteration 2 RMS(Cart)= 0.01173086 RMS(Int)= 0.00008989 Iteration 3 RMS(Cart)= 0.00009876 RMS(Int)= 0.00002139 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87834 0.02897 0.05586 0.00000 0.05586 2.93420 R2 2.77262 0.01863 0.00141 0.00000 0.00141 2.77403 R3 2.05262 0.00206 0.00804 0.00000 0.00804 2.06066 R4 2.04465 0.01355 0.05014 0.00000 0.05014 2.09478 R5 2.95796 -0.01231 -0.04939 0.00000 -0.04939 2.90857 R6 2.07522 -0.00700 -0.01074 0.00000 -0.01074 2.06449 R7 2.14883 -0.02359 -0.07673 0.00000 -0.07673 2.07210 R8 2.91890 -0.01517 -0.03204 0.00000 -0.03204 2.88686 R9 3.09655 -0.04850 -0.20409 0.00000 -0.20409 2.89246 R10 3.64539 -0.01396 -0.11017 0.00000 -0.11017 3.53523 R11 2.08252 -0.00568 -0.01650 0.00000 -0.01650 2.06602 R12 1.95128 0.05083 0.11939 0.00000 0.11939 2.07067 R13 2.07131 -0.00216 -0.00634 0.00000 -0.00634 2.06497 R14 2.05581 0.00467 0.00972 0.00000 0.00972 2.06553 R15 2.07187 -0.00161 -0.00539 0.00000 -0.00539 2.06648 R16 2.16571 -0.02828 -0.09280 0.00000 -0.09280 2.07291 R17 2.67628 0.04999 0.09150 0.00000 0.09150 2.76778 R18 2.60575 0.06316 0.16268 0.00000 0.16268 2.76843 R19 2.08466 -0.00766 -0.02446 0.00000 -0.02446 2.06019 R20 2.07544 0.00108 0.01516 0.00000 0.01516 2.09060 R21 2.09889 -0.00659 -0.02519 0.00000 -0.02519 2.07370 R22 2.03872 0.01203 0.03309 0.00000 0.03309 2.07181 R23 2.19311 -0.02071 -0.10294 0.00000 -0.10294 2.09017 R24 2.09104 -0.01330 -0.03172 0.00000 -0.03172 2.05932 A1 1.85599 0.03405 0.14232 0.00000 0.14233 1.99831 A2 1.92262 -0.00864 0.02746 0.00000 0.02745 1.95007 A3 1.86871 -0.00533 -0.00378 0.00000 -0.00382 1.86489 A4 2.02008 -0.01616 -0.08130 0.00000 -0.08123 1.93886 A5 1.89098 -0.00869 -0.07769 0.00000 -0.07766 1.81332 A6 1.89950 0.00552 -0.01106 0.00000 -0.01101 1.88850 A7 1.94905 0.01143 0.04612 0.00000 0.04612 1.99516 A8 1.92721 0.00097 -0.00122 0.00000 -0.00122 1.92600 A9 1.89001 -0.00081 0.00042 0.00000 0.00041 1.89042 A10 1.90856 -0.00655 -0.01155 0.00000 -0.01154 1.89701 A11 1.90466 -0.00682 -0.02822 0.00000 -0.02821 1.87645 A12 1.88297 0.00143 -0.00844 0.00000 -0.00844 1.87454 A13 2.03842 -0.00691 -0.04919 0.00000 -0.04921 1.98922 A14 1.83088 0.01685 0.07893 0.00000 0.07896 1.90984 A15 1.87070 -0.00404 0.00234 0.00000 0.00233 1.87303 A16 2.03054 -0.01161 -0.08206 0.00000 -0.08207 1.94847 A17 1.78833 0.01207 0.08301 0.00000 0.08302 1.87135 A18 1.89648 -0.00732 -0.03057 0.00000 -0.03058 1.86590 A19 1.92627 -0.00089 0.00094 0.00000 0.00094 1.92722 A20 1.88659 0.00380 0.01759 0.00000 0.01759 1.90418 A21 2.01667 -0.01138 -0.05481 0.00000 -0.05481 1.96186 A22 1.89897 -0.00090 -0.01054 0.00000 -0.01054 1.88844 A23 1.86748 0.00529 0.02036 0.00000 0.02036 1.88784 A24 1.86441 0.00457 0.02822 0.00000 0.02822 1.89263 A25 1.92432 0.00159 0.00693 0.00000 0.00694 1.93127 A26 1.95287 -0.00601 -0.00863 0.00000 -0.00862 1.94424 A27 2.06291 -0.02196 -0.15670 0.00000 -0.15667 1.90624 A28 1.86258 0.00444 0.03756 0.00000 0.03756 1.90014 A29 1.83719 0.01036 0.05150 0.00000 0.05152 1.88871 A30 1.80972 0.01497 0.08226 0.00000 0.08229 1.89200 A31 1.98133 0.02100 0.10576 0.00000 0.10576 2.08709 A32 2.13484 -0.00190 -0.02175 0.00000 -0.02175 2.11309 A33 2.16683 -0.01909 -0.08402 0.00000 -0.08402 2.08281 A34 1.99512 0.00302 -0.00546 0.00000 -0.00540 1.98973 A35 1.88954 -0.00134 -0.03692 0.00000 -0.03690 1.85264 A36 1.77915 0.02353 0.15386 0.00000 0.15390 1.93305 A37 1.99656 -0.00746 -0.09701 0.00000 -0.09697 1.89958 A38 1.93009 -0.00774 0.02709 0.00000 0.02716 1.95726 A39 1.85619 -0.00739 -0.03597 0.00000 -0.03598 1.82021 A40 1.98611 -0.00343 -0.05507 0.00000 -0.05503 1.93108 A41 1.64456 0.02333 0.20253 0.00000 0.20253 1.84709 A42 2.05083 0.00110 -0.04932 0.00000 -0.04929 2.00154 A43 1.81024 -0.00710 0.01844 0.00000 0.01843 1.82867 A44 1.95970 -0.00041 -0.00745 0.00000 -0.00739 1.95231 A45 1.97405 -0.01222 -0.08281 0.00000 -0.08282 1.89123 D1 -2.89029 -0.00349 -0.05947 0.00000 -0.05949 -2.94977 D2 -0.76272 -0.00332 -0.04263 0.00000 -0.04265 -0.80537 D3 1.29535 -0.00152 -0.05328 0.00000 -0.05329 1.24206 D4 1.19133 -0.00079 -0.08132 0.00000 -0.08130 1.11004 D5 -2.96429 -0.00062 -0.06448 0.00000 -0.06446 -3.02875 D6 -0.90621 0.00118 -0.07513 0.00000 -0.07510 -0.98131 D7 -0.87153 0.00041 -0.08087 0.00000 -0.08088 -0.95241 D8 1.25603 0.00058 -0.06404 0.00000 -0.06405 1.19199 D9 -2.96907 0.00238 -0.07468 0.00000 -0.07469 -3.04376 D10 -2.22735 0.00371 -0.03090 0.00000 -0.03090 -2.25825 D11 0.93441 0.00352 -0.02934 0.00000 -0.02935 0.90506 D12 -0.08606 0.00784 0.05685 0.00000 0.05690 -0.02916 D13 3.07570 0.00765 0.05840 0.00000 0.05845 3.13415 D14 2.05216 -0.00304 -0.05454 0.00000 -0.05459 1.99757 D15 -1.06926 -0.00322 -0.05299 0.00000 -0.05303 -1.12230 D16 -0.86111 -0.00398 -0.08617 0.00000 -0.08617 -0.94728 D17 -3.13787 0.00226 -0.00477 0.00000 -0.00478 3.14053 D18 1.13130 0.00446 -0.00938 0.00000 -0.00938 1.12192 D19 -2.99939 -0.00832 -0.10793 0.00000 -0.10793 -3.10732 D20 1.00703 -0.00207 -0.02653 0.00000 -0.02654 0.98049 D21 -1.00698 0.00012 -0.03114 0.00000 -0.03113 -1.03811 D22 1.22782 -0.00231 -0.07595 0.00000 -0.07594 1.15188 D23 -1.04894 0.00393 0.00545 0.00000 0.00545 -1.04349 D24 -3.06295 0.00613 0.00084 0.00000 0.00085 -3.06210 D25 -3.07555 -0.00352 -0.01797 0.00000 -0.01795 -3.09350 D26 -1.00068 -0.00283 -0.01953 0.00000 -0.01951 -1.02020 D27 1.08638 -0.00153 -0.00658 0.00000 -0.00656 1.07982 D28 -0.89642 0.00354 -0.02220 0.00000 -0.02222 -0.91864 D29 1.17845 0.00422 -0.02376 0.00000 -0.02379 1.15467 D30 -3.01767 0.00552 -0.01081 0.00000 -0.01083 -3.02851 D31 1.16943 -0.00326 -0.04993 0.00000 -0.04992 1.11952 D32 -3.03888 -0.00257 -0.05149 0.00000 -0.05148 -3.09036 D33 -0.95182 -0.00127 -0.03854 0.00000 -0.03853 -0.99035 D34 -3.09990 -0.00247 0.01680 0.00000 0.01679 -3.08311 D35 -1.02990 0.00030 0.06316 0.00000 0.06317 -0.96673 D36 1.07004 -0.00136 0.05266 0.00000 0.05266 1.12271 D37 0.90192 0.00109 0.07961 0.00000 0.07958 0.98150 D38 2.97192 0.00386 0.12597 0.00000 0.12596 3.09788 D39 -1.21132 0.00219 0.11547 0.00000 0.11545 -1.09587 D40 -1.10387 -0.00207 0.04391 0.00000 0.04391 -1.05996 D41 0.96614 0.00069 0.09027 0.00000 0.09028 1.05642 D42 3.06608 -0.00097 0.07976 0.00000 0.07978 -3.13733 D43 2.84390 0.00693 0.15253 0.00000 0.15252 2.99642 D44 -1.19166 -0.00189 -0.00425 0.00000 -0.00427 -1.19593 D45 0.76115 -0.00023 0.00840 0.00000 0.00843 0.76958 D46 -0.31829 0.00737 0.15178 0.00000 0.15177 -0.16652 D47 1.92934 -0.00146 -0.00500 0.00000 -0.00502 1.92432 D48 -2.40104 0.00020 0.00765 0.00000 0.00768 -2.39336 D49 2.39969 0.00033 0.05271 0.00000 0.05269 2.45238 D50 -2.01587 0.00298 0.15659 0.00000 0.15658 -1.85929 D51 0.05797 0.00370 0.16629 0.00000 0.16632 0.22429 D52 -0.71956 -0.00038 0.05204 0.00000 0.05201 -0.66754 D53 1.14807 0.00228 0.15591 0.00000 0.15591 1.30398 D54 -3.06128 0.00300 0.16562 0.00000 0.16564 -2.89563 Item Value Threshold Converged? Maximum Force 0.063159 0.000450 NO RMS Force 0.013451 0.000300 NO Maximum Displacement 0.544461 0.001800 NO RMS Displacement 0.160176 0.001200 NO Predicted change in Energy=-3.835077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145086 -0.242683 0.006277 2 6 0 -0.004725 -0.097079 1.545764 3 6 0 1.449374 -0.035506 2.046546 4 6 0 2.314225 -1.208029 1.587237 5 1 0 3.317869 -1.131966 2.014087 6 1 0 1.863941 -2.144048 1.936219 7 1 0 2.409213 -1.254599 0.499635 8 6 0 1.457321 0.108833 3.570331 9 1 0 2.479717 0.214057 3.942291 10 1 0 0.872993 0.975368 3.892039 11 1 0 1.019519 -0.790568 4.020531 12 17 0 2.213230 1.522976 1.348404 13 1 0 -0.532558 0.794255 1.892791 14 1 0 -0.480102 -0.964670 2.018662 15 6 0 -1.508562 -0.048215 -0.501660 16 6 0 -2.095565 -1.046906 -1.397894 17 1 0 -3.154133 -0.888940 -1.605334 18 1 0 -1.531392 -0.978003 -2.347029 19 1 0 -1.892239 -2.062378 -1.035037 20 6 0 -2.284193 1.143368 -0.148495 21 1 0 -2.856146 1.502260 -1.012244 22 1 0 -3.048900 0.802351 0.574224 23 1 0 -1.705609 1.941970 0.315210 24 1 0 0.276054 -1.183182 -0.350370 25 1 0 0.429668 0.588769 -0.448853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552714 0.000000 3 C 2.597677 1.539148 0.000000 4 C 3.078886 2.571665 1.527659 0.000000 5 H 4.100510 3.511402 2.166691 1.093292 0.000000 6 H 3.372841 2.799009 2.151741 1.095753 1.773211 7 H 2.791384 2.874254 2.190984 1.092735 1.770383 8 C 3.923487 2.505763 1.530626 2.530034 2.724539 9 H 4.752937 3.465920 2.172035 2.756084 2.496448 10 H 4.197532 2.724984 2.181725 3.486615 3.734298 11 H 4.215532 2.766671 2.156736 2.787733 3.069981 12 Cl 3.237362 2.753698 1.870761 2.743288 2.951623 13 H 2.187306 1.092479 2.154112 3.493805 4.307067 14 H 2.164068 1.096509 2.141729 2.837889 3.801656 15 C 1.467952 2.540839 3.904216 4.508033 5.549588 16 C 2.534332 3.733485 5.045166 5.327590 6.399540 17 H 3.474090 4.524957 5.937748 6.340131 7.419304 18 H 2.828531 4.273240 5.392288 5.506372 6.523677 19 H 2.729133 3.753085 4.977021 5.029967 6.108031 20 C 2.553599 3.099225 4.488594 5.448604 6.421604 21 H 3.381133 4.151132 5.500766 6.390283 7.363171 22 H 3.137960 3.319619 4.806684 5.816437 6.808123 23 H 2.702477 2.926601 4.106319 5.263043 6.129486 24 H 1.090456 2.203130 2.905004 2.812309 3.853040 25 H 1.108512 2.153505 2.767045 3.305405 4.167578 6 7 8 9 10 6 H 0.000000 7 H 1.775448 0.000000 8 C 2.812674 3.492022 0.000000 9 H 3.156607 3.743501 1.093032 0.000000 10 H 3.812869 4.340637 1.093535 1.778674 0.000000 11 H 2.624750 3.813565 1.096939 1.774140 1.776657 12 Cl 3.730227 2.910969 2.740102 2.917625 2.926806 13 H 3.791928 3.846128 2.691386 3.689292 2.450585 14 H 2.625313 3.277140 2.704385 3.721596 3.017310 15 C 4.659351 4.219824 5.040063 5.976944 5.101384 16 C 5.291288 4.892523 6.216269 7.144286 6.394163 17 H 6.268889 5.959482 7.003468 7.983296 7.065019 18 H 5.588753 4.869124 6.717794 7.554174 6.965823 19 H 4.789981 4.637911 6.094516 7.004995 6.414865 20 C 5.688599 5.310215 5.375766 6.347676 5.130493 21 H 6.653438 6.132705 6.445745 7.394479 6.183534 22 H 5.888320 5.833319 5.455608 6.500429 5.139949 23 H 5.662589 5.213812 4.894929 5.801582 4.514113 24 H 2.945020 2.297385 4.293785 5.023480 4.797261 25 H 3.900513 2.866397 4.176152 4.860582 4.380564 11 12 13 14 15 11 H 0.000000 12 Cl 3.730643 0.000000 13 H 3.073741 2.892532 0.000000 14 H 2.507320 3.727153 1.764203 0.000000 15 C 5.233784 4.443323 2.719510 2.872219 0.000000 16 C 6.255301 5.719455 4.081847 3.780124 1.464647 17 H 7.005669 6.584109 4.684301 4.504389 2.152398 18 H 6.862076 5.825231 4.702620 4.490505 2.066497 19 H 5.971147 5.948986 4.310599 3.538950 2.118620 20 C 5.659982 4.755168 2.712371 3.520673 1.464992 21 H 6.753271 5.592108 3.786762 4.573590 2.116756 22 H 5.564751 5.367371 2.840891 3.436202 2.062434 23 H 5.349999 4.074353 2.276414 3.584993 2.160311 24 H 4.451029 3.736546 3.097722 2.496364 2.120352 25 H 4.714434 2.698883 2.539961 3.054421 2.040900 16 17 18 19 20 16 C 0.000000 17 H 1.090206 0.000000 18 H 1.106298 1.786430 0.000000 19 H 1.097357 1.815096 1.739943 0.000000 20 C 2.528612 2.647537 3.146503 3.349089 0.000000 21 H 2.688021 2.481610 3.112609 3.692734 1.096356 22 H 2.866679 2.760799 3.742487 3.483426 1.106071 23 H 3.467012 3.714937 3.955263 4.229988 1.089746 24 H 2.596239 3.664382 2.701038 2.437878 3.465322 25 H 3.154824 4.045331 3.146999 3.572596 2.786187 21 22 23 24 25 21 H 0.000000 22 H 1.744680 0.000000 23 H 1.810860 1.780520 0.000000 24 H 4.178559 3.981524 3.759862 0.000000 25 H 3.456654 3.632182 2.640900 1.781321 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018727 0.340860 -0.420953 2 6 0 -0.025356 0.192896 0.718749 3 6 0 -1.488501 0.319801 0.258228 4 6 0 -1.787434 1.604431 -0.512556 5 1 0 -2.849060 1.657577 -0.768312 6 1 0 -1.543940 2.466302 0.118763 7 1 0 -1.210081 1.679252 -1.437291 8 6 0 -2.417603 0.155541 1.463469 9 1 0 -3.464337 0.183115 1.149928 10 1 0 -2.229787 -0.786223 1.986560 11 1 0 -2.248028 0.981324 2.165324 12 17 0 -1.835374 -1.111612 -0.895236 13 1 0 0.099896 -0.766225 1.226598 14 1 0 0.157468 0.981783 1.458048 15 6 0 2.388551 -0.027467 -0.043061 16 6 0 3.489563 0.896376 -0.324980 17 1 0 4.440933 0.600758 0.117801 18 1 0 3.599114 0.917755 -1.425633 19 1 0 3.211931 1.924531 -0.060388 20 6 0 2.677793 -1.317448 0.588198 21 1 0 3.612837 -1.737203 0.198974 22 1 0 2.889974 -1.092817 1.650230 23 1 0 1.861196 -2.037833 0.546232 24 1 0 0.989087 1.334509 -0.869145 25 1 0 0.749720 -0.399135 -1.201236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1751944 0.6619577 0.6247035 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.8281529575 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.85D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000236 -0.000051 0.000015 Ang= 0.03 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999556 -0.029222 0.005551 -0.001460 Ang= -3.41 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= 8926875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1715. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1715 1644. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1715. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1715 1644. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -774.494761577 A.U. after 6 cycles NFock= 6 Conv=0.38D-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 0.000903698 0.001042360 -0.001673171 2 6 -0.000771839 -0.000322132 0.000608173 3 6 -0.000011281 -0.000886427 0.000812860 4 6 0.000112537 0.000267850 0.000007210 5 1 -0.000068007 0.000127940 -0.000008729 6 1 -0.000245647 -0.000430310 0.000240974 7 1 -0.000015649 0.000081529 -0.000054742 8 6 -0.000327427 -0.000324195 -0.000192439 9 1 0.000107650 0.000093591 -0.000045742 10 1 0.000012052 0.000068093 0.000036052 11 1 0.000172702 0.000232624 -0.000406568 12 17 0.000162396 0.000603945 -0.000367574 13 1 0.000187034 -0.000028658 0.000202028 14 1 0.000294801 0.000332238 0.000010540 15 6 -0.000834819 -0.000334566 0.000889894 16 6 0.000439004 -0.000739088 0.000053691 17 1 -0.000020962 0.000038174 -0.000209812 18 1 -0.000125129 0.000560554 0.000005079 19 1 -0.000283428 0.000254502 0.000199602 20 6 0.000505184 0.000254167 -0.000100096 21 1 -0.000180679 0.000004901 0.000078125 22 1 -0.000355432 -0.000467201 -0.000114615 23 1 0.000332467 0.000026049 -0.000371759 24 1 -0.000206616 -0.000282389 0.000006029 25 1 0.000217391 -0.000173550 0.000394989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673171 RMS 0.000419525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775104 RMS 0.000218619 Search for a local minimum. Step number 23 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 21 19 23 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00194 0.00218 0.00273 0.00286 Eigenvalues --- 0.00329 0.00526 0.01951 0.03111 0.03275 Eigenvalues --- 0.03718 0.04739 0.04847 0.05340 0.05399 Eigenvalues --- 0.05564 0.05673 0.05679 0.06129 0.06826 Eigenvalues --- 0.07286 0.07677 0.07948 0.08745 0.09193 Eigenvalues --- 0.12468 0.13066 0.14586 0.15006 0.15634 Eigenvalues --- 0.15913 0.15967 0.16005 0.16028 0.16054 Eigenvalues --- 0.16085 0.16166 0.16364 0.16968 0.18669 Eigenvalues --- 0.19597 0.20418 0.21005 0.23953 0.25106 Eigenvalues --- 0.26387 0.28258 0.28582 0.29187 0.30914 Eigenvalues --- 0.31597 0.33394 0.34138 0.34376 0.34523 Eigenvalues --- 0.34623 0.34765 0.34783 0.34810 0.34815 Eigenvalues --- 0.34818 0.34821 0.34851 0.34882 0.35045 Eigenvalues --- 0.35328 0.36001 0.39984 0.43223 RFO step: Lambda=-1.61670182D-04 EMin= 8.71414216D-08 Quartic linear search produced a step of -0.01372. Iteration 1 RMS(Cart)= 0.17102212 RMS(Int)= 0.01907542 Iteration 2 RMS(Cart)= 0.05451445 RMS(Int)= 0.00091027 Iteration 3 RMS(Cart)= 0.00145415 RMS(Int)= 0.00041254 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00041254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 0.00078 0.00001 0.02420 0.02420 2.95841 R2 2.77403 0.00029 0.00000 -0.00137 -0.00136 2.77266 R3 2.06066 0.00016 0.00000 -0.00232 -0.00232 2.05835 R4 2.09478 -0.00018 0.00001 -0.01377 -0.01377 2.08102 R5 2.90857 -0.00009 -0.00001 -0.00053 -0.00054 2.90803 R6 2.06449 -0.00005 -0.00000 0.00054 0.00054 2.06502 R7 2.07210 -0.00039 -0.00001 -0.00069 -0.00071 2.07140 R8 2.88686 -0.00022 -0.00001 -0.00033 -0.00033 2.88652 R9 2.89246 -0.00060 -0.00003 0.00483 0.00479 2.89726 R10 3.53523 0.00071 -0.00002 -0.01011 -0.01013 3.52510 R11 2.06602 -0.00006 -0.00000 0.00003 0.00003 2.06605 R12 2.07067 0.00054 0.00002 -0.00243 -0.00242 2.06826 R13 2.06497 0.00005 -0.00000 0.00019 0.00019 2.06516 R14 2.06553 0.00009 0.00000 -0.00028 -0.00028 2.06525 R15 2.06648 0.00006 -0.00000 -0.00013 -0.00013 2.06635 R16 2.07291 -0.00043 -0.00002 0.00162 0.00161 2.07452 R17 2.76778 -0.00011 0.00001 -0.00905 -0.00903 2.75875 R18 2.76843 -0.00043 0.00003 0.00537 0.00539 2.77383 R19 2.06019 0.00006 -0.00000 0.00183 0.00182 2.06201 R20 2.09060 -0.00003 0.00000 0.00859 0.00859 2.09919 R21 2.07370 -0.00022 -0.00000 -0.00421 -0.00421 2.06949 R22 2.07181 0.00003 0.00001 0.00467 0.00467 2.07649 R23 2.09017 0.00032 -0.00002 -0.00788 -0.00789 2.08228 R24 2.05932 0.00003 -0.00001 0.00076 0.00076 2.06008 A1 1.99831 -0.00050 0.00002 -0.06679 -0.06758 1.93073 A2 1.95007 0.00016 0.00000 -0.01961 -0.02068 1.92939 A3 1.86489 -0.00014 -0.00000 -0.01128 -0.00991 1.85498 A4 1.93886 -0.00004 -0.00001 0.00954 0.00673 1.94559 A5 1.81332 0.00055 -0.00001 0.06026 0.05969 1.87302 A6 1.88850 0.00002 -0.00000 0.03965 0.03874 1.92724 A7 1.99516 -0.00027 0.00001 -0.01068 -0.01067 1.98449 A8 1.92600 0.00020 -0.00000 -0.00633 -0.00632 1.91968 A9 1.89042 0.00026 0.00000 -0.00088 -0.00084 1.88958 A10 1.89701 -0.00009 -0.00000 0.00720 0.00713 1.90414 A11 1.87645 -0.00005 -0.00000 0.00907 0.00904 1.88548 A12 1.87454 -0.00005 -0.00000 0.00272 0.00266 1.87719 A13 1.98922 0.00011 -0.00001 0.00063 0.00062 1.98984 A14 1.90984 0.00004 0.00001 -0.00538 -0.00536 1.90448 A15 1.87303 -0.00019 0.00000 0.00175 0.00176 1.87479 A16 1.94847 -0.00013 -0.00001 0.00251 0.00249 1.95096 A17 1.87135 0.00008 0.00001 -0.00069 -0.00068 1.87067 A18 1.86590 0.00009 -0.00000 0.00137 0.00137 1.86727 A19 1.92722 -0.00016 0.00000 0.00003 0.00003 1.92725 A20 1.90418 -0.00003 0.00000 0.00296 0.00296 1.90714 A21 1.96186 -0.00008 -0.00001 -0.00183 -0.00184 1.96002 A22 1.88844 0.00010 -0.00000 -0.00070 -0.00071 1.88773 A23 1.88784 0.00009 0.00000 -0.00028 -0.00027 1.88756 A24 1.89263 0.00010 0.00000 -0.00019 -0.00018 1.89245 A25 1.93127 -0.00007 0.00000 -0.00291 -0.00291 1.92836 A26 1.94424 0.00012 -0.00000 -0.00029 -0.00030 1.94395 A27 1.90624 -0.00036 -0.00003 0.00332 0.00330 1.90954 A28 1.90014 -0.00002 0.00001 -0.00013 -0.00013 1.90000 A29 1.88871 0.00019 0.00001 -0.00041 -0.00040 1.88831 A30 1.89200 0.00015 0.00001 0.00047 0.00048 1.89248 A31 2.08709 -0.00007 0.00002 0.01660 0.01661 2.10370 A32 2.11309 0.00011 -0.00000 -0.02038 -0.02039 2.09270 A33 2.08281 -0.00004 -0.00001 0.00388 0.00386 2.08667 A34 1.98973 0.00014 -0.00000 0.00435 0.00370 1.99343 A35 1.85264 -0.00051 -0.00001 -0.03674 -0.03680 1.81584 A36 1.93305 -0.00004 0.00002 0.03103 0.03068 1.96374 A37 1.89958 -0.00008 -0.00002 -0.02133 -0.02174 1.87784 A38 1.95726 -0.00003 0.00000 0.01951 0.01877 1.97603 A39 1.82021 0.00052 -0.00001 -0.00256 -0.00226 1.81795 A40 1.93108 0.00021 -0.00001 -0.02089 -0.02107 1.91000 A41 1.84709 -0.00040 0.00003 0.03717 0.03717 1.88426 A42 2.00154 -0.00030 -0.00001 -0.00808 -0.00843 1.99310 A43 1.82867 -0.00010 0.00000 -0.00676 -0.00656 1.82212 A44 1.95231 0.00002 -0.00000 -0.01005 -0.01047 1.94184 A45 1.89123 0.00058 -0.00001 0.01278 0.01255 1.90378 D1 -2.94977 -0.00018 -0.00001 0.00565 0.00602 -2.94375 D2 -0.80537 -0.00034 -0.00001 0.00241 0.00281 -0.80256 D3 1.24206 -0.00013 -0.00001 0.00160 0.00197 1.24403 D4 1.11004 0.00016 -0.00001 0.06639 0.06571 1.17575 D5 -3.02875 0.00000 -0.00001 0.06314 0.06250 -2.96625 D6 -0.98131 0.00021 -0.00001 0.06233 0.06166 -0.91966 D7 -0.95241 0.00013 -0.00001 0.03618 0.03642 -0.91599 D8 1.19199 -0.00002 -0.00001 0.03294 0.03321 1.22520 D9 -3.04376 0.00018 -0.00001 0.03213 0.03237 -3.01139 D10 -2.25825 0.00004 -0.00000 0.29531 0.29466 -1.96359 D11 0.90506 0.00017 -0.00000 0.28974 0.28911 1.19417 D12 -0.02916 -0.00020 0.00001 0.22042 0.21993 0.19077 D13 3.13415 -0.00007 0.00001 0.21486 0.21438 -2.93465 D14 1.99757 0.00011 -0.00001 0.30437 0.30549 2.30306 D15 -1.12230 0.00024 -0.00001 0.29881 0.29994 -0.82236 D16 -0.94728 -0.00012 -0.00001 0.05820 0.05818 -0.88910 D17 3.14053 -0.00006 -0.00000 0.05870 0.05870 -3.08396 D18 1.12192 -0.00008 -0.00000 0.05890 0.05890 1.18082 D19 -3.10732 -0.00013 -0.00002 0.06849 0.06851 -3.03881 D20 0.98049 -0.00007 -0.00000 0.06900 0.06902 1.04952 D21 -1.03811 -0.00008 -0.00001 0.06920 0.06923 -0.96889 D22 1.15188 0.00000 -0.00001 0.05678 0.05674 1.20862 D23 -1.04349 0.00006 0.00000 0.05728 0.05725 -0.98624 D24 -3.06210 0.00005 0.00000 0.05748 0.05745 -3.00465 D25 -3.09350 -0.00008 -0.00000 0.01785 0.01785 -3.07565 D26 -1.02020 -0.00008 -0.00000 0.01883 0.01883 -1.00137 D27 1.07982 -0.00003 -0.00000 0.01943 0.01943 1.09924 D28 -0.91864 -0.00005 -0.00000 0.01314 0.01313 -0.90551 D29 1.15467 -0.00005 -0.00000 0.01412 0.01411 1.16878 D30 -3.02851 0.00000 -0.00000 0.01471 0.01471 -3.01380 D31 1.11952 0.00003 -0.00001 0.01576 0.01575 1.13526 D32 -3.09036 0.00003 -0.00001 0.01674 0.01673 -3.07363 D33 -0.99035 0.00009 -0.00001 0.01733 0.01732 -0.97302 D34 -3.08311 0.00008 0.00000 0.01856 0.01856 -3.06455 D35 -0.96673 0.00009 0.00001 0.01619 0.01620 -0.95053 D36 1.12271 0.00012 0.00001 0.01875 0.01876 1.14147 D37 0.98150 0.00001 0.00001 0.01998 0.01999 1.00150 D38 3.09788 0.00002 0.00002 0.01761 0.01764 3.11552 D39 -1.09587 0.00004 0.00002 0.02018 0.02020 -1.07567 D40 -1.05996 -0.00008 0.00001 0.01862 0.01863 -1.04133 D41 1.05642 -0.00007 0.00001 0.01626 0.01627 1.07269 D42 -3.13733 -0.00004 0.00001 0.01882 0.01883 -3.11850 D43 2.99642 0.00021 0.00003 -0.15396 -0.15387 2.84254 D44 -1.19593 -0.00015 -0.00000 -0.20285 -0.20259 -1.39852 D45 0.76958 0.00017 0.00000 -0.21073 -0.21115 0.55843 D46 -0.16652 0.00009 0.00002 -0.14880 -0.14865 -0.31517 D47 1.92432 -0.00027 -0.00000 -0.19769 -0.19736 1.72696 D48 -2.39336 0.00004 0.00000 -0.20557 -0.20592 -2.59928 D49 2.45238 0.00004 0.00001 -0.10993 -0.10971 2.34267 D50 -1.85929 -0.00019 0.00003 -0.10790 -0.10807 -1.96736 D51 0.22429 0.00009 0.00003 -0.07116 -0.07124 0.15305 D52 -0.66754 0.00017 0.00001 -0.11564 -0.11536 -0.78291 D53 1.30398 -0.00006 0.00003 -0.11361 -0.11373 1.19025 D54 -2.89563 0.00022 0.00003 -0.07687 -0.07689 -2.97253 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.835199 0.001800 NO RMS Displacement 0.216386 0.001200 NO Predicted change in Energy=-1.441768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095639 -0.207361 -0.040411 2 6 0 -0.020450 -0.139442 1.521830 3 6 0 1.414100 -0.030321 2.067962 4 6 0 2.372712 -1.081141 1.511147 5 1 0 3.353543 -0.992537 1.985949 6 1 0 1.978732 -2.079412 1.725883 7 1 0 2.507882 -0.988127 0.430701 8 6 0 1.371224 -0.054432 3.600334 9 1 0 2.371130 0.100249 4.013446 10 1 0 0.703364 0.717413 3.992623 11 1 0 1.007783 -1.033130 3.939750 12 17 0 2.076525 1.640153 1.567526 13 1 0 -0.607623 0.706449 1.887657 14 1 0 -0.469278 -1.053525 1.927438 15 6 0 -1.479184 -0.039216 -0.498991 16 6 0 -2.191223 -1.146617 -1.129767 17 1 0 -3.274606 -1.020892 -1.163365 18 1 0 -1.820287 -1.143966 -2.176845 19 1 0 -1.881648 -2.121425 -0.738336 20 6 0 -2.149544 1.257196 -0.342455 21 1 0 -2.665954 1.516973 -1.276940 22 1 0 -2.960302 1.133801 0.393490 23 1 0 -1.492291 2.063619 -0.016698 24 1 0 0.334281 -1.139914 -0.403638 25 1 0 0.480668 0.653038 -0.414957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565523 0.000000 3 C 2.599210 1.538863 0.000000 4 C 3.043613 2.571796 1.527482 0.000000 5 H 4.076701 3.510983 2.166570 1.093306 0.000000 6 H 3.305659 2.793179 2.152812 1.094475 1.771733 7 H 2.758598 2.881542 2.189605 1.092834 1.770299 8 C 3.928117 2.502831 1.533162 2.534130 2.723209 9 H 4.755347 3.461973 2.172065 2.767162 2.504009 10 H 4.214139 2.713471 2.183706 3.489877 3.738197 11 H 4.212021 2.775298 2.162016 2.786297 3.053125 12 Cl 3.273693 2.750700 1.865402 2.737946 2.955826 13 H 2.194224 1.092764 2.159329 3.495659 4.311270 14 H 2.174403 1.096135 2.147977 2.872449 3.823755 15 C 1.467230 2.494327 3.867870 4.468038 5.517155 16 C 2.541726 3.571782 4.946710 5.273350 6.362064 17 H 3.468240 4.310077 5.779850 6.248907 7.338347 18 H 2.901032 4.234227 5.451591 5.584484 6.642311 19 H 2.709348 3.535628 4.807283 4.923610 6.008605 20 C 2.540607 3.155820 4.490809 5.417975 6.384883 21 H 3.332994 4.192316 5.498120 6.317576 7.292354 22 H 3.192691 3.396620 4.826430 5.881849 6.849954 23 H 2.666186 3.063798 4.144574 5.211724 6.069002 24 H 1.089230 2.198683 2.916507 2.797330 3.853282 25 H 1.101227 2.151810 2.739189 3.208906 4.089703 6 7 8 9 10 6 H 0.000000 7 H 1.774372 0.000000 8 C 2.825452 3.494331 0.000000 9 H 3.183998 3.746908 1.092886 0.000000 10 H 3.819280 4.341939 1.093468 1.778417 0.000000 11 H 2.634133 3.816510 1.097789 1.774456 1.777601 12 Cl 3.724218 2.895909 2.738865 2.905275 2.935663 13 H 3.804789 3.834146 2.725443 3.709370 2.479856 14 H 2.661920 3.332863 2.680339 3.708172 2.962482 15 C 4.590168 4.202553 4.992948 5.933503 5.050802 16 C 5.139394 4.953965 6.021442 6.987302 6.171881 17 H 6.088167 5.998274 6.723884 7.741490 6.740190 18 H 5.526200 5.055356 6.689441 7.578638 6.920684 19 H 4.580029 4.681771 5.803248 6.752880 6.092885 20 C 5.696809 5.227892 5.446262 6.383486 5.217600 21 H 6.597274 5.996677 6.523490 7.440934 6.305544 22 H 6.041031 5.865576 5.518864 6.526597 5.152628 23 H 5.678846 5.051207 5.076296 5.918015 4.765272 24 H 2.849865 2.333174 4.276133 5.019700 4.786752 25 H 3.780697 2.741925 4.173268 4.846666 4.413671 11 12 13 14 15 11 H 0.000000 12 Cl 3.730429 0.000000 13 H 3.137954 2.859885 0.000000 14 H 2.496303 3.723782 1.765851 0.000000 15 C 5.184139 4.442279 2.647966 2.817142 0.000000 16 C 5.995543 5.766728 3.878981 3.510023 1.459868 17 H 6.661891 6.570657 4.405138 4.174206 2.151423 18 H 6.739659 6.079209 4.627609 4.321868 2.037650 19 H 5.605148 5.927360 4.063969 3.200242 2.134211 20 C 5.792374 4.653423 2.766631 3.648992 1.467846 21 H 6.871188 5.531479 3.861133 4.658421 2.106027 22 H 5.746063 5.196574 2.819621 3.652751 2.089546 23 H 5.611925 3.927535 2.500223 3.813503 2.157474 24 H 4.396593 3.827490 3.089704 2.467202 2.123508 25 H 4.699413 2.729724 2.547403 3.049847 2.080215 16 17 18 19 20 16 C 0.000000 17 H 1.091171 0.000000 18 H 1.110843 1.776888 0.000000 19 H 1.095128 1.825420 1.740258 0.000000 20 C 2.529805 2.670083 3.039568 3.412268 0.000000 21 H 2.709565 2.612301 2.933527 3.760741 1.098829 22 H 2.848175 2.676805 3.618630 3.611235 1.101894 23 H 3.468868 3.742419 3.881034 4.264617 1.090146 24 H 2.627828 3.689908 2.790420 2.446574 3.452430 25 H 3.299805 4.179024 3.409966 3.658244 2.699681 21 22 23 24 25 21 H 0.000000 22 H 1.738907 0.000000 23 H 1.806797 1.785461 0.000000 24 H 4.101599 4.081602 3.707926 0.000000 25 H 3.375000 3.567211 2.457828 1.798954 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020995 0.270168 -0.557658 2 6 0 0.007893 0.330010 0.634360 3 6 0 -1.465519 0.372854 0.192406 4 6 0 -1.770718 1.446784 -0.850057 5 1 0 -2.841061 1.470061 -1.071731 6 1 0 -1.482857 2.425984 -0.454862 7 1 0 -1.232656 1.280433 -1.786595 8 6 0 -2.357558 0.512901 1.431454 9 1 0 -3.412670 0.467135 1.150309 10 1 0 -2.151844 -0.274469 2.161797 11 1 0 -2.171416 1.484670 1.907016 12 17 0 -1.864209 -1.276457 -0.582543 13 1 0 0.158070 -0.526909 1.295623 14 1 0 0.214284 1.236226 1.215469 15 6 0 2.371323 -0.037614 -0.073254 16 6 0 3.433912 0.960107 -0.154939 17 1 0 4.294716 0.750351 0.481987 18 1 0 3.775638 0.904063 -1.210427 19 1 0 3.057616 1.983098 -0.049123 20 6 0 2.665403 -1.364992 0.480060 21 1 0 3.610694 -1.735163 0.059557 22 1 0 2.871865 -1.246502 1.555933 23 1 0 1.863187 -2.091426 0.349060 24 1 0 1.002521 1.201513 -1.122172 25 1 0 0.701074 -0.570596 -1.192850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1650473 0.6818380 0.6219642 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.8455338355 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997250 0.074035 -0.003031 0.001734 Ang= 8.50 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= 8978700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1172 992. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1197 256. Error on total polarization charges = 0.00863 SCF Done: E(RB3LYP) = -774.494699043 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000622137 0.002718672 -0.002537553 2 6 -0.002568028 -0.001333642 0.000441212 3 6 0.000442423 -0.001620774 0.001620239 4 6 0.000253694 0.000547155 0.000173213 5 1 -0.000068259 0.000276749 -0.000029567 6 1 -0.000637731 -0.001198021 0.000479984 7 1 -0.000043773 0.000101491 -0.000009594 8 6 -0.000527220 -0.000842816 -0.000665616 9 1 0.000195535 0.000157860 -0.000021357 10 1 0.000045854 0.000148876 0.000080588 11 1 0.000305707 0.000852424 -0.000815018 12 17 0.000348597 0.001371018 -0.000451165 13 1 0.000404310 -0.000039627 0.000691763 14 1 0.000690839 0.000442876 0.000337429 15 6 0.000238938 0.001588816 0.002822366 16 6 0.001477984 -0.001720244 -0.002672528 17 1 0.000214324 -0.000193204 0.000082667 18 1 -0.000707646 0.000563800 0.000505343 19 1 -0.001016199 0.000492397 0.001245077 20 6 0.000480650 0.000582257 -0.000446455 21 1 -0.000164144 0.000255654 0.000103451 22 1 -0.000965551 -0.001168111 0.000320717 23 1 0.000244885 -0.000182544 -0.000755034 24 1 0.000448506 -0.000877088 -0.000222913 25 1 0.000284167 -0.000923974 -0.000277249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822366 RMS 0.000967670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017162 RMS 0.000550136 Search for a local minimum. Step number 24 out of a maximum of 133 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 23 24 DE= 6.25D-05 DEPred=-1.44D-04 R=-4.34D-01 Trust test=-4.34D-01 RLast= 8.92D-01 DXMaxT set to 7.12D-01 ITU= -1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 ITU= -1 1 1 0 Eigenvalues --- 0.00017 0.00065 0.00205 0.00235 0.00280 Eigenvalues --- 0.00367 0.00509 0.01635 0.02426 0.03303 Eigenvalues --- 0.03760 0.04697 0.04865 0.05358 0.05436 Eigenvalues --- 0.05656 0.05671 0.05700 0.06013 0.06722 Eigenvalues --- 0.07274 0.07682 0.07828 0.08474 0.08756 Eigenvalues --- 0.12281 0.12693 0.14299 0.14847 0.15351 Eigenvalues --- 0.15580 0.15954 0.16006 0.16029 0.16051 Eigenvalues --- 0.16053 0.16108 0.16199 0.16954 0.17283 Eigenvalues --- 0.18667 0.19657 0.20896 0.23728 0.25107 Eigenvalues --- 0.27259 0.28323 0.28612 0.29266 0.30249 Eigenvalues --- 0.31229 0.33409 0.34118 0.34334 0.34529 Eigenvalues --- 0.34544 0.34770 0.34787 0.34810 0.34813 Eigenvalues --- 0.34820 0.34830 0.34850 0.34915 0.35061 Eigenvalues --- 0.35293 0.35827 0.37431 0.40285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 RFO step: Lambda=-7.63701390D-04. DidBck=T Rises=T En-DIIS coefs: 0.43910 0.56090 Iteration 1 RMS(Cart)= 0.09788370 RMS(Int)= 0.00696698 Iteration 2 RMS(Cart)= 0.00842637 RMS(Int)= 0.00026437 Iteration 3 RMS(Cart)= 0.00007529 RMS(Int)= 0.00025867 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95841 0.00165 -0.01358 0.03569 0.02212 2.98053 R2 2.77266 -0.00013 0.00077 0.00423 0.00499 2.77766 R3 2.05835 0.00100 0.00130 0.00115 0.00245 2.06080 R4 2.08102 -0.00048 0.00772 -0.02217 -0.01445 2.06657 R5 2.90803 0.00044 0.00030 -0.00085 -0.00054 2.90749 R6 2.06502 -0.00002 -0.00030 0.00065 0.00034 2.06537 R7 2.07140 -0.00053 0.00040 -0.00441 -0.00402 2.06738 R8 2.88652 -0.00033 0.00019 -0.00646 -0.00627 2.88025 R9 2.89726 -0.00145 -0.00269 -0.00379 -0.00648 2.89078 R10 3.52510 0.00148 0.00568 0.02188 0.02756 3.55266 R11 2.06605 -0.00005 -0.00001 -0.00030 -0.00032 2.06573 R12 2.06826 0.00141 0.00135 0.00183 0.00318 2.07144 R13 2.06516 0.00003 -0.00010 0.00142 0.00131 2.06647 R14 2.06525 0.00020 0.00016 0.00093 0.00109 2.06634 R15 2.06635 0.00010 0.00007 0.00020 0.00027 2.06662 R16 2.07452 -0.00112 -0.00090 -0.00121 -0.00211 2.07241 R17 2.75875 0.00103 0.00507 -0.01452 -0.00946 2.74929 R18 2.77383 -0.00034 -0.00302 -0.00444 -0.00747 2.76636 R19 2.06201 -0.00023 -0.00102 0.00094 -0.00008 2.06193 R20 2.09919 -0.00072 -0.00482 0.00712 0.00230 2.10149 R21 2.06949 -0.00028 0.00236 -0.00189 0.00047 2.06997 R22 2.07649 0.00004 -0.00262 -0.00139 -0.00401 2.07248 R23 2.08228 0.00107 0.00443 -0.00021 0.00422 2.08650 R24 2.06008 -0.00022 -0.00042 0.00702 0.00660 2.06668 A1 1.93073 -0.00123 0.03791 -0.08647 -0.04929 1.88144 A2 1.92939 0.00003 0.01160 -0.03481 -0.02473 1.90467 A3 1.85498 0.00077 0.00556 0.00889 0.01462 1.86959 A4 1.94559 0.00020 -0.00378 -0.02412 -0.02866 1.91692 A5 1.87302 0.00070 -0.03348 0.10195 0.06929 1.94230 A6 1.92724 -0.00044 -0.02173 0.04057 0.01960 1.94684 A7 1.98449 -0.00050 0.00599 -0.02272 -0.01674 1.96775 A8 1.91968 0.00042 0.00354 -0.00191 0.00151 1.92118 A9 1.88958 0.00079 0.00047 0.01641 0.01684 1.90643 A10 1.90414 -0.00016 -0.00400 0.00201 -0.00200 1.90214 A11 1.88548 -0.00045 -0.00507 0.00436 -0.00060 1.88488 A12 1.87719 -0.00009 -0.00149 0.00339 0.00188 1.87908 A13 1.98984 0.00002 -0.00035 0.00654 0.00616 1.99600 A14 1.90448 0.00022 0.00301 0.00070 0.00366 1.90814 A15 1.87479 -0.00022 -0.00098 -0.00835 -0.00932 1.86547 A16 1.95096 -0.00036 -0.00140 0.00525 0.00381 1.95477 A17 1.87067 0.00034 0.00038 -0.00332 -0.00292 1.86775 A18 1.86727 0.00002 -0.00077 -0.00206 -0.00282 1.86445 A19 1.92725 -0.00026 -0.00002 -0.00506 -0.00508 1.92217 A20 1.90714 -0.00022 -0.00166 0.00180 0.00014 1.90728 A21 1.96002 -0.00007 0.00103 -0.00026 0.00077 1.96079 A22 1.88773 0.00024 0.00040 0.00079 0.00118 1.88891 A23 1.88756 0.00011 0.00015 0.00037 0.00052 1.88809 A24 1.89245 0.00021 0.00010 0.00251 0.00261 1.89505 A25 1.92836 -0.00008 0.00163 -0.00618 -0.00455 1.92381 A26 1.94395 0.00021 0.00017 0.00571 0.00588 1.94983 A27 1.90954 -0.00071 -0.00185 -0.00439 -0.00625 1.90328 A28 1.90000 -0.00004 0.00007 -0.00186 -0.00177 1.89823 A29 1.88831 0.00036 0.00022 0.00144 0.00164 1.88995 A30 1.89248 0.00028 -0.00027 0.00541 0.00514 1.89763 A31 2.10370 -0.00143 -0.00932 0.00031 -0.00902 2.09468 A32 2.09270 0.00202 0.01143 -0.01994 -0.00851 2.08419 A33 2.08667 -0.00058 -0.00217 0.01953 0.01735 2.10402 A34 1.99343 -0.00007 -0.00208 0.01058 0.00888 2.00231 A35 1.81584 0.00017 0.02064 -0.03418 -0.01349 1.80235 A36 1.96374 -0.00050 -0.01721 0.01329 -0.00370 1.96003 A37 1.87784 -0.00016 0.01220 -0.01592 -0.00348 1.87436 A38 1.97603 -0.00035 -0.01053 0.00560 -0.00451 1.97152 A39 1.81795 0.00112 0.00127 0.01519 0.01628 1.83423 A40 1.91000 0.00054 0.01182 0.00795 0.01980 1.92980 A41 1.88426 -0.00130 -0.02085 0.02615 0.00515 1.88940 A42 1.99310 -0.00015 0.00473 -0.03363 -0.02872 1.96439 A43 1.82212 0.00002 0.00368 0.00901 0.01235 1.83447 A44 1.94184 -0.00023 0.00587 -0.00883 -0.00264 1.93920 A45 1.90378 0.00111 -0.00704 0.00434 -0.00269 1.90109 D1 -2.94375 -0.00055 -0.00338 -0.09833 -0.10144 -3.04520 D2 -0.80256 -0.00079 -0.00158 -0.11337 -0.11469 -0.91725 D3 1.24403 -0.00020 -0.00111 -0.10086 -0.10162 1.14241 D4 1.17575 0.00005 -0.03686 0.01814 -0.01891 1.15683 D5 -2.96625 -0.00020 -0.03505 0.00310 -0.03216 -2.99840 D6 -0.91966 0.00039 -0.03458 0.01562 -0.01909 -0.93874 D7 -0.91599 0.00010 -0.02043 -0.01674 -0.03731 -0.95330 D8 1.22520 -0.00015 -0.01863 -0.03179 -0.05056 1.17464 D9 -3.01139 0.00044 -0.01816 -0.01927 -0.03749 -3.04888 D10 -1.96359 0.00049 -0.16528 0.19323 0.02751 -1.93609 D11 1.19417 0.00052 -0.16216 0.19966 0.03695 1.23112 D12 0.19077 -0.00021 -0.12336 0.06899 -0.05351 0.13725 D13 -2.93465 -0.00019 -0.12025 0.07542 -0.04408 -2.97873 D14 2.30306 -0.00018 -0.17135 0.17036 -0.00125 2.30182 D15 -0.82236 -0.00015 -0.16824 0.17679 0.00819 -0.81416 D16 -0.88910 -0.00051 -0.03263 -0.01211 -0.04473 -0.93383 D17 -3.08396 -0.00021 -0.03292 -0.02453 -0.05745 -3.14141 D18 1.18082 -0.00022 -0.03304 -0.01799 -0.05102 1.12980 D19 -3.03881 -0.00059 -0.03843 0.00478 -0.03368 -3.07249 D20 1.04952 -0.00029 -0.03872 -0.00763 -0.04640 1.00312 D21 -0.96889 -0.00030 -0.03883 -0.00110 -0.03998 -1.00886 D22 1.20862 -0.00014 -0.03182 -0.00273 -0.03451 1.17411 D23 -0.98624 0.00015 -0.03211 -0.01514 -0.04723 -1.03347 D24 -3.00465 0.00014 -0.03223 -0.00861 -0.04081 -3.04546 D25 -3.07565 -0.00010 -0.01001 -0.00641 -0.01643 -3.09208 D26 -1.00137 -0.00010 -0.01056 -0.00739 -0.01796 -1.01932 D27 1.09924 -0.00002 -0.01090 -0.00317 -0.01408 1.08516 D28 -0.90551 -0.00009 -0.00737 0.00396 -0.00340 -0.90890 D29 1.16878 -0.00008 -0.00792 0.00298 -0.00492 1.16386 D30 -3.01380 -0.00001 -0.00825 0.00720 -0.00104 -3.01484 D31 1.13526 -0.00007 -0.00883 0.00234 -0.00649 1.12877 D32 -3.07363 -0.00006 -0.00938 0.00136 -0.00802 -3.08165 D33 -0.97302 0.00001 -0.00972 0.00558 -0.00414 -0.97716 D34 -3.06455 -0.00001 -0.01041 0.02413 0.01373 -3.05082 D35 -0.95053 0.00002 -0.00909 0.02140 0.01232 -0.93821 D36 1.14147 0.00004 -0.01052 0.02886 0.01833 1.15979 D37 1.00150 0.00007 -0.01122 0.01120 -0.00001 1.00149 D38 3.11552 0.00010 -0.00989 0.00847 -0.00143 3.11409 D39 -1.07567 0.00012 -0.01133 0.01593 0.00458 -1.07109 D40 -1.04133 -0.00015 -0.01045 0.01359 0.00315 -1.03818 D41 1.07269 -0.00012 -0.00913 0.01086 0.00173 1.07442 D42 -3.11850 -0.00010 -0.01056 0.01832 0.00775 -3.11075 D43 2.84254 -0.00009 0.08631 0.07007 0.15637 2.99891 D44 -1.39852 -0.00022 0.11363 0.03461 0.14810 -1.25042 D45 0.55843 0.00096 0.11843 0.03941 0.15811 0.71654 D46 -0.31517 -0.00009 0.08338 0.06329 0.14658 -0.16858 D47 1.72696 -0.00022 0.11070 0.02783 0.13831 1.86527 D48 -2.59928 0.00095 0.11550 0.03264 0.14832 -2.45096 D49 2.34267 0.00014 0.06153 0.10384 0.16511 2.50778 D50 -1.96736 -0.00023 0.06062 0.13204 0.19279 -1.77457 D51 0.15305 0.00014 0.03996 0.13453 0.17459 0.32764 D52 -0.78291 0.00018 0.06471 0.11038 0.17484 -0.60806 D53 1.19025 -0.00020 0.06379 0.13859 0.20253 1.39278 D54 -2.97253 0.00017 0.04313 0.14107 0.18433 -2.78820 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.436600 0.001800 NO RMS Displacement 0.098230 0.001200 NO Predicted change in Energy=-4.834769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064929 -0.105493 -0.082486 2 6 0 -0.026399 -0.099544 1.494258 3 6 0 1.405923 -0.052036 2.054090 4 6 0 2.327322 -1.140910 1.517011 5 1 0 3.307850 -1.073891 1.995576 6 1 0 1.899548 -2.123385 1.747917 7 1 0 2.469992 -1.068554 0.435248 8 6 0 1.352173 -0.049452 3.582879 9 1 0 2.356563 0.076979 3.996247 10 1 0 0.711691 0.750907 3.963917 11 1 0 0.956369 -1.011943 3.928761 12 17 0 2.141516 1.597620 1.532666 13 1 0 -0.587464 0.755395 1.880023 14 1 0 -0.506126 -1.008198 1.869846 15 6 0 -1.472107 -0.016997 -0.497870 16 6 0 -2.117796 -1.157827 -1.128917 17 1 0 -3.193776 -1.050199 -1.274672 18 1 0 -1.647690 -1.192214 -2.136141 19 1 0 -1.843701 -2.105926 -0.653696 20 6 0 -2.202744 1.235987 -0.299925 21 1 0 -2.896992 1.412531 -1.130358 22 1 0 -2.843597 1.125411 0.592364 23 1 0 -1.536900 2.091310 -0.154609 24 1 0 0.370607 -1.036418 -0.447094 25 1 0 0.504582 0.764280 -0.421702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577227 0.000000 3 C 2.594460 1.538575 0.000000 4 C 3.058324 2.573900 1.524165 0.000000 5 H 4.078207 3.509684 2.159847 1.093137 0.000000 6 H 3.358784 2.805271 2.151254 1.096159 1.773721 7 H 2.760681 2.879662 2.187740 1.093528 1.771061 8 C 3.930168 2.503059 1.529735 2.531799 2.719132 9 H 4.746892 3.459713 2.166179 2.762375 2.496424 10 H 4.208318 2.714269 2.184975 3.489497 3.734207 11 H 4.237311 2.779407 2.153581 2.777172 3.044750 12 Cl 3.221445 2.753488 1.879986 2.744871 2.951541 13 H 2.205814 1.092945 2.157738 3.496245 4.305010 14 H 2.195708 1.094010 2.145722 2.858415 3.816613 15 C 1.469872 2.462816 3.846659 4.445063 5.493840 16 C 2.533118 3.517805 4.875542 5.173036 6.261560 17 H 3.479002 4.313119 5.764912 6.187427 7.277789 18 H 2.811333 4.123386 5.308728 5.398970 6.453097 19 H 2.737159 3.455700 4.702193 4.800068 5.884064 20 C 2.533200 3.120772 4.496985 5.428849 6.400899 21 H 3.379795 4.173163 5.549842 6.389217 7.379284 22 H 3.113124 3.201646 4.645583 5.720978 6.681783 23 H 2.645344 3.130531 4.258226 5.307898 6.173605 24 H 1.090528 2.191847 2.880418 2.774412 3.820397 25 H 1.093579 2.167726 2.758321 3.272727 4.132846 6 7 8 9 10 6 H 0.000000 7 H 1.777970 0.000000 8 C 2.822747 3.492230 0.000000 9 H 3.178907 3.742436 1.093461 0.000000 10 H 3.818798 4.342070 1.093610 1.777872 0.000000 11 H 2.623160 3.807742 1.096670 1.775063 1.780096 12 Cl 3.735072 2.901845 2.745775 2.903072 2.944878 13 H 3.806580 3.842161 2.703643 3.688623 2.455695 14 H 2.654388 3.304391 2.703138 3.727490 2.993771 15 C 4.566014 4.185287 4.962874 5.904628 5.026549 16 C 5.034633 4.847926 5.955687 6.914618 6.130760 17 H 6.019113 5.916285 6.727774 7.736884 6.777866 18 H 5.341899 4.856196 6.558374 7.433106 6.822984 19 H 4.447467 4.568357 5.691332 6.635454 6.001156 20 C 5.683998 5.261735 5.419037 6.370846 5.187445 21 H 6.617701 6.116488 6.512097 7.460939 6.277896 22 H 5.864077 5.750861 5.284692 6.302959 4.914030 23 H 5.761288 5.136912 5.186369 6.037068 4.880072 24 H 2.887426 2.277494 4.263596 4.992690 4.771571 25 H 3.871923 2.820723 4.173396 4.839472 4.390527 11 12 13 14 15 11 H 0.000000 12 Cl 3.735729 0.000000 13 H 3.115161 2.877035 0.000000 14 H 2.525477 3.730146 1.765497 0.000000 15 C 5.146112 4.448408 2.652086 2.742568 0.000000 16 C 5.920463 5.728722 3.880214 3.407705 1.454863 17 H 6.655890 6.584636 4.472709 4.136812 2.152921 18 H 6.602776 5.966691 4.587683 4.169528 2.023832 19 H 5.480520 5.863308 4.023061 3.059800 2.127436 20 C 5.737157 4.728823 2.755408 3.552856 1.463893 21 H 6.805964 5.701975 3.850733 4.536232 2.115158 22 H 5.489951 5.094948 2.623950 3.412919 2.091577 23 H 5.702673 4.076932 2.612628 3.842898 2.137051 24 H 4.414954 3.740818 3.089331 2.477432 2.106512 25 H 4.720763 2.682082 2.547662 3.068290 2.126851 16 17 18 19 20 16 C 0.000000 17 H 1.091128 0.000000 18 H 1.112062 1.775578 0.000000 19 H 1.095379 1.822875 1.752408 0.000000 20 C 2.534716 2.675615 3.094500 3.379711 0.000000 21 H 2.685868 2.484742 3.058930 3.703535 1.096707 22 H 2.950046 2.888205 3.774430 3.604719 1.104128 23 H 3.441454 3.724091 3.836701 4.237924 1.093638 24 H 2.582978 3.659221 2.636414 2.467730 3.436222 25 H 3.327389 4.206868 3.376306 3.715688 2.750810 21 22 23 24 25 21 H 0.000000 22 H 1.747301 0.000000 23 H 1.806288 1.788403 0.000000 24 H 4.140219 4.010622 3.675162 0.000000 25 H 3.534563 3.516966 2.449490 1.805854 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008607 0.171694 -0.599479 2 6 0 0.030345 0.279844 0.632977 3 6 0 -1.446606 0.378139 0.213252 4 6 0 -1.744022 1.491653 -0.784098 5 1 0 -2.815862 1.531352 -0.995125 6 1 0 -1.443646 2.453586 -0.352792 7 1 0 -1.214732 1.353940 -1.731035 8 6 0 -2.322542 0.479420 1.463279 9 1 0 -3.380181 0.457186 1.186582 10 1 0 -2.124846 -0.337295 2.163190 11 1 0 -2.118611 1.431952 1.967047 12 17 0 -1.884382 -1.245174 -0.627910 13 1 0 0.156675 -0.584951 1.289254 14 1 0 0.277512 1.174701 1.211766 15 6 0 2.365031 -0.049841 -0.078364 16 6 0 3.372059 0.992681 -0.203543 17 1 0 4.301936 0.795658 0.332246 18 1 0 3.607762 0.990656 -1.290338 19 1 0 2.965597 1.989626 -0.001688 20 6 0 2.698202 -1.336399 0.535434 21 1 0 3.729623 -1.622003 0.295921 22 1 0 2.681671 -1.210923 1.632285 23 1 0 1.995970 -2.127681 0.258330 24 1 0 0.976836 1.104273 -1.163872 25 1 0 0.672344 -0.675272 -1.204039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1538607 0.6851393 0.6291950 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 553.5470715152 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.86D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 -0.007028 -0.002185 -0.000135 Ang= -0.84 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= 8926875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1714 1563. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1716 1632. Error on total polarization charges = 0.00865 SCF Done: E(RB3LYP) = -774.493815817 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 -0.006687739 -0.010003385 0.006499459 2 6 0.001430265 0.001649424 -0.002643670 3 6 0.000198348 0.002809050 0.000423425 4 6 0.000774617 -0.000356595 -0.000284784 5 1 0.000137831 -0.000194604 -0.000149032 6 1 -0.000278711 -0.000238854 0.000137489 7 1 -0.000035405 -0.000198508 0.000637185 8 6 0.000886451 -0.000464991 -0.000046267 9 1 -0.000214062 -0.000209393 0.000287661 10 1 -0.000092294 -0.000186574 -0.000257557 11 1 -0.000112107 0.000404325 0.000010086 12 17 -0.000037642 -0.000917965 0.001089683 13 1 0.000435485 -0.000109926 -0.000110909 14 1 0.000253539 -0.000945458 0.000176204 15 6 0.005258649 0.006484719 0.000199974 16 6 -0.002217031 -0.001021023 -0.004908174 17 1 0.000279207 -0.000439175 0.002536754 18 1 -0.000523064 -0.001390890 0.001661790 19 1 0.000324631 -0.000633017 -0.000465992 20 6 0.001313616 0.005104825 -0.004104532 21 1 -0.000666969 -0.000239790 0.000595027 22 1 0.000050358 -0.001581506 0.000033981 23 1 -0.002322572 -0.000666666 0.001471027 24 1 0.003011451 0.001394217 -0.000965677 25 1 -0.001166851 0.001951761 -0.001823151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010003385 RMS 0.002314343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004197788 RMS 0.001225382 Search for a local minimum. Step number 25 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 21 19 25 23 DE= 9.46D-04 DEPred=-4.83D-04 R=-1.96D+00 Trust test=-1.96D+00 RLast= 7.80D-01 DXMaxT set to 3.56D-01 ITU= -1 -1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00199 0.00229 0.00254 0.00280 Eigenvalues --- 0.00352 0.00478 0.01995 0.03274 0.03670 Eigenvalues --- 0.03800 0.04724 0.04878 0.05151 0.05371 Eigenvalues --- 0.05470 0.05678 0.05717 0.05923 0.06484 Eigenvalues --- 0.07330 0.07685 0.07848 0.08188 0.08302 Eigenvalues --- 0.12196 0.12332 0.13496 0.14589 0.15541 Eigenvalues --- 0.15664 0.15920 0.16007 0.16021 0.16040 Eigenvalues --- 0.16075 0.16124 0.16234 0.16936 0.17329 Eigenvalues --- 0.18744 0.19703 0.20316 0.23944 0.25367 Eigenvalues --- 0.26153 0.28190 0.28556 0.29119 0.29811 Eigenvalues --- 0.30625 0.33694 0.34112 0.34326 0.34526 Eigenvalues --- 0.34626 0.34754 0.34785 0.34794 0.34809 Eigenvalues --- 0.34813 0.34818 0.34833 0.34864 0.35087 Eigenvalues --- 0.35361 0.35587 0.36958 0.40307 RFO step: Lambda=-3.34410389D-04 EMin= 4.41150909D-06 Quartic linear search produced a step of -0.78786. Iteration 1 RMS(Cart)= 0.09080036 RMS(Int)= 0.00551410 Iteration 2 RMS(Cart)= 0.00653782 RMS(Int)= 0.00092216 Iteration 3 RMS(Cart)= 0.00004582 RMS(Int)= 0.00092168 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98053 -0.00069 -0.03649 0.02067 -0.01582 2.96470 R2 2.77766 -0.00023 -0.00286 -0.00123 -0.00409 2.77357 R3 2.06080 0.00033 -0.00011 -0.00150 -0.00161 2.05919 R4 2.06657 0.00151 0.02223 -0.01051 0.01172 2.07829 R5 2.90749 0.00185 0.00085 0.00123 0.00208 2.90957 R6 2.06537 -0.00035 -0.00069 0.00025 -0.00044 2.06493 R7 2.06738 0.00074 0.00372 -0.00051 0.00321 2.07059 R8 2.88025 0.00095 0.00520 0.00108 0.00628 2.88654 R9 2.89078 -0.00003 0.00133 0.00340 0.00473 2.89551 R10 3.55266 -0.00112 -0.01374 -0.00928 -0.02301 3.52964 R11 2.06573 0.00005 0.00023 -0.00007 0.00016 2.06589 R12 2.07144 0.00034 -0.00060 -0.00112 -0.00172 2.06972 R13 2.06647 -0.00064 -0.00118 -0.00021 -0.00139 2.06508 R14 2.06634 -0.00011 -0.00064 -0.00022 -0.00086 2.06548 R15 2.06662 -0.00018 -0.00011 0.00004 -0.00007 2.06655 R16 2.07241 -0.00031 0.00040 0.00043 0.00083 2.07323 R17 2.74929 0.00420 0.01457 -0.00443 0.01013 2.75943 R18 2.76636 0.00278 0.00164 0.00562 0.00725 2.77361 R19 2.06193 -0.00066 -0.00137 0.00159 0.00021 2.06215 R20 2.10149 -0.00169 -0.00858 0.00600 -0.00258 2.09891 R21 2.06997 0.00043 0.00294 -0.00457 -0.00163 2.06834 R22 2.07248 -0.00007 -0.00052 0.00464 0.00412 2.07660 R23 2.08650 0.00017 0.00289 -0.00555 -0.00266 2.08384 R24 2.06668 -0.00175 -0.00579 -0.00163 -0.00742 2.05925 A1 1.88144 0.00386 0.09208 -0.05615 0.03798 1.91942 A2 1.90467 -0.00091 0.03577 -0.01630 0.02305 1.92772 A3 1.86959 0.00011 -0.00371 -0.01019 -0.01738 1.85221 A4 1.91692 0.00103 0.01728 0.00782 0.03164 1.94857 A5 1.94230 -0.00366 -0.10162 0.04207 -0.05953 1.88278 A6 1.94684 -0.00026 -0.04597 0.02800 -0.01662 1.93023 A7 1.96775 0.00381 0.02160 -0.00502 0.01661 1.98436 A8 1.92118 -0.00095 0.00379 -0.00442 -0.00060 1.92059 A9 1.90643 -0.00111 -0.01261 -0.00075 -0.01342 1.89300 A10 1.90214 -0.00114 -0.00404 0.00361 -0.00028 1.90186 A11 1.88488 -0.00154 -0.00665 0.00427 -0.00240 1.88248 A12 1.87908 0.00081 -0.00358 0.00282 -0.00075 1.87833 A13 1.99600 -0.00009 -0.00534 0.00021 -0.00518 1.99081 A14 1.90814 -0.00012 0.00134 -0.00614 -0.00481 1.90333 A15 1.86547 0.00067 0.00596 0.00340 0.00937 1.87484 A16 1.95477 -0.00026 -0.00496 -0.00054 -0.00554 1.94922 A17 1.86775 0.00019 0.00283 0.00186 0.00470 1.87245 A18 1.86445 -0.00034 0.00114 0.00183 0.00300 1.86745 A19 1.92217 0.00042 0.00398 -0.00068 0.00330 1.92547 A20 1.90728 -0.00035 -0.00244 0.00219 -0.00026 1.90702 A21 1.96079 0.00018 0.00084 -0.00214 -0.00130 1.95950 A22 1.88891 -0.00003 -0.00037 0.00029 -0.00009 1.88882 A23 1.88809 -0.00023 -0.00020 -0.00021 -0.00040 1.88769 A24 1.89505 0.00001 -0.00191 0.00063 -0.00128 1.89377 A25 1.92381 0.00062 0.00588 -0.00195 0.00393 1.92773 A26 1.94983 -0.00045 -0.00440 -0.00044 -0.00484 1.94499 A27 1.90328 0.00010 0.00233 0.00066 0.00300 1.90628 A28 1.89823 0.00002 0.00150 0.00084 0.00233 1.90057 A29 1.88995 -0.00023 -0.00098 0.00046 -0.00051 1.88944 A30 1.89763 -0.00007 -0.00443 0.00049 -0.00394 1.89369 A31 2.09468 -0.00102 -0.00598 0.01501 0.00901 2.10369 A32 2.08419 0.00381 0.02277 -0.01370 0.00905 2.09324 A33 2.10402 -0.00277 -0.01671 -0.00111 -0.01785 2.08617 A34 2.00231 -0.00122 -0.00991 -0.00043 -0.00978 1.99253 A35 1.80235 0.00205 0.03962 -0.03221 0.00744 1.80979 A36 1.96003 0.00015 -0.02125 0.02657 0.00565 1.96568 A37 1.87436 0.00097 0.01987 -0.01897 0.00121 1.87558 A38 1.97152 -0.00039 -0.01124 0.01508 0.00451 1.97603 A39 1.83423 -0.00127 -0.01105 0.00227 -0.00906 1.82517 A40 1.92980 0.00044 0.00100 -0.01887 -0.01756 1.91224 A41 1.88940 -0.00332 -0.03334 0.02153 -0.01204 1.87737 A42 1.96439 0.00301 0.02927 -0.00255 0.02687 1.99126 A43 1.83447 0.00004 -0.00457 -0.01022 -0.01487 1.81960 A44 1.93920 -0.00015 0.01033 -0.00764 0.00326 1.94246 A45 1.90109 -0.00035 -0.00777 0.01892 0.01082 1.91191 D1 -3.04520 0.00139 0.07518 0.00490 0.07900 -2.96620 D2 -0.91725 0.00187 0.08814 0.00289 0.08986 -0.82739 D3 1.14241 0.00163 0.07851 0.00326 0.08066 1.22307 D4 1.15683 -0.00155 -0.03687 0.03709 0.00172 1.15856 D5 -2.99840 -0.00107 -0.02390 0.03508 0.01258 -2.98582 D6 -0.93874 -0.00132 -0.03354 0.03546 0.00338 -0.93536 D7 -0.95330 -0.00079 0.00070 0.01871 0.01912 -0.93419 D8 1.17464 -0.00031 0.01366 0.01670 0.02998 1.20462 D9 -3.04888 -0.00055 0.00403 0.01707 0.02078 -3.02811 D10 -1.93609 0.00013 -0.25382 0.26848 0.01663 -1.91945 D11 1.23112 -0.00046 -0.25689 0.25993 0.00493 1.23605 D12 0.13725 0.00188 -0.13111 0.22027 0.08952 0.22677 D13 -2.97873 0.00129 -0.13418 0.21172 0.07782 -2.90091 D14 2.30182 -0.00027 -0.23970 0.29107 0.04917 2.35099 D15 -0.81416 -0.00087 -0.24277 0.28252 0.03747 -0.77669 D16 -0.93383 -0.00013 -0.01060 0.04178 0.03119 -0.90263 D17 -3.14141 0.00039 -0.00098 0.04740 0.04640 -3.09500 D18 1.12980 0.00050 -0.00620 0.04653 0.04033 1.17013 D19 -3.07249 -0.00067 -0.02744 0.04823 0.02077 -3.05172 D20 1.00312 -0.00015 -0.01783 0.05384 0.03598 1.03910 D21 -1.00886 -0.00004 -0.02304 0.05297 0.02991 -0.97896 D22 1.17411 -0.00018 -0.01751 0.04060 0.02312 1.19722 D23 -1.03347 0.00034 -0.00790 0.04622 0.03833 -0.99514 D24 -3.04546 0.00045 -0.01311 0.04534 0.03226 -3.01320 D25 -3.09208 0.00048 -0.00112 0.01039 0.00927 -3.08281 D26 -1.01932 0.00047 -0.00069 0.01167 0.01099 -1.00834 D27 1.08516 0.00036 -0.00421 0.01257 0.00836 1.09352 D28 -0.90890 0.00002 -0.00767 0.00173 -0.00595 -0.91486 D29 1.16386 0.00002 -0.00724 0.00300 -0.00424 1.15962 D30 -3.01484 -0.00010 -0.01077 0.00390 -0.00687 -3.02171 D31 1.12877 -0.00043 -0.00729 0.00477 -0.00252 1.12625 D32 -3.08165 -0.00043 -0.00686 0.00605 -0.00081 -3.08246 D33 -0.97716 -0.00054 -0.01039 0.00695 -0.00344 -0.98060 D34 -3.05082 -0.00037 -0.02544 0.01593 -0.00950 -3.06032 D35 -0.93821 -0.00022 -0.02247 0.01536 -0.00710 -0.94531 D36 1.15979 -0.00052 -0.02922 0.01613 -0.01308 1.14671 D37 1.00149 0.00004 -0.01574 0.02088 0.00512 1.00661 D38 3.11409 0.00020 -0.01277 0.02030 0.00752 3.12161 D39 -1.07109 -0.00011 -0.01953 0.02107 0.00154 -1.06955 D40 -1.03818 0.00017 -0.01716 0.01781 0.00066 -1.03752 D41 1.07442 0.00032 -0.01418 0.01724 0.00306 1.07748 D42 -3.11075 0.00002 -0.02094 0.01801 -0.00293 -3.11368 D43 2.99891 -0.00208 -0.00197 -0.17238 -0.17444 2.82447 D44 -1.25042 -0.00022 0.04293 -0.21584 -0.17315 -1.42357 D45 0.71654 -0.00052 0.04179 -0.21934 -0.17720 0.53934 D46 -0.16858 -0.00138 0.00162 -0.16391 -0.16239 -0.33098 D47 1.86527 0.00048 0.04652 -0.20737 -0.16110 1.70417 D48 -2.45096 0.00018 0.04538 -0.21088 -0.16514 -2.61610 D49 2.50778 0.00126 -0.04365 -0.10642 -0.15036 2.35742 D50 -1.77457 -0.00033 -0.06675 -0.11658 -0.18346 -1.95802 D51 0.32764 -0.00112 -0.08143 -0.07996 -0.16107 0.16657 D52 -0.60806 0.00064 -0.04686 -0.11526 -0.16234 -0.77040 D53 1.39278 -0.00095 -0.06996 -0.12542 -0.19544 1.19734 D54 -2.78820 -0.00175 -0.08464 -0.08880 -0.17305 -2.96125 Item Value Threshold Converged? Maximum Force 0.004198 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.378939 0.001800 NO RMS Displacement 0.091567 0.001200 NO Predicted change in Energy=-3.852278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084519 -0.176711 -0.054532 2 6 0 -0.017363 -0.134523 1.512315 3 6 0 1.415230 -0.036055 2.067817 4 6 0 2.372014 -1.089905 1.513569 5 1 0 3.351528 -1.002004 1.991024 6 1 0 1.974534 -2.087587 1.728532 7 1 0 2.510053 -0.996848 0.433533 8 6 0 1.361461 -0.069500 3.598745 9 1 0 2.358905 0.081807 4.019313 10 1 0 0.690895 0.699616 3.992065 11 1 0 0.995698 -1.050716 3.925972 12 17 0 2.089803 1.636437 1.581579 13 1 0 -0.603286 0.707070 1.889720 14 1 0 -0.467094 -1.053811 1.903756 15 6 0 -1.474849 -0.028820 -0.500940 16 6 0 -2.186059 -1.155628 -1.098217 17 1 0 -3.271691 -1.045376 -1.105577 18 1 0 -1.843555 -1.152497 -2.154779 19 1 0 -1.853016 -2.120674 -0.703580 20 6 0 -2.154383 1.264894 -0.363920 21 1 0 -2.696467 1.495859 -1.291473 22 1 0 -2.948297 1.145380 0.391998 23 1 0 -1.496680 2.084430 -0.075386 24 1 0 0.362508 -1.096759 -0.430131 25 1 0 0.478545 0.699355 -0.408070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568853 0.000000 3 C 2.602575 1.539676 0.000000 4 C 3.054082 2.573301 1.527490 0.000000 5 H 4.083115 3.511568 2.165226 1.093224 0.000000 6 H 3.327230 2.798010 2.153304 1.095248 1.772993 7 H 2.764532 2.880140 2.189211 1.092791 1.770278 8 C 3.930494 2.501714 1.532237 2.531877 2.722994 9 H 4.757454 3.460995 2.170887 2.766195 2.504776 10 H 4.212382 2.710456 2.183713 3.488765 3.738802 11 H 4.216060 2.773345 2.158306 2.777673 3.048989 12 Cl 3.269869 2.753405 1.867807 2.741753 2.953128 13 H 2.197795 1.092712 2.158324 3.496144 4.309496 14 H 2.179578 1.095708 2.146134 2.866022 3.819971 15 C 1.467709 2.487697 3.866668 4.470179 5.518232 16 C 2.542445 3.544118 4.924073 5.253739 6.342860 17 H 3.466603 4.274771 5.749469 6.222002 7.311487 18 H 2.908161 4.221235 5.449444 5.588534 6.648249 19 H 2.706998 3.496371 4.765261 4.881507 5.966539 20 C 2.541316 3.169461 4.510871 5.436756 6.403096 21 H 3.339129 4.206777 5.526087 6.343810 7.320679 22 H 3.185677 3.388752 4.821258 5.878786 6.845140 23 H 2.665970 3.103696 4.191539 5.250522 6.107475 24 H 1.089677 2.200750 2.910853 2.795734 3.847754 25 H 1.099783 2.151547 2.747403 3.237186 4.111485 6 7 8 9 10 6 H 0.000000 7 H 1.775814 0.000000 8 C 2.818905 3.492536 0.000000 9 H 3.178315 3.747554 1.093007 0.000000 10 H 3.813110 4.341713 1.093572 1.778957 0.000000 11 H 2.619535 3.807007 1.097107 1.774726 1.777901 12 Cl 3.728704 2.903242 2.740376 2.903763 2.940241 13 H 3.805423 3.836235 2.717363 3.701445 2.468768 14 H 2.657243 3.320874 2.680573 3.708299 2.962512 15 C 4.594269 4.205919 4.985351 5.928119 5.040650 16 C 5.115622 4.942159 5.985484 6.955361 6.134310 17 H 6.053202 5.983291 6.674510 7.696665 6.688276 18 H 5.525604 5.067295 6.674432 7.569913 6.901988 19 H 4.535020 4.646760 5.748929 6.700516 6.039420 20 C 5.715369 5.244842 5.463011 6.401734 5.233522 21 H 6.616628 6.024706 6.544567 7.467314 6.326452 22 H 6.039260 5.863826 5.507557 6.515750 5.138376 23 H 5.719194 5.080077 5.129096 5.970142 4.821551 24 H 2.870574 2.316861 4.276098 5.017188 4.784414 25 H 3.817080 2.777126 4.174356 4.849623 4.405255 11 12 13 14 15 11 H 0.000000 12 Cl 3.730152 0.000000 13 H 3.129358 2.865554 0.000000 14 H 2.495822 3.725447 1.766196 0.000000 15 C 5.171597 4.451596 2.648851 2.801560 0.000000 16 C 5.947861 5.767142 3.860386 3.460787 1.460225 17 H 6.597509 6.569516 4.377586 4.113627 2.151189 18 H 6.711724 6.099985 4.621063 4.286734 2.033169 19 H 5.540102 5.906239 4.035241 3.139614 2.135399 20 C 5.804157 4.683602 2.792125 3.655913 1.467732 21 H 6.880323 5.584135 3.888905 4.656223 2.107590 22 H 5.732967 5.199874 2.816800 3.643930 2.084978 23 H 5.661444 3.976065 2.560647 3.850404 2.155783 24 H 4.402123 3.808003 3.093262 2.477321 2.126356 25 H 4.702565 2.726349 2.539735 3.051617 2.086770 16 17 18 19 20 16 C 0.000000 17 H 1.091241 0.000000 18 H 1.110695 1.775351 0.000000 19 H 1.094518 1.824968 1.744544 0.000000 20 C 2.529649 2.671288 3.024495 3.415884 0.000000 21 H 2.707073 2.612147 2.913167 3.759832 1.098887 22 H 2.845414 2.673336 3.603715 3.614836 1.102722 23 H 3.466901 3.742679 3.862887 4.266674 1.089708 24 H 2.635337 3.696792 2.800755 2.455957 3.452033 25 H 3.319244 4.194624 3.445649 3.670976 2.693342 21 22 23 24 25 21 H 0.000000 22 H 1.737909 0.000000 23 H 1.806868 1.790937 0.000000 24 H 4.101329 4.082219 3.701674 0.000000 25 H 3.390504 3.547152 2.435287 1.799994 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019581 0.234942 -0.579248 2 6 0 0.014282 0.332528 0.621231 3 6 0 -1.462909 0.376381 0.189279 4 6 0 -1.772750 1.438903 -0.863466 5 1 0 -2.843976 1.456853 -1.080933 6 1 0 -1.484787 2.423221 -0.479067 7 1 0 -1.238060 1.262290 -1.800006 8 6 0 -2.343120 0.538139 1.432988 9 1 0 -3.400710 0.489324 1.161351 10 1 0 -2.132103 -0.236455 2.175535 11 1 0 -2.149828 1.517847 1.887361 12 17 0 -1.876003 -1.284024 -0.559795 13 1 0 0.160540 -0.509945 1.301575 14 1 0 0.228539 1.250712 1.179451 15 6 0 2.371671 -0.041645 -0.079729 16 6 0 3.412149 0.980441 -0.150445 17 1 0 4.262048 0.799094 0.509549 18 1 0 3.780637 0.908642 -1.195770 19 1 0 3.011355 1.995660 -0.068814 20 6 0 2.690003 -1.360443 0.480338 21 1 0 3.654906 -1.705550 0.083580 22 1 0 2.871884 -1.228441 1.559916 23 1 0 1.910646 -2.107196 0.330581 24 1 0 0.990070 1.146465 -1.175612 25 1 0 0.697450 -0.629582 -1.177874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1602509 0.6819357 0.6211448 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.6334013097 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996775 0.080122 -0.004359 0.001043 Ang= 9.21 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999912 0.013195 0.000911 -0.000515 Ang= 1.52 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= 9061932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1405 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 8.27D-12 for 1298 1269. Error on total polarization charges = 0.00866 SCF Done: E(RB3LYP) = -774.494799354 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000268565 0.003142205 -0.001466867 2 6 -0.001861384 -0.001417978 0.000255789 3 6 0.000395827 -0.001173718 0.000888486 4 6 0.000036203 0.000704938 0.000066409 5 1 0.000001516 0.000089788 -0.000029821 6 1 -0.000436778 -0.000666523 0.000304828 7 1 0.000030002 -0.000016792 -0.000033257 8 6 -0.000416510 -0.000458434 -0.000608399 9 1 0.000079555 0.000084043 0.000037898 10 1 0.000127282 0.000082320 0.000091606 11 1 0.000167892 0.000577762 -0.000348655 12 17 0.000185606 0.000661950 -0.000243784 13 1 0.000156613 -0.000000577 0.000337217 14 1 0.000434795 0.000200325 0.000260781 15 6 0.000934821 0.001379886 0.002209319 16 6 0.001502726 -0.001189959 -0.002245711 17 1 0.000178710 -0.000252613 0.000118777 18 1 -0.000694694 0.000153380 0.000410824 19 1 -0.000873589 0.000238960 0.000982939 20 6 -0.000023291 -0.000292559 -0.000492051 21 1 -0.000027289 0.000223068 0.000052232 22 1 -0.000451761 -0.000378726 0.000364836 23 1 -0.000069985 0.000071984 -0.000236278 24 1 -0.000005138 -0.000855759 -0.000051158 25 1 0.000360305 -0.000906970 -0.000625960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142205 RMS 0.000778114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942626 RMS 0.000437526 Search for a local minimum. Step number 26 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 23 26 DE= -3.78D-05 DEPred=-3.85D-04 R= 9.81D-02 Trust test= 9.81D-02 RLast= 9.81D-01 DXMaxT set to 1.78D-01 ITU= -1 -1 -1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00027 0.00191 0.00242 0.00284 Eigenvalues --- 0.00356 0.00540 0.01056 0.02338 0.03303 Eigenvalues --- 0.03750 0.04837 0.05086 0.05186 0.05400 Eigenvalues --- 0.05493 0.05638 0.05669 0.05697 0.06565 Eigenvalues --- 0.07273 0.07593 0.07819 0.08205 0.08514 Eigenvalues --- 0.12157 0.12335 0.13583 0.14631 0.15518 Eigenvalues --- 0.15597 0.15870 0.15995 0.16013 0.16021 Eigenvalues --- 0.16053 0.16130 0.16230 0.16941 0.18560 Eigenvalues --- 0.18709 0.19628 0.20581 0.23960 0.24991 Eigenvalues --- 0.26964 0.28180 0.28496 0.28816 0.30078 Eigenvalues --- 0.31865 0.33219 0.34070 0.34369 0.34531 Eigenvalues --- 0.34611 0.34760 0.34780 0.34809 0.34811 Eigenvalues --- 0.34816 0.34833 0.34851 0.34905 0.35066 Eigenvalues --- 0.35314 0.35733 0.37184 0.40039 RFO step: Lambda=-4.35561814D-04 EMin= 7.13267934D-06 Quartic linear search produced a step of -0.39678. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.08186954 RMS(Int)= 0.00585302 Iteration 2 RMS(Cart)= 0.00621316 RMS(Int)= 0.00036454 Iteration 3 RMS(Cart)= 0.00003846 RMS(Int)= 0.00036351 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96470 0.00084 -0.01210 0.02134 0.00923 2.97394 R2 2.77357 -0.00079 0.00018 0.00111 0.00130 2.77486 R3 2.05919 0.00073 0.00058 -0.00098 -0.00040 2.05879 R4 2.07829 -0.00033 0.00654 -0.01836 -0.01181 2.06648 R5 2.90957 0.00021 -0.00040 -0.00397 -0.00437 2.90520 R6 2.06493 0.00003 -0.00017 0.00132 0.00115 2.06607 R7 2.07059 -0.00025 0.00060 -0.00364 -0.00304 2.06755 R8 2.88654 -0.00040 0.00013 -0.00675 -0.00662 2.87992 R9 2.89551 -0.00084 -0.00121 0.00064 -0.00057 2.89494 R10 3.52964 0.00072 0.00221 0.01149 0.01370 3.54335 R11 2.06589 -0.00001 0.00005 -0.00008 -0.00003 2.06586 R12 2.06972 0.00082 0.00038 -0.00166 -0.00128 2.06844 R13 2.06508 0.00005 -0.00004 0.00154 0.00150 2.06658 R14 2.06548 0.00010 0.00002 0.00031 0.00032 2.06581 R15 2.06655 0.00000 -0.00003 -0.00062 -0.00065 2.06590 R16 2.07323 -0.00067 -0.00013 0.00213 0.00200 2.07523 R17 2.75943 0.00104 0.00332 -0.01605 -0.01273 2.74669 R18 2.77361 -0.00008 -0.00205 -0.00291 -0.00497 2.76865 R19 2.06215 -0.00020 -0.00078 0.00030 -0.00048 2.06167 R20 2.09891 -0.00061 -0.00330 0.00763 0.00434 2.10324 R21 2.06834 -0.00013 0.00213 0.00176 0.00389 2.07223 R22 2.07660 0.00001 -0.00190 -0.00330 -0.00520 2.07140 R23 2.08384 0.00063 0.00251 -0.00512 -0.00261 2.08123 R24 2.05925 -0.00005 0.00003 0.01171 0.01174 2.07099 A1 1.91942 -0.00116 0.03130 -0.06889 -0.03881 1.88060 A2 1.92772 -0.00008 0.00887 -0.04049 -0.03363 1.89409 A3 1.85221 0.00105 0.00503 0.01529 0.02014 1.87235 A4 1.94857 -0.00002 -0.00385 -0.03755 -0.04244 1.90613 A5 1.88278 0.00065 -0.02756 0.09638 0.06966 1.95244 A6 1.93023 -0.00039 -0.01656 0.04069 0.02539 1.95561 A7 1.98436 -0.00048 0.00429 -0.02699 -0.02272 1.96165 A8 1.92059 0.00019 0.00215 -0.00837 -0.00625 1.91434 A9 1.89300 0.00059 -0.00102 0.01015 0.00923 1.90223 A10 1.90186 0.00008 -0.00192 0.01009 0.00799 1.90985 A11 1.88248 -0.00031 -0.00240 0.01481 0.01245 1.89493 A12 1.87833 -0.00007 -0.00150 0.00214 0.00058 1.87891 A13 1.99081 -0.00009 -0.00063 0.00544 0.00464 1.99546 A14 1.90333 0.00010 0.00258 0.00454 0.00699 1.91032 A15 1.87484 -0.00006 -0.00072 -0.01028 -0.01098 1.86386 A16 1.94922 -0.00007 -0.00030 0.01180 0.01141 1.96063 A17 1.87245 0.00016 -0.00044 -0.01045 -0.01086 1.86159 A18 1.86745 -0.00004 -0.00062 -0.00284 -0.00338 1.86407 A19 1.92547 -0.00004 0.00069 -0.00013 0.00056 1.92603 A20 1.90702 -0.00028 -0.00113 0.00106 -0.00007 1.90695 A21 1.95950 0.00010 0.00094 0.00317 0.00410 1.96360 A22 1.88882 0.00014 -0.00015 -0.00273 -0.00289 1.88593 A23 1.88769 -0.00002 0.00006 -0.00004 0.00001 1.88770 A24 1.89377 0.00011 -0.00045 -0.00157 -0.00203 1.89174 A25 1.92773 -0.00001 0.00140 -0.00633 -0.00493 1.92281 A26 1.94499 0.00017 -0.00030 0.00393 0.00362 1.94861 A27 1.90628 -0.00024 -0.00002 0.00692 0.00689 1.91317 A28 1.90057 -0.00011 -0.00017 -0.00592 -0.00609 1.89447 A29 1.88944 0.00012 -0.00029 -0.00156 -0.00184 1.88760 A30 1.89369 0.00007 -0.00067 0.00295 0.00224 1.89592 A31 2.10369 -0.00164 -0.00659 -0.00384 -0.01043 2.09326 A32 2.09324 0.00194 0.00788 -0.02351 -0.01564 2.07760 A33 2.08617 -0.00030 -0.00134 0.02730 0.02595 2.11213 A34 1.99253 -0.00008 -0.00111 0.01369 0.01285 2.00539 A35 1.80979 0.00059 0.01700 -0.01521 0.00180 1.81160 A36 1.96568 -0.00029 -0.01295 0.00370 -0.00909 1.95660 A37 1.87558 -0.00026 0.00953 -0.00650 0.00318 1.87876 A38 1.97603 -0.00044 -0.00745 0.00182 -0.00530 1.97073 A39 1.82517 0.00066 -0.00197 -0.00150 -0.00364 1.82153 A40 1.91224 0.00032 0.00747 0.00724 0.01432 1.92656 A41 1.87737 -0.00049 -0.01202 0.04864 0.03629 1.91365 A42 1.99126 0.00018 0.00408 -0.03657 -0.03230 1.95896 A43 1.81960 0.00000 0.00360 0.02046 0.02310 1.84269 A44 1.94246 -0.00027 0.00391 -0.00883 -0.00480 1.93766 A45 1.91191 0.00022 -0.00821 -0.02396 -0.03193 1.87998 D1 -2.96620 -0.00069 0.00652 -0.05339 -0.04654 -3.01274 D2 -0.82739 -0.00078 0.00874 -0.06578 -0.05660 -0.88399 D3 1.22307 -0.00041 0.00754 -0.06199 -0.05407 1.16900 D4 1.15856 0.00019 -0.01925 0.06952 0.04991 1.20847 D5 -2.98582 0.00010 -0.01703 0.05713 0.03986 -2.94596 D6 -0.93536 0.00047 -0.01823 0.06091 0.04239 -0.89297 D7 -0.93419 0.00007 -0.00723 0.03377 0.02640 -0.90779 D8 1.20462 -0.00002 -0.00501 0.02139 0.01634 1.22096 D9 -3.02811 0.00035 -0.00621 0.02517 0.01887 -3.00924 D10 -1.91945 0.00069 -0.13443 0.17882 0.04395 -1.87551 D11 1.23605 0.00063 -0.13133 0.18343 0.05153 1.28758 D12 0.22677 -0.00025 -0.10155 0.05229 -0.04807 0.17870 D13 -2.90091 -0.00031 -0.09845 0.05691 -0.04048 -2.94139 D14 2.35099 -0.00031 -0.14023 0.14362 0.00283 2.35382 D15 -0.77669 -0.00037 -0.13713 0.14824 0.01042 -0.76627 D16 -0.90263 -0.00030 -0.01771 0.04291 0.02520 -0.87743 D17 -3.09500 -0.00022 -0.01891 0.01963 0.00072 -3.09429 D18 1.17013 -0.00020 -0.01913 0.02612 0.00700 1.17713 D19 -3.05172 -0.00028 -0.02206 0.06501 0.04299 -3.00873 D20 1.03910 -0.00020 -0.02325 0.04173 0.01850 1.05760 D21 -0.97896 -0.00017 -0.02347 0.04822 0.02479 -0.95417 D22 1.19722 -0.00006 -0.01799 0.04903 0.03100 1.22823 D23 -0.99514 0.00001 -0.01918 0.02575 0.00651 -0.98863 D24 -3.01320 0.00004 -0.01940 0.03224 0.01280 -3.00040 D25 -3.08281 -0.00003 -0.00424 0.01530 0.01104 -3.07177 D26 -1.00834 -0.00005 -0.00471 0.01252 0.00780 -1.00054 D27 1.09352 -0.00004 -0.00544 0.01331 0.00785 1.10137 D28 -0.91486 -0.00002 -0.00150 0.03523 0.03376 -0.88110 D29 1.15962 -0.00004 -0.00196 0.03246 0.03052 1.19014 D30 -3.02171 -0.00003 -0.00270 0.03324 0.03057 -2.99114 D31 1.12625 -0.00000 -0.00267 0.03199 0.02931 1.15556 D32 -3.08246 -0.00003 -0.00314 0.02921 0.02606 -3.05640 D33 -0.98060 -0.00002 -0.00387 0.03000 0.02612 -0.95448 D34 -3.06032 -0.00004 -0.00904 0.02399 0.01498 -3.04534 D35 -0.94531 -0.00006 -0.00850 0.01480 0.00632 -0.93899 D36 1.14671 -0.00002 -0.00952 0.02546 0.01598 1.16269 D37 1.00661 0.00005 -0.00996 0.00485 -0.00515 1.00146 D38 3.12161 0.00002 -0.00942 -0.00434 -0.01380 3.10781 D39 -1.06955 0.00006 -0.01044 0.00631 -0.00415 -1.07369 D40 -1.03752 -0.00008 -0.00890 0.01272 0.00382 -1.03371 D41 1.07748 -0.00011 -0.00836 0.00353 -0.00484 1.07264 D42 -3.11368 -0.00007 -0.00938 0.01419 0.00482 -3.10886 D43 2.82447 -0.00020 0.06822 0.07550 0.14372 2.96820 D44 -1.42357 -0.00018 0.09032 0.06499 0.15523 -1.26834 D45 0.53934 0.00079 0.09135 0.05645 0.14804 0.68739 D46 -0.33098 -0.00012 0.06525 0.07050 0.13565 -0.19533 D47 1.70417 -0.00011 0.08735 0.05999 0.14715 1.85132 D48 -2.61610 0.00086 0.08838 0.05146 0.13997 -2.47614 D49 2.35742 0.00008 0.03768 0.08826 0.12548 2.48290 D50 -1.95802 -0.00001 0.03918 0.14096 0.18062 -1.77740 D51 0.16657 0.00004 0.02290 0.12183 0.14468 0.31124 D52 -0.77040 0.00003 0.04081 0.09307 0.13345 -0.63696 D53 1.19734 -0.00006 0.04231 0.14577 0.18859 1.38593 D54 -2.96125 -0.00001 0.02604 0.12664 0.15264 -2.80861 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.330928 0.001800 NO RMS Displacement 0.082649 0.001200 NO Predicted change in Energy=-3.012940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067785 -0.128126 -0.070150 2 6 0 -0.042110 -0.119304 1.503355 3 6 0 1.386952 -0.046090 2.065414 4 6 0 2.347531 -1.070832 1.474038 5 1 0 3.321015 -1.008575 1.967554 6 1 0 1.947990 -2.076673 1.637536 7 1 0 2.500206 -0.930593 0.400281 8 6 0 1.337379 -0.109581 3.595232 9 1 0 2.337223 0.039658 4.011262 10 1 0 0.671313 0.652139 4.009097 11 1 0 0.979181 -1.098243 3.911788 12 17 0 2.060354 1.644812 1.614611 13 1 0 -0.623442 0.728185 1.876401 14 1 0 -0.515202 -1.034253 1.872279 15 6 0 -1.468970 -0.019392 -0.495641 16 6 0 -2.147584 -1.174596 -1.059212 17 1 0 -3.224322 -1.056527 -1.189385 18 1 0 -1.695156 -1.280960 -2.070519 19 1 0 -1.879371 -2.103632 -0.542074 20 6 0 -2.153053 1.269857 -0.367589 21 1 0 -2.819440 1.435013 -1.222089 22 1 0 -2.806591 1.255799 0.518775 23 1 0 -1.450211 2.102533 -0.250505 24 1 0 0.339835 -1.076823 -0.417646 25 1 0 0.528175 0.723636 -0.409478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573740 0.000000 3 C 2.585271 1.537364 0.000000 4 C 3.017775 2.572285 1.523986 0.000000 5 H 4.051098 3.509543 2.162534 1.093208 0.000000 6 H 3.282739 2.794601 2.149677 1.094569 1.770577 7 H 2.731270 2.887617 2.189600 1.093586 1.770919 8 C 3.925539 2.505800 1.531937 2.538479 2.718886 9 H 4.740268 3.460649 2.167185 2.769621 2.498676 10 H 4.218453 2.717138 2.185765 3.493546 3.734540 11 H 4.230023 2.793189 2.163885 2.795668 3.045041 12 Cl 3.242022 2.746787 1.875058 2.734402 2.958766 13 H 2.197973 1.093320 2.162617 3.496432 4.310845 14 H 2.189584 1.094099 2.152198 2.890533 3.837486 15 C 1.468395 2.458027 3.836145 4.421634 5.476292 16 C 2.529605 3.480433 4.850748 5.160831 6.252555 17 H 3.475391 4.272670 5.733982 6.175725 7.267049 18 H 2.824683 4.105433 5.303794 5.380646 6.445323 19 H 2.721613 3.390703 4.658470 4.795632 5.877193 20 C 2.528076 3.144245 4.492533 5.396821 6.372563 21 H 3.367784 4.190168 5.540313 6.343970 7.338265 22 H 3.124602 3.240781 4.655407 5.735043 6.691331 23 H 2.630489 3.161540 4.246123 5.240911 6.112559 24 H 1.089465 2.180131 2.885213 2.758505 3.818543 25 H 1.093532 2.166727 2.730397 3.174556 4.055957 6 7 8 9 10 6 H 0.000000 7 H 1.774611 0.000000 8 C 2.841632 3.497705 0.000000 9 H 3.203893 3.742610 1.093179 0.000000 10 H 3.834139 4.344358 1.093227 1.774935 0.000000 11 H 2.658597 3.830444 1.098165 1.774539 1.779912 12 Cl 3.723251 2.881107 2.742890 2.897777 2.940816 13 H 3.812682 3.832447 2.738804 3.714463 2.496110 14 H 2.684969 3.357113 2.693630 3.723555 2.969466 15 C 4.523104 4.169811 4.961751 5.899387 5.032339 16 C 4.985972 4.877664 5.911267 6.877326 6.080370 17 H 5.982056 5.942484 6.678203 7.692798 6.717123 18 H 5.258834 4.881462 6.532161 7.415670 6.804320 19 H 4.404556 4.630848 5.607230 6.565533 5.900290 20 C 5.660242 5.204269 5.458014 6.391424 5.245379 21 H 6.575544 6.043741 6.547633 7.478378 6.337473 22 H 5.912955 5.740770 5.338665 6.335242 4.964129 23 H 5.707735 5.022865 5.239638 6.063231 4.974809 24 H 2.794572 2.314647 4.246627 4.985109 4.763953 25 H 3.748049 2.698349 4.169744 4.825289 4.421471 11 12 13 14 15 11 H 0.000000 12 Cl 3.737687 0.000000 13 H 3.169706 2.848069 0.000000 14 H 2.529204 3.725221 1.765764 0.000000 15 C 5.155851 4.436086 2.626857 2.747119 0.000000 16 C 5.873102 5.727576 3.815942 3.358274 1.453487 17 H 6.610079 6.564101 4.398730 4.088229 2.153646 18 H 6.555414 6.020313 4.556689 4.122961 2.030505 19 H 5.386930 5.850090 3.930086 2.972142 2.124769 20 C 5.807913 4.671456 2.769226 3.606728 1.465104 21 H 6.870487 5.648297 3.862985 4.580600 2.113478 22 H 5.602332 5.003932 2.624437 3.510951 2.108170 23 H 5.785464 4.001529 2.663853 3.901267 2.136120 24 H 4.376439 3.807565 3.073859 2.444720 2.096669 25 H 4.711262 2.700569 2.559587 3.063531 2.132628 16 17 18 19 20 16 C 0.000000 17 H 1.090987 0.000000 18 H 1.112989 1.779078 0.000000 19 H 1.096576 1.823276 1.745529 0.000000 20 C 2.540418 2.689801 3.101017 3.389067 0.000000 21 H 2.699626 2.524435 3.059470 3.723998 1.096138 22 H 2.971726 2.905024 3.791421 3.642927 1.101340 23 H 3.446725 3.742811 3.849737 4.238045 1.095922 24 H 2.570684 3.646808 2.629610 2.448406 3.424019 25 H 3.344417 4.225929 3.423545 3.715819 2.736621 21 22 23 24 25 21 H 0.000000 22 H 1.750111 0.000000 23 H 1.806750 1.774406 0.000000 24 H 4.115515 4.027159 3.652466 0.000000 25 H 3.517516 3.502216 2.416742 1.810302 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009987 0.190664 -0.604836 2 6 0 0.032422 0.316334 0.622042 3 6 0 -1.441603 0.389027 0.191396 4 6 0 -1.729586 1.423757 -0.889777 5 1 0 -2.802259 1.470295 -1.095472 6 1 0 -1.408026 2.410000 -0.540485 7 1 0 -1.211924 1.204289 -1.827748 8 6 0 -2.325738 0.577732 1.428136 9 1 0 -3.381268 0.533080 1.147240 10 1 0 -2.133781 -0.190289 2.182087 11 1 0 -2.131567 1.562641 1.873352 12 17 0 -1.876593 -1.283646 -0.535784 13 1 0 0.173423 -0.534575 1.293921 14 1 0 0.277375 1.224497 1.180871 15 6 0 2.359796 -0.049470 -0.078969 16 6 0 3.358730 1.004792 -0.136319 17 1 0 4.272716 0.802547 0.424018 18 1 0 3.628647 1.056303 -1.214854 19 1 0 2.931698 1.990334 0.084653 20 6 0 2.683796 -1.367230 0.473356 21 1 0 3.710128 -1.649194 0.211331 22 1 0 2.660843 -1.323371 1.573583 23 1 0 1.971337 -2.136860 0.155368 24 1 0 1.000878 1.132413 -1.152521 25 1 0 0.657041 -0.643759 -1.217191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1528080 0.6931362 0.6296261 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 554.2713333718 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.84D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003267 0.000003 0.000873 Ang= 0.39 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= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1126 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1383 638. Error on total polarization charges = 0.00864 SCF Done: E(RB3LYP) = -774.493364587 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.006237496 -0.010946376 0.003852751 2 6 -0.000819701 0.002119907 -0.001999376 3 6 0.000516094 0.002483071 0.001641289 4 6 0.000880656 -0.001239853 0.000319570 5 1 0.000043343 0.000317195 -0.000095293 6 1 -0.000605624 -0.001379225 0.000373100 7 1 -0.000285136 0.000126338 0.000762812 8 6 0.000916271 -0.001143976 -0.000118656 9 1 0.000121177 -0.000211793 0.000168564 10 1 -0.000493017 -0.000032038 -0.000377568 11 1 0.000099762 0.001108481 -0.001085540 12 17 0.000280628 0.000627374 0.000779190 13 1 0.001287319 -0.000394077 0.001260053 14 1 0.000758865 -0.000931586 0.000690686 15 6 0.005110505 0.008276972 0.001798661 16 6 -0.001930645 -0.003121411 -0.004935276 17 1 0.000332178 -0.000081115 0.002091071 18 1 -0.000977922 -0.000111578 0.002095548 19 1 -0.000157383 -0.000004742 -0.000261012 20 6 0.003866554 0.007260067 -0.004501179 21 1 -0.001402637 -0.000145290 0.000445772 22 1 -0.001658561 -0.003577546 0.000650589 23 1 -0.002768376 -0.001461145 0.000026371 24 1 0.004626776 0.001004033 -0.001560924 25 1 -0.001503629 0.001458314 -0.002021203 ------------------------------------------------------------------- Cartesian Forces: Max 0.010946376 RMS 0.002591692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005963889 RMS 0.001510500 Search for a local minimum. Step number 27 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 27 26 DE= 1.43D-03 DEPred=-3.01D-04 R=-4.76D+00 Trust test=-4.76D+00 RLast= 5.71D-01 DXMaxT set to 8.90D-02 ITU= -1 -1 -1 -1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00137 0.00235 0.00254 0.00287 Eigenvalues --- 0.00364 0.00544 0.01772 0.03264 0.03534 Eigenvalues --- 0.03832 0.04391 0.04875 0.05332 0.05407 Eigenvalues --- 0.05471 0.05625 0.05672 0.05679 0.06644 Eigenvalues --- 0.07218 0.07478 0.07816 0.07959 0.08458 Eigenvalues --- 0.12128 0.12432 0.12979 0.14592 0.15400 Eigenvalues --- 0.15661 0.15899 0.15994 0.16009 0.16026 Eigenvalues --- 0.16086 0.16125 0.16242 0.16847 0.17198 Eigenvalues --- 0.18796 0.19726 0.20400 0.23542 0.25210 Eigenvalues --- 0.25720 0.28119 0.28543 0.28825 0.29649 Eigenvalues --- 0.31020 0.33415 0.34055 0.34262 0.34530 Eigenvalues --- 0.34577 0.34763 0.34783 0.34800 0.34811 Eigenvalues --- 0.34814 0.34820 0.34834 0.34897 0.35130 Eigenvalues --- 0.35418 0.35661 0.36251 0.40065 RFO step: Lambda=-2.96963494D-04 EMin= 3.07775286D-05 Quartic linear search produced a step of -0.89077. Iteration 1 RMS(Cart)= 0.10209291 RMS(Int)= 0.00616780 Iteration 2 RMS(Cart)= 0.00668292 RMS(Int)= 0.00013728 Iteration 3 RMS(Cart)= 0.00003441 RMS(Int)= 0.00013418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97394 0.00230 -0.00823 -0.00378 -0.01200 2.96193 R2 2.77486 0.00091 -0.00116 -0.00338 -0.00453 2.77033 R3 2.05879 0.00135 0.00036 0.00200 0.00235 2.06114 R4 2.06648 0.00094 0.01052 0.00216 0.01268 2.07915 R5 2.90520 0.00229 0.00389 0.00164 0.00553 2.91073 R6 2.06607 -0.00056 -0.00102 -0.00010 -0.00112 2.06495 R7 2.06755 0.00068 0.00271 0.00010 0.00281 2.07035 R8 2.87992 0.00098 0.00590 -0.00137 0.00453 2.88444 R9 2.89494 -0.00144 0.00050 -0.00317 -0.00266 2.89228 R10 3.54335 0.00048 -0.01221 0.00446 -0.00775 3.53560 R11 2.06586 0.00001 0.00003 0.00005 0.00008 2.06594 R12 2.06844 0.00154 0.00114 0.00127 0.00241 2.07085 R13 2.06658 -0.00076 -0.00134 -0.00006 -0.00140 2.06518 R14 2.06581 0.00015 -0.00029 0.00025 -0.00004 2.06576 R15 2.06590 0.00013 0.00058 -0.00009 0.00049 2.06639 R16 2.07523 -0.00135 -0.00178 -0.00138 -0.00316 2.07207 R17 2.74669 0.00430 0.01134 0.00719 0.01853 2.76522 R18 2.76865 0.00247 0.00442 -0.00195 0.00248 2.77112 R19 2.06167 -0.00058 0.00043 -0.00060 -0.00017 2.06149 R20 2.10324 -0.00230 -0.00386 -0.00450 -0.00837 2.09488 R21 2.07223 -0.00016 -0.00346 0.00080 -0.00266 2.06956 R22 2.07140 0.00048 0.00463 -0.00113 0.00350 2.07490 R23 2.08123 0.00156 0.00233 0.00359 0.00592 2.08715 R24 2.07099 -0.00288 -0.01046 -0.00102 -0.01148 2.05952 A1 1.88060 0.00296 0.03457 0.00802 0.04304 1.92364 A2 1.89409 -0.00047 0.02996 -0.00380 0.02664 1.92073 A3 1.87235 0.00043 -0.01794 0.01738 -0.00024 1.87211 A4 1.90613 0.00192 0.03781 -0.01036 0.02759 1.93372 A5 1.95244 -0.00380 -0.06205 -0.00145 -0.06375 1.88870 A6 1.95561 -0.00084 -0.02261 -0.00866 -0.03189 1.92373 A7 1.96165 0.00402 0.02023 0.00260 0.02284 1.98448 A8 1.91434 -0.00013 0.00556 0.00219 0.00776 1.92210 A9 1.90223 -0.00070 -0.00822 0.00237 -0.00580 1.89643 A10 1.90985 -0.00204 -0.00712 -0.00197 -0.00915 1.90070 A11 1.89493 -0.00207 -0.01109 -0.00581 -0.01693 1.87800 A12 1.87891 0.00080 -0.00052 0.00049 -0.00008 1.87883 A13 1.99546 0.00016 -0.00414 0.00014 -0.00401 1.99145 A14 1.91032 -0.00001 -0.00623 -0.00050 -0.00673 1.90360 A15 1.86386 0.00039 0.00978 0.00144 0.01122 1.87508 A16 1.96063 -0.00098 -0.01016 -0.00086 -0.01102 1.94962 A17 1.86159 0.00077 0.00968 0.00101 0.01067 1.87226 A18 1.86407 -0.00026 0.00301 -0.00115 0.00187 1.86593 A19 1.92603 -0.00014 -0.00050 0.00020 -0.00030 1.92573 A20 1.90695 -0.00001 0.00006 -0.00269 -0.00263 1.90432 A21 1.96360 -0.00039 -0.00365 0.00172 -0.00193 1.96167 A22 1.88593 0.00018 0.00257 0.00041 0.00298 1.88891 A23 1.88770 0.00016 -0.00001 0.00002 0.00001 1.88771 A24 1.89174 0.00023 0.00181 0.00034 0.00214 1.89389 A25 1.92281 0.00058 0.00439 0.00093 0.00531 1.92812 A26 1.94861 -0.00051 -0.00322 0.00060 -0.00262 1.94598 A27 1.91317 -0.00111 -0.00614 -0.00059 -0.00673 1.90645 A28 1.89447 0.00032 0.00543 -0.00086 0.00457 1.89904 A29 1.88760 0.00032 0.00164 0.00025 0.00189 1.88950 A30 1.89592 0.00045 -0.00199 -0.00035 -0.00234 1.89358 A31 2.09326 -0.00130 0.00929 -0.01132 -0.00207 2.09119 A32 2.07760 0.00596 0.01393 0.01378 0.02767 2.10526 A33 2.11213 -0.00466 -0.02312 -0.00225 -0.02540 2.08672 A34 2.00539 -0.00130 -0.01145 -0.00296 -0.01448 1.99091 A35 1.81160 0.00095 -0.00161 0.01641 0.01484 1.82643 A36 1.95660 0.00026 0.00810 -0.01040 -0.00244 1.95415 A37 1.87876 0.00088 -0.00283 0.00589 0.00317 1.88193 A38 1.97073 -0.00026 0.00473 -0.01207 -0.00754 1.96319 A39 1.82153 -0.00027 0.00324 0.00823 0.01143 1.83297 A40 1.92656 0.00071 -0.01276 0.00799 -0.00497 1.92159 A41 1.91365 -0.00542 -0.03232 -0.01575 -0.04797 1.86568 A42 1.95896 0.00313 0.02877 0.00746 0.03617 1.99513 A43 1.84269 -0.00003 -0.02057 -0.00182 -0.02245 1.82025 A44 1.93766 -0.00030 0.00427 0.00369 0.00766 1.94533 A45 1.87998 0.00161 0.02845 -0.00288 0.02579 1.90577 D1 -3.01274 0.00174 0.04146 -0.03667 0.00468 -3.00806 D2 -0.88399 0.00177 0.05042 -0.03588 0.01446 -0.86954 D3 1.16900 0.00225 0.04816 -0.03265 0.01541 1.18441 D4 1.20847 -0.00192 -0.04446 -0.02675 -0.07115 1.13732 D5 -2.94596 -0.00188 -0.03550 -0.02596 -0.06138 -3.00735 D6 -0.89297 -0.00141 -0.03776 -0.02273 -0.06043 -0.95340 D7 -0.90779 -0.00089 -0.02351 -0.02432 -0.04781 -0.95560 D8 1.22096 -0.00086 -0.01455 -0.02353 -0.03804 1.18292 D9 -3.00924 -0.00039 -0.01681 -0.02029 -0.03708 -3.04632 D10 -1.87551 -0.00021 -0.03915 -0.03265 -0.07173 -1.94724 D11 1.28758 -0.00064 -0.04590 -0.04382 -0.08982 1.19776 D12 0.17870 0.00193 0.04282 -0.03830 0.00421 0.18291 D13 -2.94139 0.00151 0.03606 -0.04947 -0.01388 -2.95527 D14 2.35382 -0.00041 -0.00252 -0.05800 -0.06005 2.29378 D15 -0.76627 -0.00083 -0.00928 -0.06917 -0.07814 -0.84441 D16 -0.87743 -0.00072 -0.02245 -0.03265 -0.05509 -0.93253 D17 -3.09429 0.00048 -0.00064 -0.03119 -0.03182 -3.12610 D18 1.17713 0.00059 -0.00624 -0.03035 -0.03658 1.14055 D19 -3.00873 -0.00182 -0.03830 -0.03579 -0.07406 -3.08279 D20 1.05760 -0.00062 -0.01648 -0.03433 -0.05078 1.00682 D21 -0.95417 -0.00052 -0.02208 -0.03350 -0.05555 -1.00972 D22 1.22823 -0.00046 -0.02761 -0.03196 -0.05962 1.16861 D23 -0.98863 0.00075 -0.00580 -0.03050 -0.03634 -1.02497 D24 -3.00040 0.00085 -0.01140 -0.02967 -0.04110 -3.04150 D25 -3.07177 0.00042 -0.00983 -0.00363 -0.01346 -3.08524 D26 -1.00054 0.00055 -0.00695 -0.00466 -0.01161 -1.01214 D27 1.10137 0.00058 -0.00699 -0.00496 -0.01195 1.08942 D28 -0.88110 -0.00029 -0.03007 -0.00493 -0.03500 -0.91610 D29 1.19014 -0.00016 -0.02719 -0.00596 -0.03314 1.15699 D30 -2.99114 -0.00013 -0.02723 -0.00626 -0.03349 -3.02463 D31 1.15556 -0.00067 -0.02610 -0.00617 -0.03228 1.12328 D32 -3.05640 -0.00054 -0.02322 -0.00720 -0.03042 -3.08682 D33 -0.95448 -0.00051 -0.02326 -0.00751 -0.03077 -0.98525 D34 -3.04534 -0.00044 -0.01334 -0.01473 -0.02808 -3.07342 D35 -0.93899 0.00001 -0.00563 -0.01479 -0.02042 -0.95941 D36 1.16269 -0.00050 -0.01423 -0.01524 -0.02947 1.13321 D37 1.00146 0.00011 0.00458 -0.01386 -0.00928 0.99219 D38 3.10781 0.00056 0.01229 -0.01391 -0.00162 3.10619 D39 -1.07369 0.00004 0.00369 -0.01437 -0.01067 -1.08437 D40 -1.03371 -0.00013 -0.00340 -0.01391 -0.01731 -1.05101 D41 1.07264 0.00032 0.00431 -0.01396 -0.00965 1.06299 D42 -3.10886 -0.00019 -0.00429 -0.01442 -0.01871 -3.12757 D43 2.96820 -0.00162 -0.12803 0.01796 -0.10984 2.85835 D44 -1.26834 -0.00060 -0.13827 0.03424 -0.10398 -1.37232 D45 0.68739 -0.00029 -0.13187 0.04816 -0.08365 0.60374 D46 -0.19533 -0.00105 -0.12083 0.02955 -0.09128 -0.28661 D47 1.85132 -0.00003 -0.13108 0.04584 -0.08542 1.76590 D48 -2.47614 0.00028 -0.12468 0.05975 -0.06509 -2.54123 D49 2.48290 0.00164 -0.11177 0.02201 -0.08964 2.39326 D50 -1.77740 -0.00117 -0.16089 0.01518 -0.14556 -1.92296 D51 0.31124 -0.00079 -0.12887 0.00574 -0.12330 0.18794 D52 -0.63696 0.00116 -0.11887 0.01083 -0.10798 -0.74494 D53 1.38593 -0.00165 -0.16799 0.00400 -0.16390 1.22203 D54 -2.80861 -0.00126 -0.13597 -0.00544 -0.14164 -2.95025 Item Value Threshold Converged? Maximum Force 0.005964 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.441404 0.001800 NO RMS Displacement 0.102418 0.001200 NO Predicted change in Energy=-1.571633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081639 -0.136350 -0.059040 2 6 0 -0.010469 -0.105329 1.506424 3 6 0 1.425631 -0.043460 2.059850 4 6 0 2.345754 -1.139822 1.529564 5 1 0 3.328717 -1.073002 2.003387 6 1 0 1.914621 -2.117925 1.771058 7 1 0 2.484583 -1.079494 0.447253 8 6 0 1.372312 -0.040005 3.589444 9 1 0 2.376311 0.073186 4.006774 10 1 0 0.740541 0.768926 3.966543 11 1 0 0.960690 -0.994428 3.938638 12 17 0 2.157617 1.597098 1.537121 13 1 0 -0.575338 0.747037 1.891710 14 1 0 -0.476910 -1.016643 1.896610 15 6 0 -1.472385 -0.011334 -0.505516 16 6 0 -2.136905 -1.148542 -1.143010 17 1 0 -3.223606 -1.062617 -1.184816 18 1 0 -1.756140 -1.148103 -2.184129 19 1 0 -1.808299 -2.104218 -0.721004 20 6 0 -2.205215 1.245722 -0.323467 21 1 0 -2.781783 1.480733 -1.227858 22 1 0 -2.972793 1.060842 0.448867 23 1 0 -1.583871 2.086991 -0.016925 24 1 0 0.364543 -1.057696 -0.435460 25 1 0 0.477946 0.735866 -0.428684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567388 0.000000 3 C 2.601958 1.540289 0.000000 4 C 3.069667 2.573421 1.526381 0.000000 5 H 4.094075 3.511912 2.164459 1.093248 0.000000 6 H 3.355734 2.797596 2.150795 1.095847 1.773559 7 H 2.780530 2.880299 2.189797 1.092845 1.770355 8 C 3.928701 2.501064 1.530527 2.529880 2.722164 9 H 4.755656 3.461262 2.169772 2.758422 2.496875 10 H 4.207234 2.716712 2.182842 3.486960 3.734345 11 H 4.219500 2.765739 2.156469 2.782657 3.059236 12 Cl 3.250667 2.756773 1.870957 2.743390 2.952679 13 H 2.197620 1.092726 2.158017 3.496307 4.308905 14 H 2.180762 1.095584 2.143221 2.849092 3.807542 15 C 1.465996 2.488762 3.870482 4.471378 5.520173 16 C 2.534491 3.553804 4.916420 5.218904 6.307024 17 H 3.463712 4.299235 5.760377 6.196094 7.286816 18 H 2.888530 4.213660 5.418050 5.533274 6.587618 19 H 2.700382 3.491302 4.736896 4.821957 5.905477 20 C 2.547473 3.160815 4.530478 5.462221 6.435459 21 H 3.357361 4.203817 5.552884 6.384538 7.368903 22 H 3.170176 3.354661 4.812576 5.856430 6.832193 23 H 2.683602 3.098783 4.231893 5.314688 6.180675 24 H 1.090711 2.195120 2.895022 2.791641 3.838559 25 H 1.100241 2.165826 2.774573 3.292665 4.160993 6 7 8 9 10 6 H 0.000000 7 H 1.776416 0.000000 8 C 2.813961 3.491568 0.000000 9 H 3.164262 3.743071 1.093156 0.000000 10 H 3.812155 4.340937 1.093484 1.778037 0.000000 11 H 2.621189 3.810414 1.096491 1.774380 1.777262 12 Cl 3.730305 2.908413 2.740226 2.910209 2.931905 13 H 3.797692 3.845229 2.700941 3.693210 2.457021 14 H 2.635907 3.297730 2.690563 3.712329 2.992501 15 C 4.592638 4.207889 4.986163 5.931303 5.050263 16 C 5.083931 4.887929 5.994963 6.955718 6.169596 17 H 6.020983 5.936948 6.705353 7.720215 6.753185 18 H 5.482567 4.991254 6.659522 7.542942 6.909355 19 H 4.480033 4.565493 5.740839 6.678618 6.060086 20 C 5.716135 5.291015 5.455517 6.412192 5.225802 21 H 6.633254 6.090597 6.540302 7.482546 6.316268 22 H 5.978258 5.862081 5.473119 6.499775 5.123291 23 H 5.754794 5.176332 5.125332 5.994047 4.796687 24 H 2.897507 2.296568 4.272136 5.005951 4.780748 25 H 3.879049 2.844185 4.188940 4.869930 4.403189 11 12 13 14 15 11 H 0.000000 12 Cl 3.730406 0.000000 13 H 3.095481 2.883987 0.000000 14 H 2.497412 3.728486 1.766431 0.000000 15 C 5.161089 4.465012 2.669553 2.787799 0.000000 16 C 5.953318 5.758868 3.904002 3.465872 1.463293 17 H 6.615343 6.590947 4.444455 4.128152 2.152538 18 H 6.700228 6.058162 4.647398 4.278567 2.047071 19 H 5.532739 5.875999 4.059079 3.131664 2.130596 20 C 5.762532 4.756002 2.795030 3.610273 1.466415 21 H 6.842896 5.661831 3.890811 4.616452 2.112479 22 H 5.645789 5.271905 2.815681 3.555466 2.076448 23 H 5.622848 4.080905 2.540768 3.810449 2.157341 24 H 4.414989 3.762197 3.091304 2.479572 2.115203 25 H 4.722336 2.725327 2.548286 3.064315 2.089976 16 17 18 19 20 16 C 0.000000 17 H 1.090894 0.000000 18 H 1.108562 1.777467 0.000000 19 H 1.095166 1.817456 1.748603 0.000000 20 C 2.531564 2.665984 3.064984 3.396716 0.000000 21 H 2.708534 2.581800 2.979459 3.749193 1.097991 22 H 2.848537 2.690893 3.645868 3.569629 1.104472 23 H 3.470243 3.738012 3.897728 4.255859 1.089849 24 H 2.601177 3.665566 2.750148 2.428578 3.452815 25 H 3.301318 4.184228 3.409115 3.657656 2.733199 21 22 23 24 25 21 H 0.000000 22 H 1.739023 0.000000 23 H 1.808010 1.788588 0.000000 24 H 4.119574 4.050686 3.722976 0.000000 25 H 3.437927 3.575376 2.499236 1.797156 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015687 0.203480 -0.570048 2 6 0 0.016084 0.288694 0.634210 3 6 0 -1.461802 0.368867 0.207692 4 6 0 -1.764077 1.487734 -0.785588 5 1 0 -2.835141 1.524998 -1.001515 6 1 0 -1.469513 2.447229 -0.345724 7 1 0 -1.230322 1.360878 -1.730746 8 6 0 -2.338349 0.470080 1.458266 9 1 0 -3.396801 0.458704 1.185249 10 1 0 -2.144204 -0.353096 2.151373 11 1 0 -2.126298 1.415045 1.972434 12 17 0 -1.892232 -1.248193 -0.629162 13 1 0 0.147902 -0.572342 1.293976 14 1 0 0.242714 1.189762 1.214743 15 6 0 2.374734 -0.051811 -0.083261 16 6 0 3.398152 0.987002 -0.204542 17 1 0 4.276869 0.820996 0.420236 18 1 0 3.721193 0.939920 -1.263946 19 1 0 2.979314 1.991204 -0.079874 20 6 0 2.721503 -1.341880 0.521589 21 1 0 3.698594 -1.680972 0.152949 22 1 0 2.885149 -1.157956 1.598273 23 1 0 1.960580 -2.112804 0.401408 24 1 0 0.979588 1.125304 -1.151930 25 1 0 0.706720 -0.650585 -1.191051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1604825 0.6770829 0.6217048 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.3539106700 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999905 -0.013717 -0.000960 -0.000198 Ang= -1.58 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999857 -0.016834 -0.000863 -0.001068 Ang= -1.94 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= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1139 448. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1231 258. Error on total polarization charges = 0.00869 SCF Done: E(RB3LYP) = -774.494976502 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000862166 -0.000427569 -0.001101665 2 6 -0.000458081 0.000237690 0.000109341 3 6 0.000176273 0.000064851 0.000234352 4 6 0.000110688 0.000032434 -0.000055666 5 1 -0.000039184 0.000061450 -0.000035320 6 1 -0.000178807 -0.000466429 0.000174423 7 1 -0.000039020 0.000031791 0.000025353 8 6 -0.000087461 -0.000128830 0.000098443 9 1 0.000041242 0.000010598 0.000007699 10 1 -0.000006703 0.000056142 -0.000001050 11 1 0.000088148 0.000142356 -0.000213088 12 17 -0.000007396 0.000133047 -0.000009379 13 1 0.000011133 0.000049429 0.000026732 14 1 0.000215371 0.000133974 0.000015249 15 6 -0.000893169 0.000435853 0.000463809 16 6 -0.000268181 -0.000216174 -0.000188023 17 1 -0.000012564 0.000182747 -0.000090689 18 1 0.000016858 0.000067655 0.000159794 19 1 -0.000146405 0.000030109 0.000083982 20 6 0.000359335 0.000020014 0.000221812 21 1 -0.000136427 -0.000054442 -0.000231963 22 1 -0.000209459 -0.000384115 -0.000023575 23 1 0.000254956 -0.000052516 -0.000303704 24 1 0.000642894 0.000102771 -0.000120913 25 1 -0.000296208 -0.000062835 0.000754047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101665 RMS 0.000286956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980653 RMS 0.000218266 Search for a local minimum. Step number 28 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 27 26 28 DE= -1.77D-04 DEPred=-1.57D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.4966D-01 7.2554D-01 Trust test= 1.13D+00 RLast= 2.42D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 -1 -1 -1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00133 0.00234 0.00264 0.00273 Eigenvalues --- 0.00335 0.00489 0.01935 0.03290 0.03668 Eigenvalues --- 0.03977 0.04771 0.04830 0.05287 0.05354 Eigenvalues --- 0.05452 0.05569 0.05685 0.05700 0.06482 Eigenvalues --- 0.07232 0.07547 0.07840 0.08036 0.08696 Eigenvalues --- 0.12172 0.12815 0.12975 0.14593 0.15487 Eigenvalues --- 0.15672 0.15856 0.15995 0.16009 0.16037 Eigenvalues --- 0.16055 0.16121 0.16204 0.16858 0.17246 Eigenvalues --- 0.18668 0.19652 0.19957 0.23743 0.25273 Eigenvalues --- 0.25795 0.28054 0.28517 0.29203 0.29991 Eigenvalues --- 0.31055 0.33370 0.34056 0.34264 0.34521 Eigenvalues --- 0.34618 0.34749 0.34789 0.34797 0.34808 Eigenvalues --- 0.34813 0.34819 0.34842 0.34897 0.35072 Eigenvalues --- 0.35314 0.35621 0.36009 0.39983 RFO step: Lambda=-3.68795957D-04 EMin= 2.04033862D-05 Quartic linear search produced a step of -0.07734. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.12895263 RMS(Int)= 0.01959935 Iteration 2 RMS(Cart)= 0.05928754 RMS(Int)= 0.00105069 Iteration 3 RMS(Cart)= 0.00165065 RMS(Int)= 0.00035686 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00035686 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96193 0.00032 0.00021 0.03169 0.03190 2.99384 R2 2.77033 0.00098 0.00025 0.00364 0.00389 2.77422 R3 2.06114 0.00021 -0.00015 0.00399 0.00384 2.06499 R4 2.07915 -0.00045 -0.00007 -0.01690 -0.01697 2.06218 R5 2.91073 0.00015 -0.00009 0.00694 0.00685 2.91758 R6 2.06495 0.00004 -0.00000 0.00010 0.00010 2.06505 R7 2.07035 -0.00020 0.00002 -0.00428 -0.00426 2.06609 R8 2.88444 0.00014 0.00016 -0.00044 -0.00028 2.88416 R9 2.89228 -0.00012 0.00025 -0.00728 -0.00703 2.88524 R10 3.53560 0.00012 -0.00046 0.01968 0.01922 3.55482 R11 2.06594 -0.00005 -0.00000 -0.00088 -0.00088 2.06506 R12 2.07085 0.00052 -0.00009 0.00691 0.00682 2.07767 R13 2.06518 -0.00002 -0.00001 -0.00065 -0.00066 2.06452 R14 2.06576 0.00005 -0.00002 0.00084 0.00082 2.06659 R15 2.06639 0.00003 0.00001 0.00044 0.00045 2.06684 R16 2.07207 -0.00022 0.00009 -0.00566 -0.00557 2.06650 R17 2.76522 0.00014 -0.00045 0.00485 0.00440 2.76962 R18 2.77112 -0.00056 0.00019 -0.00058 -0.00039 2.77074 R19 2.06149 0.00003 0.00005 0.00054 0.00059 2.06208 R20 2.09488 -0.00015 0.00031 -0.00186 -0.00155 2.09333 R21 2.06956 -0.00004 -0.00009 -0.00492 -0.00501 2.06455 R22 2.07490 0.00024 0.00013 0.00072 0.00086 2.07576 R23 2.08715 0.00021 -0.00026 0.00556 0.00530 2.09245 R24 2.05952 0.00002 -0.00002 -0.00244 -0.00246 2.05705 A1 1.92364 -0.00054 -0.00033 -0.06936 -0.06986 1.85378 A2 1.92073 0.00018 0.00054 -0.01488 -0.01469 1.90603 A3 1.87211 -0.00037 -0.00154 -0.01298 -0.01316 1.85895 A4 1.93372 0.00050 0.00115 0.01460 0.01352 1.94724 A5 1.88870 0.00022 -0.00046 0.06209 0.06061 1.94930 A6 1.92373 -0.00004 0.00050 0.02074 0.01995 1.94368 A7 1.98448 -0.00006 -0.00001 -0.00473 -0.00474 1.97975 A8 1.92210 -0.00002 -0.00012 -0.00026 -0.00044 1.92167 A9 1.89643 0.00016 -0.00027 0.01624 0.01595 1.91238 A10 1.90070 0.00009 0.00009 -0.00578 -0.00571 1.89499 A11 1.87800 -0.00017 0.00035 -0.01276 -0.01238 1.86562 A12 1.87883 0.00001 -0.00004 0.00784 0.00771 1.88654 A13 1.99145 -0.00018 -0.00005 0.00431 0.00423 1.99569 A14 1.90360 0.00018 -0.00002 -0.00555 -0.00557 1.89802 A15 1.87508 -0.00003 -0.00002 -0.00029 -0.00033 1.87475 A16 1.94962 -0.00008 -0.00003 -0.00458 -0.00461 1.94501 A17 1.87226 0.00017 0.00001 0.00598 0.00599 1.87825 A18 1.86593 -0.00005 0.00012 0.00035 0.00047 1.86640 A19 1.92573 -0.00005 -0.00002 -0.00673 -0.00676 1.91897 A20 1.90432 0.00004 0.00021 -0.00135 -0.00114 1.90319 A21 1.96167 -0.00007 -0.00017 -0.00074 -0.00091 1.96075 A22 1.88891 0.00002 -0.00001 0.00401 0.00400 1.89291 A23 1.88771 0.00003 -0.00000 0.00038 0.00036 1.88808 A24 1.89389 0.00004 -0.00001 0.00482 0.00482 1.89870 A25 1.92812 0.00001 -0.00003 -0.00360 -0.00364 1.92448 A26 1.94598 0.00003 -0.00008 0.00450 0.00444 1.95042 A27 1.90645 -0.00023 -0.00001 -0.01038 -0.01041 1.89604 A28 1.89904 0.00000 0.00012 0.00024 0.00037 1.89941 A29 1.88950 0.00008 -0.00000 0.00455 0.00452 1.89401 A30 1.89358 0.00011 0.00001 0.00491 0.00493 1.89851 A31 2.09119 0.00083 0.00097 -0.00029 0.00058 2.09178 A32 2.10526 -0.00020 -0.00093 0.00063 -0.00039 2.10487 A33 2.08672 -0.00063 -0.00004 -0.00026 -0.00039 2.08633 A34 1.99091 -0.00020 0.00013 -0.00617 -0.00614 1.98476 A35 1.82643 -0.00013 -0.00129 -0.02299 -0.02438 1.80205 A36 1.95415 0.00012 0.00089 0.00845 0.00937 1.96353 A37 1.88193 0.00005 -0.00049 -0.00717 -0.00793 1.87399 A38 1.96319 0.00006 0.00099 -0.00401 -0.00299 1.96019 A39 1.83297 0.00010 -0.00060 0.03327 0.03272 1.86569 A40 1.92159 -0.00009 -0.00072 0.01019 0.00947 1.93106 A41 1.86568 -0.00034 0.00090 -0.02735 -0.02648 1.83920 A42 1.99513 -0.00019 -0.00030 -0.00913 -0.00943 1.98570 A43 1.82025 0.00007 -0.00005 -0.00991 -0.00998 1.81027 A44 1.94533 0.00010 -0.00022 0.00426 0.00405 1.94938 A45 1.90577 0.00047 0.00048 0.03094 0.03137 1.93714 D1 -3.00806 0.00009 0.00324 -0.10559 -0.10221 -3.11026 D2 -0.86954 0.00014 0.00326 -0.11670 -0.11330 -0.98284 D3 1.18441 0.00024 0.00299 -0.09777 -0.09458 1.08983 D4 1.13732 -0.00030 0.00164 -0.06773 -0.06656 1.07075 D5 -3.00735 -0.00025 0.00166 -0.07884 -0.07766 -3.08501 D6 -0.95340 -0.00016 0.00140 -0.05990 -0.05894 -1.01234 D7 -0.95560 -0.00015 0.00166 -0.07650 -0.07455 -1.03015 D8 1.18292 -0.00009 0.00168 -0.08761 -0.08565 1.09727 D9 -3.04632 0.00000 0.00141 -0.06868 -0.06693 -3.11325 D10 -1.94724 -0.00017 0.00215 0.30039 0.30194 -1.64529 D11 1.19776 -0.00011 0.00296 0.27422 0.27658 1.47434 D12 0.18291 0.00003 0.00339 0.24435 0.24708 0.43000 D13 -2.95527 0.00010 0.00420 0.21817 0.22172 -2.73355 D14 2.29378 0.00044 0.00442 0.31856 0.32424 2.61801 D15 -0.84441 0.00050 0.00524 0.29238 0.29887 -0.54554 D16 -0.93253 -0.00012 0.00231 -0.03611 -0.03380 -0.96632 D17 -3.12610 -0.00002 0.00241 -0.02881 -0.02640 3.13068 D18 1.14055 -0.00004 0.00229 -0.02622 -0.02393 1.11662 D19 -3.08279 -0.00011 0.00240 -0.02816 -0.02576 -3.10854 D20 1.00682 -0.00001 0.00250 -0.02086 -0.01836 0.98846 D21 -1.00972 -0.00003 0.00238 -0.01826 -0.01589 -1.02561 D22 1.16861 -0.00008 0.00221 -0.02749 -0.02528 1.14333 D23 -1.02497 0.00002 0.00231 -0.02019 -0.01788 -1.04285 D24 -3.04150 0.00000 0.00219 -0.01760 -0.01541 -3.05691 D25 -3.08524 -0.00007 0.00019 -0.01920 -0.01900 -3.10423 D26 -1.01214 -0.00005 0.00029 -0.01915 -0.01884 -1.03098 D27 1.08942 -0.00003 0.00032 -0.01447 -0.01414 1.07528 D28 -0.91610 -0.00003 0.00010 -0.02702 -0.02692 -0.94302 D29 1.15699 -0.00002 0.00020 -0.02697 -0.02677 1.13023 D30 -3.02463 0.00001 0.00023 -0.02229 -0.02207 -3.04670 D31 1.12328 -0.00003 0.00023 -0.02551 -0.02529 1.09799 D32 -3.08682 -0.00002 0.00034 -0.02546 -0.02513 -3.11195 D33 -0.98525 0.00001 0.00036 -0.02078 -0.02044 -1.00569 D34 -3.07342 -0.00008 0.00101 0.01463 0.01567 -3.05775 D35 -0.95941 -0.00005 0.00109 0.01551 0.01661 -0.94280 D36 1.13321 -0.00005 0.00104 0.01766 0.01870 1.15191 D37 0.99219 0.00007 0.00112 0.01660 0.01771 1.00990 D38 3.10619 0.00011 0.00119 0.01748 0.01866 3.12486 D39 -1.08437 0.00011 0.00115 0.01962 0.02075 -1.06362 D40 -1.05101 -0.00006 0.00104 0.01167 0.01272 -1.03829 D41 1.06299 -0.00002 0.00112 0.01255 0.01367 1.07666 D42 -3.12757 -0.00002 0.00107 0.01469 0.01575 -3.11182 D43 2.85835 0.00018 -0.00262 -0.08632 -0.08907 2.76928 D44 -1.37232 0.00006 -0.00396 -0.11304 -0.11687 -1.48919 D45 0.60374 0.00016 -0.00498 -0.08287 -0.08787 0.51586 D46 -0.28661 0.00012 -0.00343 -0.06043 -0.06397 -0.35058 D47 1.76590 -0.00000 -0.00477 -0.08714 -0.09177 1.67413 D48 -2.54123 0.00010 -0.00579 -0.05697 -0.06278 -2.60400 D49 2.39326 0.00002 -0.00277 0.06958 0.06679 2.46005 D50 -1.92296 -0.00012 -0.00271 0.04858 0.04585 -1.87712 D51 0.18794 0.00011 -0.00165 0.06256 0.06092 0.24886 D52 -0.74494 0.00008 -0.00197 0.04347 0.04150 -0.70344 D53 1.22203 -0.00007 -0.00191 0.02247 0.02056 1.24259 D54 -2.95025 0.00017 -0.00085 0.03645 0.03563 -2.91462 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.774606 0.001800 NO RMS Displacement 0.178841 0.001200 NO Predicted change in Energy=-3.146735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026323 0.033123 -0.118996 2 6 0 -0.008179 -0.085196 1.460747 3 6 0 1.414188 -0.072362 2.061066 4 6 0 2.346017 -1.139903 1.494115 5 1 0 3.316740 -1.090874 1.993576 6 1 0 1.909369 -2.131925 1.678610 7 1 0 2.508811 -1.021302 0.420347 8 6 0 1.306482 -0.175448 3.580574 9 1 0 2.295697 -0.082947 4.037560 10 1 0 0.652960 0.598013 3.993972 11 1 0 0.896206 -1.156390 3.836055 12 17 0 2.171829 1.606295 1.678007 13 1 0 -0.581007 0.732395 1.905243 14 1 0 -0.471971 -1.028097 1.762745 15 6 0 -1.440526 0.049363 -0.512631 16 6 0 -2.106002 -1.199562 -0.893911 17 1 0 -3.193343 -1.160648 -0.810800 18 1 0 -1.859887 -1.300359 -1.969255 19 1 0 -1.682289 -2.070383 -0.388216 20 6 0 -2.203879 1.301143 -0.502069 21 1 0 -2.880820 1.349184 -1.365795 22 1 0 -2.888765 1.220123 0.364207 23 1 0 -1.583767 2.192620 -0.426829 24 1 0 0.500722 -0.821790 -0.549617 25 1 0 0.471651 0.972362 -0.365374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584271 0.000000 3 C 2.615123 1.543916 0.000000 4 C 3.099373 2.579876 1.526232 0.000000 5 H 4.111253 3.514311 2.159080 1.092780 0.000000 6 H 3.415513 2.813104 2.152505 1.099457 1.778674 7 H 2.798144 2.879925 2.188755 1.092495 1.769926 8 C 3.937853 2.496026 1.526805 2.522721 2.719872 9 H 4.762584 3.456562 2.164186 2.754779 2.497262 10 H 4.206784 2.705755 2.182887 3.483688 3.734922 11 H 4.231835 2.758162 2.143364 2.754434 3.042697 12 Cl 3.245915 2.767812 1.881127 2.757854 2.947053 13 H 2.212283 1.092778 2.157016 3.498856 4.304015 14 H 2.205842 1.093328 2.135420 2.832970 3.796255 15 C 1.468054 2.442118 3.845533 4.447391 5.496616 16 C 2.538715 3.344711 4.732252 5.052396 6.144553 17 H 3.454518 4.057313 5.537266 5.999797 7.088763 18 H 2.926361 4.082934 5.335825 5.450715 6.522681 19 H 2.690621 3.187832 4.424843 4.542709 5.623403 20 C 2.548797 3.255101 4.641830 5.535793 6.513618 21 H 3.381519 4.277715 5.675496 6.457124 7.459825 22 H 3.136244 3.347243 4.802630 5.852295 6.819372 23 H 2.680264 3.351696 4.506383 5.498994 6.376100 24 H 1.092744 2.200708 2.865611 2.771849 3.803970 25 H 1.091261 2.164113 2.804894 3.381214 4.232744 6 7 8 9 10 6 H 0.000000 7 H 1.782145 0.000000 8 C 2.794413 3.485413 0.000000 9 H 3.148366 3.743015 1.093590 0.000000 10 H 3.793683 4.340180 1.093723 1.778817 0.000000 11 H 2.575411 3.779657 1.093546 1.775235 1.778211 12 Cl 3.747422 2.932496 2.746488 2.904543 2.947420 13 H 3.802324 3.850630 2.682075 3.672463 2.429717 14 H 2.626080 3.269119 2.682239 3.705142 2.981288 15 C 4.558657 4.196908 4.934665 5.889067 4.999317 16 C 4.859051 4.801620 5.719692 6.703820 5.893603 17 H 5.760053 5.835212 6.364213 7.402540 6.400998 18 H 5.310905 4.987343 6.487828 7.404917 6.743760 19 H 4.144341 4.395414 5.317408 6.273896 5.637136 20 C 5.784473 5.334234 5.583093 6.539887 5.373110 21 H 6.658260 6.152855 6.657670 7.618633 6.463665 22 H 5.998831 5.844739 5.467425 6.486152 5.109406 23 H 5.944456 5.272210 5.479102 6.337130 5.204728 24 H 2.943762 2.238985 4.257403 4.980965 4.762690 25 H 3.985160 2.956700 4.193438 4.881255 4.379145 11 12 13 14 15 11 H 0.000000 12 Cl 3.730524 0.000000 13 H 3.078588 2.897144 0.000000 14 H 2.487365 3.733213 1.769612 0.000000 15 C 5.081853 4.502448 2.655451 2.697472 0.000000 16 C 5.602473 5.726032 3.727376 3.123665 1.465622 17 H 6.190129 6.529564 4.217203 3.747876 2.150673 18 H 6.427939 6.164892 4.558438 3.991023 2.029622 19 H 5.032742 5.713271 3.785280 2.679154 2.137113 20 C 5.871058 4.898232 2.958435 3.681609 1.466210 21 H 6.899498 5.904244 4.045894 4.608881 2.119403 22 H 5.659289 5.242596 2.817520 3.584871 2.058378 23 H 5.961402 4.344953 2.928539 4.050103 2.149751 24 H 4.416162 3.694659 3.100317 2.517084 2.128079 25 H 4.729042 2.732743 2.514234 3.069389 2.128387 16 17 18 19 20 16 C 0.000000 17 H 1.091206 0.000000 18 H 1.107744 1.771903 0.000000 19 H 1.092515 1.813692 1.767530 0.000000 20 C 2.533110 2.671098 3.006456 3.413533 0.000000 21 H 2.705388 2.589391 2.902851 3.753075 1.098444 22 H 2.837333 2.672355 3.585591 3.584572 1.107279 23 H 3.463783 3.739328 3.828344 4.264316 1.088545 24 H 2.656363 3.718758 2.795868 2.520034 3.438601 25 H 3.411877 4.263838 3.629568 3.728039 2.699119 21 22 23 24 25 21 H 0.000000 22 H 1.734828 0.000000 23 H 1.809803 1.809560 0.000000 24 H 4.100500 4.061171 3.666993 0.000000 25 H 3.518792 3.447618 2.391139 1.803822 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007861 -0.001100 -0.667514 2 6 0 0.054508 0.321778 0.555917 3 6 0 -1.438313 0.393786 0.168647 4 6 0 -1.750843 1.382858 -0.950926 5 1 0 -2.826877 1.403749 -1.140356 6 1 0 -1.432487 2.388398 -0.640530 7 1 0 -1.245273 1.126360 -1.884818 8 6 0 -2.256659 0.693137 1.422375 9 1 0 -3.325480 0.665488 1.192600 10 1 0 -2.048989 -0.023028 2.222507 11 1 0 -2.002821 1.697047 1.773904 12 17 0 -1.949391 -1.316875 -0.423874 13 1 0 0.175682 -0.433720 1.336112 14 1 0 0.319834 1.293771 0.980414 15 6 0 2.367668 -0.075012 -0.119204 16 6 0 3.228989 1.110584 -0.142325 17 1 0 4.040660 1.077728 0.586264 18 1 0 3.687345 1.071802 -1.150046 19 1 0 2.660181 2.041755 -0.087837 20 6 0 2.865130 -1.318339 0.477826 21 1 0 3.918252 -1.481482 0.211559 22 1 0 2.896299 -1.128532 1.568270 23 1 0 2.253177 -2.189547 0.251020 24 1 0 0.917847 0.792994 -1.412767 25 1 0 0.682249 -0.962068 -1.069218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1342252 0.6865539 0.6197177 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.1771805773 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.85D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998738 0.049614 -0.006527 -0.004229 Ang= 5.76 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= 8772300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1403 528. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 811. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1374 1347. Error on total polarization charges = 0.00867 SCF Done: E(RB3LYP) = -774.494355242 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.002829866 -0.000174597 0.005130844 2 6 0.002938347 -0.000120334 -0.001246860 3 6 0.000121194 0.002437805 -0.002287615 4 6 -0.001097788 0.000172409 0.000121297 5 1 0.000283384 -0.000578647 -0.000027362 6 1 0.000883402 0.001723326 -0.000561529 7 1 0.000213326 -0.000365259 -0.000199969 8 6 0.000822018 0.001638148 0.000635464 9 1 -0.000361572 -0.000333019 0.000223430 10 1 0.000113253 -0.000198445 -0.000048175 11 1 -0.000583201 -0.001197271 0.001435092 12 17 -0.000780269 -0.002732280 0.000590443 13 1 -0.000532204 -0.000197393 -0.000867120 14 1 -0.001169290 -0.000921402 -0.000121728 15 6 0.002712482 0.000760752 -0.001286927 16 6 0.000249499 0.002351760 0.000753494 17 1 -0.000265553 0.000270648 -0.000134329 18 1 0.000100137 -0.001705781 -0.000147992 19 1 0.000634485 -0.001118940 -0.001162065 20 6 -0.001150956 -0.003530842 -0.000027166 21 1 0.000760216 -0.000286778 -0.000043921 22 1 0.001122900 0.002600873 -0.000353497 23 1 -0.001022139 0.001045697 0.001573318 24 1 -0.001151741 -0.000275405 0.000455402 25 1 -0.000010063 0.000734975 -0.002402530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130844 RMS 0.001358334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876030 RMS 0.000880070 Search for a local minimum. Step number 29 out of a maximum of 133 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 28 29 DE= 6.21D-04 DEPred=-3.15D-04 R=-1.97D+00 Trust test=-1.97D+00 RLast= 7.90D-01 DXMaxT set to 7.48D-02 ITU= -1 1 -1 -1 -1 -1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00034 0.00177 0.00233 0.00257 0.00328 Eigenvalues --- 0.00331 0.00486 0.01877 0.03321 0.03732 Eigenvalues --- 0.03907 0.04738 0.04861 0.05380 0.05426 Eigenvalues --- 0.05544 0.05715 0.05731 0.05782 0.06497 Eigenvalues --- 0.07292 0.07534 0.07884 0.08103 0.08593 Eigenvalues --- 0.12123 0.12394 0.13848 0.14618 0.15382 Eigenvalues --- 0.15672 0.15820 0.15991 0.16010 0.16022 Eigenvalues --- 0.16049 0.16123 0.16198 0.16861 0.17924 Eigenvalues --- 0.18821 0.19532 0.20133 0.23709 0.25085 Eigenvalues --- 0.25670 0.27929 0.28506 0.28859 0.29791 Eigenvalues --- 0.30975 0.33405 0.34051 0.34348 0.34454 Eigenvalues --- 0.34579 0.34751 0.34783 0.34792 0.34805 Eigenvalues --- 0.34814 0.34816 0.34825 0.34887 0.35069 Eigenvalues --- 0.35321 0.35645 0.36649 0.39996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 RFO step: Lambda=-1.11135742D-03. DidBck=T Rises=T En-DIIS coefs: 0.34885 0.65115 Iteration 1 RMS(Cart)= 0.11767519 RMS(Int)= 0.00432396 Iteration 2 RMS(Cart)= 0.00826192 RMS(Int)= 0.00008324 Iteration 3 RMS(Cart)= 0.00003386 RMS(Int)= 0.00008103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99384 -0.00235 -0.02077 0.00000 -0.02077 2.97306 R2 2.77422 -0.00277 -0.00253 0.00000 -0.00253 2.77169 R3 2.06499 -0.00053 -0.00250 0.00000 -0.00250 2.06248 R4 2.06218 0.00117 0.01105 0.00000 0.01105 2.07323 R5 2.91758 -0.00037 -0.00446 0.00000 -0.00446 2.91312 R6 2.06505 -0.00022 -0.00006 0.00000 -0.00006 2.06499 R7 2.06609 0.00126 0.00278 0.00000 0.00278 2.06887 R8 2.88416 -0.00023 0.00018 0.00000 0.00018 2.88434 R9 2.88524 0.00223 0.00458 0.00000 0.00458 2.88982 R10 3.55482 -0.00287 -0.01252 0.00000 -0.01252 3.54230 R11 2.06506 0.00021 0.00058 0.00000 0.00058 2.06563 R12 2.07767 -0.00201 -0.00444 0.00000 -0.00444 2.07323 R13 2.06452 0.00020 0.00043 0.00000 0.00043 2.06495 R14 2.06659 -0.00026 -0.00053 0.00000 -0.00053 2.06605 R15 2.06684 -0.00024 -0.00029 0.00000 -0.00029 2.06654 R16 2.06650 0.00164 0.00362 0.00000 0.00362 2.07013 R17 2.76962 0.00001 -0.00287 0.00000 -0.00287 2.76676 R18 2.77074 0.00004 0.00025 0.00000 0.00025 2.77099 R19 2.06208 0.00027 -0.00038 0.00000 -0.00038 2.06170 R20 2.09333 0.00032 0.00101 0.00000 0.00101 2.09434 R21 2.06455 0.00060 0.00326 0.00000 0.00326 2.06782 R22 2.07576 -0.00045 -0.00056 0.00000 -0.00056 2.07520 R23 2.09245 -0.00114 -0.00345 0.00000 -0.00345 2.08900 R24 2.05705 0.00038 0.00160 0.00000 0.00160 2.05866 A1 1.85378 0.00240 0.04549 0.00000 0.04555 1.89933 A2 1.90603 -0.00101 0.00957 0.00000 0.00966 1.91569 A3 1.85895 0.00108 0.00857 0.00000 0.00826 1.86721 A4 1.94724 -0.00104 -0.00880 0.00000 -0.00831 1.93893 A5 1.94930 -0.00154 -0.03946 0.00000 -0.03924 1.91006 A6 1.94368 0.00032 -0.01299 0.00000 -0.01270 1.93098 A7 1.97975 -0.00026 0.00308 0.00000 0.00308 1.98283 A8 1.92167 -0.00047 0.00028 0.00000 0.00030 1.92196 A9 1.91238 -0.00038 -0.01038 0.00000 -0.01038 1.90200 A10 1.89499 0.00063 0.00372 0.00000 0.00372 1.89871 A11 1.86562 0.00064 0.00806 0.00000 0.00805 1.87368 A12 1.88654 -0.00012 -0.00502 0.00000 -0.00500 1.88154 A13 1.99569 -0.00062 -0.00276 0.00000 -0.00275 1.99294 A14 1.89802 0.00013 0.00363 0.00000 0.00363 1.90165 A15 1.87475 0.00047 0.00022 0.00000 0.00022 1.87497 A16 1.94501 0.00077 0.00300 0.00000 0.00300 1.94801 A17 1.87825 -0.00042 -0.00390 0.00000 -0.00390 1.87435 A18 1.86640 -0.00032 -0.00031 0.00000 -0.00031 1.86610 A19 1.91897 0.00071 0.00440 0.00000 0.00440 1.92338 A20 1.90319 0.00005 0.00074 0.00000 0.00074 1.90393 A21 1.96075 0.00043 0.00059 0.00000 0.00060 1.96135 A22 1.89291 -0.00041 -0.00260 0.00000 -0.00260 1.89031 A23 1.88808 -0.00043 -0.00024 0.00000 -0.00023 1.88784 A24 1.89870 -0.00039 -0.00314 0.00000 -0.00314 1.89557 A25 1.92448 0.00031 0.00237 0.00000 0.00237 1.92686 A26 1.95042 -0.00026 -0.00289 0.00000 -0.00289 1.94753 A27 1.89604 0.00148 0.00678 0.00000 0.00678 1.90282 A28 1.89941 -0.00012 -0.00024 0.00000 -0.00024 1.89917 A29 1.89401 -0.00083 -0.00294 0.00000 -0.00293 1.89108 A30 1.89851 -0.00062 -0.00321 0.00000 -0.00321 1.89530 A31 2.09178 -0.00061 -0.00038 0.00000 -0.00036 2.09142 A32 2.10487 0.00073 0.00026 0.00000 0.00028 2.10515 A33 2.08633 -0.00012 0.00026 0.00000 0.00028 2.08661 A34 1.98476 -0.00054 0.00400 0.00000 0.00403 1.98879 A35 1.80205 0.00179 0.01588 0.00000 0.01590 1.81795 A36 1.96353 0.00096 -0.00610 0.00000 -0.00611 1.95742 A37 1.87399 -0.00044 0.00517 0.00000 0.00523 1.87922 A38 1.96019 0.00008 0.00195 0.00000 0.00195 1.96214 A39 1.86569 -0.00192 -0.02131 0.00000 -0.02132 1.84437 A40 1.93106 -0.00112 -0.00617 0.00000 -0.00617 1.92489 A41 1.83920 0.00262 0.01724 0.00000 0.01725 1.85645 A42 1.98570 0.00145 0.00614 0.00000 0.00614 1.99184 A43 1.81027 0.00002 0.00650 0.00000 0.00650 1.81677 A44 1.94938 -0.00013 -0.00264 0.00000 -0.00264 1.94674 A45 1.93714 -0.00288 -0.02043 0.00000 -0.02042 1.91672 D1 -3.11026 -0.00002 0.06655 0.00000 0.06652 -3.04374 D2 -0.98284 0.00026 0.07378 0.00000 0.07375 -0.90909 D3 1.08983 -0.00040 0.06159 0.00000 0.06155 1.15137 D4 1.07075 0.00039 0.04334 0.00000 0.04345 1.11421 D5 -3.08501 0.00067 0.05057 0.00000 0.05068 -3.03433 D6 -1.01234 0.00001 0.03838 0.00000 0.03848 -0.97386 D7 -1.03015 -0.00006 0.04854 0.00000 0.04847 -0.98168 D8 1.09727 0.00022 0.05577 0.00000 0.05570 1.15297 D9 -3.11325 -0.00044 0.04358 0.00000 0.04350 -3.06975 D10 -1.64529 0.00035 -0.19661 0.00000 -0.19648 -1.84177 D11 1.47434 0.00038 -0.18009 0.00000 -0.17996 1.29438 D12 0.43000 0.00002 -0.16089 0.00000 -0.16073 0.26927 D13 -2.73355 0.00005 -0.14437 0.00000 -0.14421 -2.87776 D14 2.61801 -0.00154 -0.21113 0.00000 -0.21142 2.40659 D15 -0.54554 -0.00151 -0.19461 0.00000 -0.19490 -0.74044 D16 -0.96632 0.00046 0.02201 0.00000 0.02201 -0.94432 D17 3.13068 -0.00020 0.01719 0.00000 0.01719 -3.13531 D18 1.11662 -0.00013 0.01558 0.00000 0.01558 1.13220 D19 -3.10854 0.00077 0.01677 0.00000 0.01677 -3.09177 D20 0.98846 0.00012 0.01195 0.00000 0.01195 1.00041 D21 -1.02561 0.00018 0.01035 0.00000 0.01035 -1.01526 D22 1.14333 0.00026 0.01646 0.00000 0.01646 1.15979 D23 -1.04285 -0.00040 0.01164 0.00000 0.01164 -1.03121 D24 -3.05691 -0.00033 0.01004 0.00000 0.01004 -3.04688 D25 -3.10423 0.00003 0.01237 0.00000 0.01237 -3.09187 D26 -1.03098 -0.00002 0.01227 0.00000 0.01226 -1.01872 D27 1.07528 -0.00020 0.00921 0.00000 0.00921 1.08449 D28 -0.94302 0.00034 0.01753 0.00000 0.01753 -0.92549 D29 1.13023 0.00029 0.01743 0.00000 0.01743 1.14765 D30 -3.04670 0.00012 0.01437 0.00000 0.01437 -3.03233 D31 1.09799 0.00012 0.01647 0.00000 0.01647 1.11446 D32 -3.11195 0.00007 0.01637 0.00000 0.01637 -3.09558 D33 -1.00569 -0.00011 0.01331 0.00000 0.01331 -0.99238 D34 -3.05775 -0.00019 -0.01020 0.00000 -0.01021 -3.06796 D35 -0.94280 -0.00031 -0.01082 0.00000 -0.01082 -0.95362 D36 1.15191 -0.00027 -0.01218 0.00000 -0.01218 1.13974 D37 1.00990 -0.00004 -0.01153 0.00000 -0.01153 0.99837 D38 3.12486 -0.00015 -0.01215 0.00000 -0.01215 3.11271 D39 -1.06362 -0.00011 -0.01351 0.00000 -0.01350 -1.07713 D40 -1.03829 0.00025 -0.00828 0.00000 -0.00828 -1.04658 D41 1.07666 0.00013 -0.00890 0.00000 -0.00890 1.06776 D42 -3.11182 0.00017 -0.01026 0.00000 -0.01025 -3.12207 D43 2.76928 0.00002 0.05800 0.00000 0.05802 2.82731 D44 -1.48919 0.00031 0.07610 0.00000 0.07607 -1.41312 D45 0.51586 -0.00049 0.05722 0.00000 0.05722 0.57309 D46 -0.35058 -0.00002 0.04166 0.00000 0.04168 -0.30890 D47 1.67413 0.00028 0.05976 0.00000 0.05972 1.73386 D48 -2.60400 -0.00053 0.04088 0.00000 0.04088 -2.56312 D49 2.46005 -0.00037 -0.04349 0.00000 -0.04349 2.41656 D50 -1.87712 0.00050 -0.02985 0.00000 -0.02985 -1.90697 D51 0.24886 -0.00041 -0.03967 0.00000 -0.03967 0.20919 D52 -0.70344 -0.00035 -0.02702 0.00000 -0.02702 -0.73046 D53 1.24259 0.00052 -0.01339 0.00000 -0.01338 1.22920 D54 -2.91462 -0.00039 -0.02320 0.00000 -0.02321 -2.93783 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.510707 0.001800 NO RMS Displacement 0.117283 0.001200 NO Predicted change in Energy=-6.621570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060938 -0.079129 -0.082594 2 6 0 -0.008911 -0.099295 1.489694 3 6 0 1.422252 -0.052982 2.060673 4 6 0 2.347399 -1.139059 1.518253 5 1 0 3.325870 -1.077448 2.001609 6 1 0 1.914771 -2.122556 1.740085 7 1 0 2.495123 -1.058617 0.438554 8 6 0 1.349162 -0.086350 3.587790 9 1 0 2.347869 0.020769 4.019566 10 1 0 0.709187 0.710207 3.977428 11 1 0 0.938107 -1.051080 3.904604 12 17 0 2.162784 1.602332 1.585999 13 1 0 -0.577069 0.741348 1.895410 14 1 0 -0.474309 -1.022623 1.849487 15 6 0 -1.461609 0.009411 -0.508658 16 6 0 -2.131479 -1.170538 -1.058749 17 1 0 -3.220418 -1.103551 -1.055114 18 1 0 -1.799906 -1.202423 -2.115782 19 1 0 -1.768913 -2.098911 -0.607048 20 6 0 -2.202245 1.268702 -0.382933 21 1 0 -2.817510 1.439426 -1.276373 22 1 0 -2.939524 1.116966 0.426646 23 1 0 -1.577522 2.131987 -0.156574 24 1 0 0.414128 -0.978187 -0.479086 25 1 0 0.477618 0.819037 -0.409554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573278 0.000000 3 C 2.606555 1.541554 0.000000 4 C 3.079975 2.575679 1.526329 0.000000 5 H 4.100123 3.512777 2.162586 1.093085 0.000000 6 H 3.376563 2.803004 2.151392 1.097106 1.775344 7 H 2.786474 2.880170 2.189435 1.092723 1.770208 8 C 3.931940 2.499308 1.529229 2.527381 2.721326 9 H 4.758157 3.459637 2.167826 2.757131 2.496941 10 H 4.207128 2.712892 2.182858 3.485838 3.734515 11 H 4.223805 2.763065 2.151901 2.772817 3.053440 12 Cl 3.249070 2.760629 1.874505 2.748436 2.950715 13 H 2.202743 1.092744 2.157674 3.497240 4.307229 14 H 2.189519 1.094797 2.140502 2.843467 3.803617 15 C 1.466714 2.472965 3.862902 4.464963 5.513860 16 C 2.535980 3.485314 4.858882 5.167425 6.257564 17 H 3.460859 4.218809 5.689130 6.133845 7.224826 18 H 2.901663 4.174207 5.398731 5.514559 6.575873 19 H 2.696618 3.390044 4.635310 4.730988 5.814232 20 C 2.547950 3.192000 4.566732 5.487357 6.461464 21 H 3.365977 4.231668 5.598101 6.413641 7.404115 22 H 3.158517 3.346320 4.802490 5.850881 6.822838 23 H 2.682263 3.185806 4.323068 5.376783 6.245116 24 H 1.091420 2.197159 2.884909 2.784382 3.826479 25 H 1.097108 2.164991 2.784739 3.323651 4.186036 6 7 8 9 10 6 H 0.000000 7 H 1.778414 0.000000 8 C 2.807144 3.489443 0.000000 9 H 3.158710 3.743048 1.093307 0.000000 10 H 3.805743 4.340730 1.093568 1.778308 0.000000 11 H 2.605201 3.799718 1.095464 1.774685 1.777593 12 Cl 3.736314 2.916801 2.742407 2.908238 2.937306 13 H 3.799386 3.847163 2.694364 3.685992 2.447493 14 H 2.632398 3.287788 2.687629 3.709798 2.988561 15 C 4.582801 4.206379 4.968953 5.917522 5.032737 16 C 5.011182 4.864143 5.905984 6.875541 6.080268 17 H 5.934785 5.907662 6.593354 7.617237 6.637619 18 H 5.432603 4.999259 6.610066 7.506180 6.861553 19 H 4.367965 4.511928 5.600845 6.545724 5.920266 20 C 5.740876 5.306272 5.496845 6.453130 5.272675 21 H 6.646895 6.115984 6.584013 7.532642 6.369598 22 H 5.981957 5.853947 5.462017 6.485927 5.107504 23 H 5.821903 5.207741 5.244689 6.107871 4.933606 24 H 2.913114 2.275758 4.267217 4.997514 4.774752 25 H 3.916545 2.883608 4.190235 4.873621 4.394437 11 12 13 14 15 11 H 0.000000 12 Cl 3.730464 0.000000 13 H 3.089565 2.888568 0.000000 14 H 2.493839 3.730158 1.767558 0.000000 15 C 5.134214 4.478975 2.664148 2.756937 0.000000 16 C 5.837079 5.755363 3.846889 3.350511 1.464105 17 H 6.472625 6.578461 4.369958 3.998046 2.151907 18 H 6.615487 6.105141 4.622038 4.184841 2.041037 19 H 5.364784 5.828113 3.968609 2.978080 2.132871 20 C 5.798808 4.800155 2.847832 3.635882 1.466343 21 H 6.866571 5.746568 3.945516 4.617713 2.114898 22 H 5.642042 5.254830 2.807054 3.560844 2.070195 23 H 5.740511 4.160167 2.673093 3.897811 2.154699 24 H 4.415496 3.739179 3.094754 2.492699 2.120050 25 H 4.724547 2.726824 2.535993 3.066128 2.103786 16 17 18 19 20 16 C 0.000000 17 H 1.091003 0.000000 18 H 1.108276 1.775569 0.000000 19 H 1.094241 1.816142 1.755257 0.000000 20 C 2.532119 2.667599 3.044848 3.402767 0.000000 21 H 2.707380 2.584187 2.952878 3.750650 1.098149 22 H 2.844646 2.684252 3.625222 3.575014 1.105451 23 H 3.468063 3.738340 3.873788 4.259114 1.089394 24 H 2.617847 3.682044 2.762427 2.457247 3.450096 25 H 3.344735 4.217649 3.490649 3.687862 2.717458 21 22 23 24 25 21 H 0.000000 22 H 1.737568 0.000000 23 H 1.808635 1.795958 0.000000 24 H 4.113878 4.056723 3.707272 0.000000 25 H 3.463253 3.530560 2.451823 1.799688 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012975 0.134548 -0.610942 2 6 0 0.029959 0.303090 0.605806 3 6 0 -1.453825 0.379280 0.194746 4 6 0 -1.760297 1.453791 -0.845053 5 1 0 -2.833383 1.484731 -1.050878 6 1 0 -1.456704 2.431547 -0.450762 7 1 0 -1.237269 1.280699 -1.788728 8 6 0 -2.309106 0.550706 1.450791 9 1 0 -3.371618 0.532579 1.193767 10 1 0 -2.110039 -0.236262 2.183555 11 1 0 -2.081427 1.519660 1.908318 12 17 0 -1.913833 -1.275179 -0.556869 13 1 0 0.158161 -0.522755 1.309819 14 1 0 0.271087 1.232232 1.132241 15 6 0 2.372804 -0.060826 -0.097187 16 6 0 3.346695 1.029160 -0.181277 17 1 0 4.203082 0.910195 0.484106 18 1 0 3.720728 0.978777 -1.223312 19 1 0 2.875517 2.011909 -0.083494 20 6 0 2.766405 -1.337357 0.507551 21 1 0 3.775123 -1.619856 0.177985 22 1 0 2.880502 -1.146965 1.590489 23 1 0 2.052636 -2.144659 0.347627 24 1 0 0.958706 1.014839 -1.253858 25 1 0 0.696415 -0.762982 -1.156724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1511011 0.6801297 0.6206423 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.2253274952 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.84D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999476 -0.031937 0.004161 0.003135 Ang= -3.71 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= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1333 469. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 265. Iteration 1 A^-1*A deviation from orthogonality is 4.85D-15 for 1203 1174. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.494988040 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000037362 0.000266114 0.000291230 2 6 0.000416298 0.000027536 -0.000156733 3 6 0.000231325 0.000875816 -0.000848178 4 6 -0.000289376 0.000029754 -0.000005596 5 1 0.000078948 -0.000167628 -0.000026591 6 1 0.000159084 0.000294088 -0.000105506 7 1 0.000049747 -0.000081179 -0.000049415 8 6 0.000170437 0.000483965 0.000251269 9 1 -0.000094187 -0.000101287 0.000084093 10 1 0.000026016 -0.000039360 -0.000006546 11 1 -0.000132241 -0.000287026 0.000398926 12 17 -0.000260518 -0.000904174 0.000285606 13 1 -0.000265875 -0.000002327 -0.000381315 14 1 -0.000273064 -0.000294866 0.000017735 15 6 0.000172526 0.000249098 -0.000146942 16 6 -0.000177232 0.000716683 0.000441158 17 1 -0.000106363 0.000169220 -0.000144544 18 1 -0.000014408 -0.000513159 0.000053929 19 1 0.000338358 -0.000278728 -0.000400712 20 6 -0.000081955 -0.001211275 0.000096276 21 1 0.000203646 -0.000179874 -0.000148186 22 1 0.000276155 0.000661251 0.000029017 23 1 -0.000083250 0.000223077 0.000422736 24 1 -0.000115854 0.000000097 0.000126030 25 1 -0.000190854 0.000064185 -0.000077741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211275 RMS 0.000327541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970656 RMS 0.000236731 Search for a local minimum. Step number 30 out of a maximum of 133 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 24 25 27 26 28 29 30 DE= -6.33D-04 DEPred=-6.62D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 1.2585D-01 1.5425D+00 Trust test= 9.56D-01 RLast= 5.14D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00041 0.00182 0.00234 0.00257 0.00318 Eigenvalues --- 0.00329 0.00488 0.01832 0.03279 0.03487 Eigenvalues --- 0.03786 0.04834 0.04859 0.05364 0.05449 Eigenvalues --- 0.05602 0.05668 0.05700 0.05758 0.06521 Eigenvalues --- 0.07309 0.07588 0.07861 0.08269 0.08689 Eigenvalues --- 0.12158 0.12754 0.13764 0.14681 0.15375 Eigenvalues --- 0.15653 0.15837 0.15989 0.16010 0.16022 Eigenvalues --- 0.16053 0.16122 0.16198 0.16855 0.17817 Eigenvalues --- 0.18850 0.19570 0.20248 0.23678 0.24994 Eigenvalues --- 0.25911 0.27900 0.28479 0.28746 0.29656 Eigenvalues --- 0.31355 0.33353 0.34053 0.34333 0.34464 Eigenvalues --- 0.34582 0.34752 0.34777 0.34793 0.34806 Eigenvalues --- 0.34814 0.34816 0.34825 0.34886 0.35078 Eigenvalues --- 0.35330 0.35666 0.36702 0.40083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 RFO step: Lambda=-6.93591223D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72977 -0.00253 0.27276 Iteration 1 RMS(Cart)= 0.02160664 RMS(Int)= 0.00017732 Iteration 2 RMS(Cart)= 0.00023995 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97306 -0.00058 -0.00309 -0.00068 -0.00377 2.96929 R2 2.77169 -0.00055 -0.00038 -0.00015 -0.00053 2.77116 R3 2.06248 -0.00010 -0.00037 -0.00007 -0.00044 2.06204 R4 2.07323 -0.00002 0.00164 -0.00030 0.00134 2.07458 R5 2.91312 -0.00004 -0.00066 0.00027 -0.00040 2.91272 R6 2.06499 -0.00001 -0.00001 0.00004 0.00003 2.06501 R7 2.06887 0.00037 0.00041 0.00058 0.00100 2.06986 R8 2.88434 0.00001 0.00003 0.00026 0.00028 2.88463 R9 2.88982 0.00072 0.00068 0.00190 0.00258 2.89240 R10 3.54230 -0.00097 -0.00186 -0.00503 -0.00689 3.53541 R11 2.06563 0.00005 0.00009 0.00007 0.00016 2.06579 R12 2.07323 -0.00035 -0.00066 -0.00013 -0.00079 2.07244 R13 2.06495 0.00006 0.00006 0.00012 0.00018 2.06513 R14 2.06605 -0.00006 -0.00008 -0.00007 -0.00015 2.06590 R15 2.06654 -0.00005 -0.00004 -0.00009 -0.00013 2.06641 R16 2.07013 0.00042 0.00054 0.00054 0.00108 2.07121 R17 2.76676 -0.00007 -0.00043 -0.00001 -0.00044 2.76632 R18 2.77099 -0.00056 0.00004 -0.00153 -0.00149 2.76949 R19 2.06170 0.00012 -0.00006 0.00025 0.00020 2.06189 R20 2.09434 -0.00004 0.00015 -0.00009 0.00006 2.09440 R21 2.06782 0.00019 0.00048 0.00029 0.00078 2.06860 R22 2.07520 -0.00002 -0.00008 0.00046 0.00037 2.07557 R23 2.08900 -0.00024 -0.00051 -0.00081 -0.00133 2.08767 R24 2.05866 0.00021 0.00024 0.00063 0.00087 2.05953 A1 1.89933 -0.00041 0.00675 -0.00259 0.00416 1.90350 A2 1.91569 0.00008 0.00140 0.00030 0.00170 1.91739 A3 1.86721 0.00019 0.00136 -0.00106 0.00026 1.86747 A4 1.93893 0.00013 -0.00144 0.00200 0.00061 1.93954 A5 1.91006 -0.00002 -0.00593 -0.00077 -0.00666 1.90340 A6 1.93098 0.00002 -0.00201 0.00192 -0.00005 1.93092 A7 1.98283 -0.00006 0.00046 0.00011 0.00056 1.98340 A8 1.92196 -0.00034 0.00004 -0.00222 -0.00219 1.91978 A9 1.90200 0.00001 -0.00155 -0.00084 -0.00238 1.89962 A10 1.89871 0.00036 0.00055 0.00273 0.00328 1.90199 A11 1.87368 0.00006 0.00120 0.00026 0.00146 1.87513 A12 1.88154 -0.00001 -0.00075 0.00003 -0.00073 1.88081 A13 1.99294 -0.00031 -0.00041 -0.00227 -0.00268 1.99026 A14 1.90165 0.00006 0.00054 0.00003 0.00057 1.90222 A15 1.87497 0.00019 0.00003 0.00194 0.00197 1.87694 A16 1.94801 0.00028 0.00045 0.00053 0.00098 1.94898 A17 1.87435 -0.00006 -0.00058 0.00028 -0.00030 1.87405 A18 1.86610 -0.00016 -0.00005 -0.00033 -0.00038 1.86572 A19 1.92338 0.00023 0.00065 0.00115 0.00181 1.92518 A20 1.90393 -0.00000 0.00011 0.00018 0.00029 1.90422 A21 1.96135 0.00008 0.00009 0.00005 0.00014 1.96149 A22 1.89031 -0.00012 -0.00039 -0.00053 -0.00092 1.88939 A23 1.88784 -0.00012 -0.00004 -0.00047 -0.00051 1.88733 A24 1.89557 -0.00008 -0.00047 -0.00043 -0.00090 1.89467 A25 1.92686 0.00010 0.00035 0.00056 0.00092 1.92777 A26 1.94753 -0.00007 -0.00043 -0.00057 -0.00099 1.94653 A27 1.90282 0.00039 0.00101 0.00169 0.00269 1.90551 A28 1.89917 -0.00004 -0.00004 -0.00028 -0.00031 1.89886 A29 1.89108 -0.00024 -0.00044 -0.00094 -0.00138 1.88970 A30 1.89530 -0.00016 -0.00048 -0.00051 -0.00098 1.89432 A31 2.09142 0.00033 -0.00006 0.00237 0.00231 2.09373 A32 2.10515 -0.00034 0.00003 -0.00104 -0.00100 2.10414 A33 2.08661 0.00001 0.00003 -0.00133 -0.00130 2.08531 A34 1.98879 -0.00015 0.00059 -0.00064 -0.00005 1.98874 A35 1.81795 0.00052 0.00235 0.00193 0.00429 1.82224 A36 1.95742 0.00020 -0.00091 0.00143 0.00053 1.95794 A37 1.87922 -0.00016 0.00075 -0.00083 -0.00007 1.87915 A38 1.96214 0.00015 0.00029 0.00178 0.00207 1.96421 A39 1.84437 -0.00060 -0.00316 -0.00413 -0.00730 1.83707 A40 1.92489 -0.00047 -0.00092 -0.00379 -0.00471 1.92019 A41 1.85645 0.00075 0.00256 0.00549 0.00805 1.86450 A42 1.99184 0.00018 0.00091 0.00050 0.00140 1.99325 A43 1.81677 0.00008 0.00097 0.00083 0.00181 1.81857 A44 1.94674 0.00013 -0.00039 -0.00037 -0.00076 1.94598 A45 1.91672 -0.00065 -0.00304 -0.00235 -0.00539 1.91133 D1 -3.04374 -0.00003 0.00990 -0.00462 0.00528 -3.03846 D2 -0.90909 0.00014 0.01098 -0.00266 0.00831 -0.90078 D3 1.15137 -0.00006 0.00917 -0.00443 0.00474 1.15611 D4 1.11421 0.00002 0.00641 -0.00562 0.00080 1.11501 D5 -3.03433 0.00019 0.00749 -0.00367 0.00383 -3.03049 D6 -0.97386 -0.00002 0.00568 -0.00543 0.00026 -0.97360 D7 -0.98168 -0.00017 0.00724 -0.00747 -0.00024 -0.98193 D8 1.15297 0.00000 0.00831 -0.00551 0.00278 1.15575 D9 -3.06975 -0.00020 0.00650 -0.00728 -0.00079 -3.07054 D10 -1.84177 -0.00001 -0.02927 -0.00021 -0.02946 -1.87123 D11 1.29438 -0.00004 -0.02681 0.00015 -0.02664 1.26774 D12 0.26927 -0.00009 -0.02396 -0.00028 -0.02422 0.24505 D13 -2.87776 -0.00012 -0.02151 0.00009 -0.02140 -2.89916 D14 2.40659 0.00001 -0.03131 0.00295 -0.02840 2.37819 D15 -0.74044 -0.00002 -0.02885 0.00331 -0.02558 -0.76602 D16 -0.94432 0.00001 0.00327 -0.00878 -0.00550 -0.94982 D17 -3.13531 -0.00018 0.00256 -0.00782 -0.00527 -3.14058 D18 1.13220 -0.00012 0.00232 -0.00848 -0.00616 1.12604 D19 -3.09177 0.00022 0.00249 -0.00800 -0.00551 -3.09728 D20 1.00041 0.00004 0.00178 -0.00705 -0.00527 0.99514 D21 -1.01526 0.00009 0.00154 -0.00770 -0.00616 -1.02142 D22 1.15979 0.00002 0.00245 -0.00958 -0.00714 1.15266 D23 -1.03121 -0.00016 0.00173 -0.00863 -0.00690 -1.03811 D24 -3.04688 -0.00011 0.00149 -0.00928 -0.00779 -3.05467 D25 -3.09187 0.00002 0.00184 0.00016 0.00199 -3.08987 D26 -1.01872 0.00001 0.00182 0.00030 0.00213 -1.01659 D27 1.08449 -0.00004 0.00137 -0.00008 0.00129 1.08578 D28 -0.92549 0.00008 0.00261 -0.00114 0.00146 -0.92403 D29 1.14765 0.00007 0.00259 -0.00100 0.00159 1.14925 D30 -3.03233 0.00003 0.00214 -0.00138 0.00076 -3.03157 D31 1.11446 0.00001 0.00245 -0.00109 0.00136 1.11582 D32 -3.09558 -0.00000 0.00243 -0.00094 0.00149 -3.09409 D33 -0.99238 -0.00005 0.00198 -0.00132 0.00066 -0.99172 D34 -3.06796 -0.00011 -0.00152 -0.01013 -0.01165 -3.07961 D35 -0.95362 -0.00014 -0.00161 -0.01048 -0.01209 -0.96570 D36 1.13974 -0.00012 -0.00181 -0.01036 -0.01217 1.12757 D37 0.99837 0.00005 -0.00171 -0.00760 -0.00932 0.98905 D38 3.11271 0.00002 -0.00181 -0.00795 -0.00975 3.10295 D39 -1.07713 0.00003 -0.00201 -0.00783 -0.00984 -1.08696 D40 -1.04658 0.00006 -0.00123 -0.00802 -0.00925 -1.05583 D41 1.06776 0.00003 -0.00132 -0.00837 -0.00969 1.05807 D42 -3.12207 0.00005 -0.00153 -0.00825 -0.00977 -3.13184 D43 2.82731 0.00004 0.00861 0.00584 0.01446 2.84177 D44 -1.41312 0.00009 0.01132 0.00573 0.01705 -1.39607 D45 0.57309 -0.00022 0.00850 0.00261 0.01112 0.58420 D46 -0.30890 0.00007 0.00619 0.00548 0.01167 -0.29724 D47 1.73386 0.00012 0.00889 0.00536 0.01425 1.74811 D48 -2.56312 -0.00020 0.00608 0.00225 0.00832 -2.55480 D49 2.41656 -0.00012 -0.00647 -0.01361 -0.02007 2.39649 D50 -1.90697 0.00014 -0.00444 -0.01157 -0.01601 -1.92298 D51 0.20919 -0.00005 -0.00590 -0.01037 -0.01626 0.19293 D52 -0.73046 -0.00015 -0.00402 -0.01324 -0.01725 -0.74771 D53 1.22920 0.00011 -0.00199 -0.01120 -0.01319 1.21601 D54 -2.93783 -0.00007 -0.00345 -0.00999 -0.01344 -2.95127 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.111194 0.001800 NO RMS Displacement 0.021597 0.001200 NO Predicted change in Energy=-2.549999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064339 -0.089376 -0.078644 2 6 0 -0.007396 -0.100314 1.491568 3 6 0 1.425036 -0.050170 2.058459 4 6 0 2.344092 -1.145231 1.523373 5 1 0 3.324785 -1.085114 2.002587 6 1 0 1.908116 -2.124558 1.754820 7 1 0 2.488853 -1.075683 0.442420 8 6 0 1.356445 -0.067039 3.587423 9 1 0 2.357423 0.031203 4.015839 10 1 0 0.728510 0.742381 3.969880 11 1 0 0.933278 -1.022405 3.918332 12 17 0 2.169237 1.594027 1.565613 13 1 0 -0.577697 0.741418 1.892026 14 1 0 -0.472503 -1.022608 1.855965 15 6 0 -1.463898 0.003380 -0.506500 16 6 0 -2.130682 -1.164691 -1.084368 17 1 0 -3.219394 -1.093178 -1.094547 18 1 0 -1.785178 -1.186635 -2.137219 19 1 0 -1.775840 -2.102481 -0.645159 20 6 0 -2.206833 1.257922 -0.358119 21 1 0 -2.802947 1.450835 -1.260227 22 1 0 -2.959323 1.092275 0.433582 23 1 0 -1.587364 2.115968 -0.097733 24 1 0 0.408622 -0.990197 -0.472998 25 1 0 0.472912 0.807702 -0.413039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571281 0.000000 3 C 2.605184 1.541344 0.000000 4 C 3.079258 2.573395 1.526480 0.000000 5 H 4.099900 3.512037 2.164088 1.093169 0.000000 6 H 3.375520 2.799295 2.151429 1.096687 1.774481 7 H 2.786234 2.878075 2.189741 1.092819 1.770026 8 C 3.931815 2.500755 1.530594 2.529476 2.724435 9 H 4.758599 3.461447 2.169633 2.756186 2.497026 10 H 4.208440 2.719140 2.183304 3.486916 3.735053 11 H 4.223931 2.761214 2.155503 2.782321 3.064851 12 Cl 3.244423 2.759348 1.870860 2.745158 2.950260 13 H 2.199385 1.092759 2.159919 3.497457 4.310198 14 H 2.186374 1.095325 2.141797 2.838814 3.800632 15 C 1.466435 2.474758 3.863654 4.465477 5.514692 16 C 2.537234 3.503810 4.874695 5.179218 6.268791 17 H 3.463243 4.241545 5.709645 6.148870 7.240068 18 H 2.898792 4.184339 5.403771 5.518380 6.577235 19 H 2.702363 3.420770 4.665526 4.753178 5.836263 20 C 2.546292 3.178627 4.554276 5.479606 6.454576 21 H 3.356839 4.218239 5.580550 6.401563 7.390947 22 H 3.168534 3.354918 4.813316 5.858353 6.833214 23 H 2.680207 3.151837 4.291372 5.359082 6.227959 24 H 1.091186 2.196470 2.885312 2.784884 3.826426 25 H 1.097820 2.163958 2.784024 3.326403 4.189413 6 7 8 9 10 6 H 0.000000 7 H 1.777579 0.000000 8 C 2.810011 3.491526 0.000000 9 H 3.156167 3.743234 1.093229 0.000000 10 H 3.810158 4.341329 1.093497 1.777989 0.000000 11 H 2.616455 3.808493 1.096036 1.774200 1.777374 12 Cl 3.732540 2.913943 2.739979 2.912292 2.929418 13 H 3.796302 3.847979 2.696086 3.691872 2.454313 14 H 2.625238 3.281853 2.693717 3.712689 3.004373 15 C 4.583903 4.205838 4.971871 5.920712 5.038924 16 C 5.029336 4.866118 5.932160 6.898215 6.112064 17 H 5.956006 5.911571 6.626621 7.647298 6.678596 18 H 5.446842 4.993415 6.625316 7.516941 6.880144 19 H 4.396808 4.519375 5.645262 6.584936 5.971900 20 C 5.730488 5.304342 5.479030 6.439627 5.254864 21 H 6.638378 6.106182 6.565378 7.515428 6.350363 22 H 5.982111 5.863680 5.469604 6.498171 5.121322 23 H 5.799344 5.205185 5.197297 6.068696 4.878062 24 H 2.915207 2.274349 4.270551 4.999074 4.779468 25 H 3.918874 2.888420 4.189212 4.875377 4.390851 11 12 13 14 15 11 H 0.000000 12 Cl 3.729423 0.000000 13 H 3.082212 2.894673 0.000000 14 H 2.495913 3.729594 1.767527 0.000000 15 C 5.135935 4.474760 2.661387 2.759847 0.000000 16 C 5.868143 5.755191 3.860561 3.378653 1.463872 17 H 6.509889 6.582922 4.389068 4.031862 2.151745 18 H 6.639779 6.089370 4.627116 4.206606 2.044162 19 H 5.415841 5.840831 3.995073 3.020005 2.133350 20 C 5.774792 4.792045 2.825600 3.620896 1.465553 21 H 6.847903 5.720882 3.923227 4.610807 2.110991 22 H 5.636284 5.275924 2.814658 3.560923 2.075029 23 H 5.686106 4.141399 2.620678 3.861412 2.155310 24 H 4.422678 3.732815 3.092677 2.490281 2.120059 25 H 4.724617 2.722294 2.534067 3.064673 2.099263 16 17 18 19 20 16 C 0.000000 17 H 1.091106 0.000000 18 H 1.108309 1.775634 0.000000 19 H 1.094654 1.817826 1.750744 0.000000 20 C 2.530275 2.663696 3.052678 3.400067 0.000000 21 H 2.706261 2.583192 2.959935 3.749575 1.098347 22 H 2.843363 2.679369 3.630573 3.573622 1.104750 23 H 3.468626 3.735743 3.886620 4.257993 1.089856 24 H 2.617687 3.682313 2.760611 2.457374 3.450774 25 H 3.334624 4.208435 3.471188 3.685096 2.717857 21 22 23 24 25 21 H 0.000000 22 H 1.738393 0.000000 23 H 1.808712 1.792350 0.000000 24 H 4.110054 4.062220 3.711205 0.000000 25 H 3.444213 3.546546 2.460836 1.800048 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012577 0.148071 -0.602156 2 6 0 0.027436 0.296227 0.612946 3 6 0 -1.455575 0.374551 0.200287 4 6 0 -1.760323 1.469400 -0.818817 5 1 0 -2.832709 1.505152 -1.027932 6 1 0 -1.458535 2.439104 -0.404907 7 1 0 -1.234302 1.315960 -1.764339 8 6 0 -2.315656 0.518091 1.458213 9 1 0 -3.377383 0.512708 1.197720 10 1 0 -2.123422 -0.289425 2.170041 11 1 0 -2.085949 1.473167 1.944381 12 17 0 -1.909493 -1.261713 -0.585023 13 1 0 0.159975 -0.538684 1.305390 14 1 0 0.267236 1.218927 1.152257 15 6 0 2.372434 -0.058702 -0.093761 16 6 0 3.360751 1.016786 -0.191098 17 1 0 4.225297 0.884131 0.461188 18 1 0 3.719161 0.967943 -1.238717 19 1 0 2.905514 2.006964 -0.088275 20 6 0 2.753628 -1.335418 0.516596 21 1 0 3.749487 -1.637575 0.165411 22 1 0 2.893181 -1.144935 1.595815 23 1 0 2.022910 -2.132247 0.379114 24 1 0 0.959416 1.036863 -1.232956 25 1 0 0.699878 -0.742964 -1.162053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1560017 0.6790117 0.6214944 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.3809150073 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.006600 0.000476 0.000472 Ang= -0.76 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= 9082800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1184 215. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1423 362. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495021349 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000002823 0.000023502 -0.000242042 2 6 -0.000157076 -0.000068745 0.000036442 3 6 0.000096984 0.000205193 -0.000046552 4 6 -0.000081333 -0.000129536 0.000010570 5 1 -0.000002206 -0.000006760 0.000011402 6 1 0.000031227 0.000049465 -0.000015953 7 1 0.000009545 -0.000001506 0.000002919 8 6 -0.000051392 0.000049496 0.000021414 9 1 0.000020870 0.000009685 -0.000035914 10 1 -0.000025197 -0.000000115 -0.000034246 11 1 -0.000006603 -0.000051272 0.000010404 12 17 -0.000025991 -0.000111159 0.000076490 13 1 0.000008031 0.000053874 -0.000041775 14 1 0.000041485 0.000012788 0.000135207 15 6 0.000063402 -0.000236508 0.000127451 16 6 -0.000117431 0.000334060 -0.000136390 17 1 0.000054348 -0.000006173 0.000028533 18 1 0.000029557 -0.000127920 0.000050214 19 1 0.000088624 -0.000040092 0.000020042 20 6 0.000028684 0.000015525 0.000274234 21 1 -0.000002585 0.000015660 -0.000083891 22 1 -0.000009123 0.000044210 -0.000045481 23 1 0.000009453 -0.000058472 -0.000072300 24 1 0.000031569 0.000084667 -0.000071975 25 1 -0.000037665 -0.000059868 0.000021196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334060 RMS 0.000089110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293561 RMS 0.000059805 Search for a local minimum. Step number 31 out of a maximum of 133 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 24 25 27 26 28 29 30 31 DE= -3.33D-05 DEPred=-2.55D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 2.1166D-01 2.7811D-01 Trust test= 1.31D+00 RLast= 9.27D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00031 0.00174 0.00237 0.00260 0.00308 Eigenvalues --- 0.00359 0.00487 0.01860 0.03245 0.03599 Eigenvalues --- 0.03824 0.04840 0.04858 0.05359 0.05449 Eigenvalues --- 0.05598 0.05624 0.05690 0.05710 0.06596 Eigenvalues --- 0.07303 0.07573 0.07826 0.08267 0.08916 Eigenvalues --- 0.11945 0.12771 0.13410 0.14656 0.15450 Eigenvalues --- 0.15574 0.15840 0.15987 0.16009 0.16028 Eigenvalues --- 0.16096 0.16128 0.16208 0.16928 0.17565 Eigenvalues --- 0.18831 0.19546 0.19625 0.23702 0.25160 Eigenvalues --- 0.25860 0.28163 0.28504 0.28963 0.30013 Eigenvalues --- 0.31202 0.33317 0.34072 0.34345 0.34457 Eigenvalues --- 0.34584 0.34758 0.34780 0.34796 0.34805 Eigenvalues --- 0.34815 0.34820 0.34848 0.34887 0.35136 Eigenvalues --- 0.35404 0.35645 0.36569 0.39938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 RFO step: Lambda=-4.77294206D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00131 0.07609 -0.02267 -0.05473 Iteration 1 RMS(Cart)= 0.00513634 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96929 0.00011 0.00013 0.00048 0.00061 2.96990 R2 2.77116 -0.00018 0.00002 -0.00055 -0.00054 2.77062 R3 2.06204 -0.00003 0.00002 -0.00012 -0.00010 2.06194 R4 2.07458 -0.00007 -0.00007 -0.00031 -0.00038 2.07420 R5 2.91272 -0.00002 0.00003 -0.00004 -0.00001 2.91270 R6 2.06501 0.00002 0.00000 0.00003 0.00003 2.06505 R7 2.06986 0.00002 -0.00002 0.00013 0.00011 2.06998 R8 2.88463 0.00004 -0.00000 0.00016 0.00016 2.88479 R9 2.89240 -0.00004 -0.00003 0.00017 0.00015 2.89255 R10 3.53541 -0.00013 0.00007 -0.00140 -0.00133 3.53408 R11 2.06579 0.00000 -0.00000 0.00002 0.00002 2.06581 R12 2.07244 -0.00006 0.00003 -0.00024 -0.00022 2.07222 R13 2.06513 0.00000 -0.00000 0.00002 0.00002 2.06515 R14 2.06590 0.00001 0.00000 0.00001 0.00001 2.06592 R15 2.06641 -0.00000 0.00000 -0.00003 -0.00003 2.06638 R16 2.07121 0.00005 -0.00002 0.00020 0.00017 2.07138 R17 2.76632 -0.00014 0.00002 -0.00032 -0.00030 2.76602 R18 2.76949 0.00001 -0.00000 0.00027 0.00027 2.76976 R19 2.06189 -0.00006 0.00000 -0.00016 -0.00016 2.06173 R20 2.09440 -0.00004 -0.00001 -0.00014 -0.00014 2.09426 R21 2.06860 0.00007 -0.00002 0.00024 0.00022 2.06882 R22 2.07557 0.00007 0.00000 0.00018 0.00019 2.07576 R23 2.08767 -0.00003 0.00002 -0.00022 -0.00020 2.08747 R24 2.05953 -0.00006 -0.00001 -0.00003 -0.00004 2.05949 A1 1.90350 -0.00029 -0.00029 -0.00194 -0.00223 1.90126 A2 1.91739 0.00017 -0.00005 0.00107 0.00101 1.91841 A3 1.86747 0.00004 -0.00008 0.00007 0.00002 1.86749 A4 1.93954 0.00007 0.00010 0.00028 0.00034 1.93988 A5 1.90340 0.00008 0.00027 0.00047 0.00072 1.90412 A6 1.93092 -0.00007 0.00011 -0.00000 0.00009 1.93101 A7 1.98340 0.00007 -0.00002 0.00021 0.00019 1.98359 A8 1.91978 -0.00008 -0.00000 -0.00103 -0.00104 1.91874 A9 1.89962 0.00010 0.00007 0.00148 0.00155 1.90117 A10 1.90199 0.00001 -0.00002 -0.00005 -0.00007 1.90192 A11 1.87513 -0.00012 -0.00005 -0.00073 -0.00079 1.87435 A12 1.88081 0.00001 0.00003 0.00014 0.00017 1.88098 A13 1.99026 -0.00003 0.00002 -0.00044 -0.00042 1.98984 A14 1.90222 -0.00005 -0.00002 -0.00070 -0.00072 1.90150 A15 1.87694 0.00005 0.00000 0.00081 0.00081 1.87774 A16 1.94898 0.00005 -0.00002 0.00009 0.00007 1.94905 A17 1.87405 0.00001 0.00003 0.00040 0.00042 1.87447 A18 1.86572 -0.00003 0.00000 -0.00007 -0.00007 1.86564 A19 1.92518 -0.00001 -0.00003 0.00005 0.00002 1.92520 A20 1.90422 0.00002 -0.00000 0.00014 0.00013 1.90436 A21 1.96149 0.00000 -0.00000 0.00003 0.00002 1.96151 A22 1.88939 -0.00001 0.00002 -0.00008 -0.00006 1.88933 A23 1.88733 -0.00000 0.00000 -0.00013 -0.00013 1.88720 A24 1.89467 -0.00001 0.00002 -0.00001 0.00001 1.89468 A25 1.92777 -0.00005 -0.00001 -0.00034 -0.00036 1.92741 A26 1.94653 -0.00003 0.00002 -0.00033 -0.00031 1.94622 A27 1.90551 0.00000 -0.00004 0.00039 0.00035 1.90586 A28 1.89886 0.00005 0.00000 0.00019 0.00019 1.89904 A29 1.88970 0.00002 0.00002 0.00002 0.00004 1.88974 A30 1.89432 0.00002 0.00002 0.00009 0.00011 1.89443 A31 2.09373 0.00007 0.00001 0.00018 0.00019 2.09392 A32 2.10414 -0.00014 -0.00000 -0.00054 -0.00054 2.10360 A33 2.08531 0.00007 -0.00000 0.00036 0.00035 2.08566 A34 1.98874 0.00001 -0.00002 0.00013 0.00010 1.98884 A35 1.82224 0.00013 -0.00010 0.00141 0.00131 1.82355 A36 1.95794 -0.00010 0.00004 -0.00090 -0.00085 1.95709 A37 1.87915 0.00001 -0.00003 0.00062 0.00058 1.87974 A38 1.96421 0.00004 -0.00001 0.00006 0.00005 1.96426 A39 1.83707 -0.00008 0.00013 -0.00125 -0.00112 1.83595 A40 1.92019 -0.00004 0.00003 -0.00068 -0.00065 1.91954 A41 1.86450 0.00010 -0.00010 0.00178 0.00167 1.86617 A42 1.99325 -0.00007 -0.00004 -0.00056 -0.00060 1.99265 A43 1.81857 -0.00001 -0.00004 0.00038 0.00034 1.81892 A44 1.94598 0.00000 0.00002 -0.00055 -0.00053 1.94544 A45 1.91133 0.00002 0.00013 -0.00016 -0.00003 1.91129 D1 -3.03846 -0.00001 -0.00044 -0.00546 -0.00590 -3.04436 D2 -0.90078 -0.00000 -0.00048 -0.00616 -0.00664 -0.90742 D3 1.15611 0.00003 -0.00041 -0.00570 -0.00611 1.15000 D4 1.11501 -0.00002 -0.00028 -0.00524 -0.00553 1.10948 D5 -3.03049 -0.00001 -0.00032 -0.00594 -0.00627 -3.03676 D6 -0.97360 0.00002 -0.00025 -0.00549 -0.00574 -0.97935 D7 -0.98193 -0.00005 -0.00033 -0.00589 -0.00621 -0.98814 D8 1.15575 -0.00005 -0.00037 -0.00658 -0.00695 1.14880 D9 -3.07054 -0.00002 -0.00030 -0.00613 -0.00642 -3.07697 D10 -1.87123 -0.00006 0.00128 -0.00167 -0.00040 -1.87163 D11 1.26774 -0.00005 0.00117 -0.00199 -0.00083 1.26692 D12 0.24505 0.00001 0.00105 -0.00143 -0.00039 0.24466 D13 -2.89916 0.00001 0.00095 -0.00176 -0.00082 -2.89998 D14 2.37819 0.00002 0.00135 -0.00094 0.00043 2.37862 D15 -0.76602 0.00002 0.00124 -0.00126 -0.00000 -0.76602 D16 -0.94982 -0.00005 -0.00015 -0.00218 -0.00234 -0.95216 D17 -3.14058 -0.00005 -0.00012 -0.00142 -0.00154 3.14106 D18 1.12604 -0.00002 -0.00011 -0.00140 -0.00151 1.12453 D19 -3.09728 -0.00001 -0.00012 -0.00096 -0.00107 -3.09835 D20 0.99514 -0.00001 -0.00009 -0.00019 -0.00028 0.99487 D21 -1.02142 0.00002 -0.00008 -0.00017 -0.00025 -1.02167 D22 1.15266 0.00004 -0.00012 -0.00070 -0.00082 1.15184 D23 -1.03811 0.00004 -0.00009 0.00007 -0.00002 -1.03813 D24 -3.05467 0.00007 -0.00008 0.00009 0.00001 -3.05466 D25 -3.08987 0.00004 -0.00008 0.00340 0.00332 -3.08655 D26 -1.01659 0.00004 -0.00008 0.00341 0.00333 -1.01326 D27 1.08578 0.00004 -0.00006 0.00351 0.00345 1.08923 D28 -0.92403 -0.00001 -0.00011 0.00219 0.00207 -0.92196 D29 1.14925 -0.00002 -0.00011 0.00220 0.00209 1.15134 D30 -3.03157 -0.00001 -0.00009 0.00230 0.00221 -3.02936 D31 1.11582 -0.00002 -0.00011 0.00238 0.00228 1.11809 D32 -3.09409 -0.00002 -0.00011 0.00240 0.00229 -3.09180 D33 -0.99172 -0.00001 -0.00009 0.00250 0.00241 -0.98931 D34 -3.07961 -0.00001 0.00005 0.00269 0.00274 -3.07686 D35 -0.96570 -0.00001 0.00006 0.00247 0.00252 -0.96318 D36 1.12757 -0.00001 0.00007 0.00263 0.00269 1.13026 D37 0.98905 0.00003 0.00006 0.00372 0.00379 0.99284 D38 3.10295 0.00003 0.00007 0.00350 0.00357 3.10652 D39 -1.08696 0.00003 0.00008 0.00366 0.00374 -1.08322 D40 -1.05583 0.00001 0.00004 0.00324 0.00329 -1.05255 D41 1.05807 0.00001 0.00005 0.00302 0.00307 1.06114 D42 -3.13184 0.00002 0.00006 0.00318 0.00324 -3.12861 D43 2.84177 -0.00003 -0.00037 -0.00070 -0.00106 2.84070 D44 -1.39607 0.00007 -0.00049 0.00101 0.00053 -1.39555 D45 0.58420 -0.00000 -0.00037 -0.00008 -0.00045 0.58376 D46 -0.29724 -0.00004 -0.00026 -0.00037 -0.00064 -0.29787 D47 1.74811 0.00007 -0.00038 0.00133 0.00095 1.74906 D48 -2.55480 -0.00001 -0.00026 0.00024 -0.00002 -2.55482 D49 2.39649 -0.00004 0.00026 -0.00143 -0.00117 2.39532 D50 -1.92298 -0.00002 0.00018 -0.00039 -0.00021 -1.92319 D51 0.19293 0.00004 0.00024 0.00031 0.00056 0.19349 D52 -0.74771 -0.00003 0.00016 -0.00175 -0.00160 -0.74931 D53 1.21601 -0.00001 0.00007 -0.00071 -0.00064 1.21537 D54 -2.95127 0.00005 0.00014 -0.00001 0.00013 -2.95114 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.017812 0.001800 NO RMS Displacement 0.005137 0.001200 NO Predicted change in Energy=-1.969236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062688 -0.084672 -0.081103 2 6 0 -0.006332 -0.096529 1.489445 3 6 0 1.425900 -0.050297 2.057152 4 6 0 2.341135 -1.149655 1.524084 5 1 0 3.320798 -1.094540 2.006020 6 1 0 1.899906 -2.126910 1.753788 7 1 0 2.489340 -1.080286 0.443576 8 6 0 1.355236 -0.065564 3.586115 9 1 0 2.355830 0.032771 4.015425 10 1 0 0.727208 0.744706 3.966571 11 1 0 0.931222 -1.020382 3.917825 12 17 0 2.176471 1.590157 1.564157 13 1 0 -0.574289 0.747216 1.889044 14 1 0 -0.473811 -1.017296 1.854848 15 6 0 -1.463059 0.003702 -0.506250 16 6 0 -2.126959 -1.165712 -1.084320 17 1 0 -3.215876 -1.098360 -1.091483 18 1 0 -1.783718 -1.186679 -2.137851 19 1 0 -1.767252 -2.102522 -0.646690 20 6 0 -2.209690 1.255769 -0.354168 21 1 0 -2.807030 1.448459 -1.255634 22 1 0 -2.960806 1.088035 0.438250 23 1 0 -1.591804 2.114990 -0.093976 24 1 0 0.412889 -0.983417 -0.476898 25 1 0 0.471295 0.814448 -0.414592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571604 0.000000 3 C 2.605611 1.541336 0.000000 4 C 3.080451 2.573106 1.526566 0.000000 5 H 4.101694 3.511790 2.164185 1.093178 0.000000 6 H 3.374809 2.797511 2.151519 1.096573 1.774356 7 H 2.789154 2.879236 2.189842 1.092829 1.769959 8 C 3.931840 2.500170 1.530672 2.529668 2.723771 9 H 4.758631 3.460795 2.169448 2.757739 2.497939 10 H 4.206599 2.716967 2.183136 3.486991 3.735411 11 H 4.225498 2.762162 2.155893 2.781107 3.061138 12 Cl 3.244344 2.759551 1.870157 2.745049 2.951665 13 H 2.198921 1.092776 2.159871 3.497286 4.310157 14 H 2.187856 1.095385 2.141242 2.837401 3.798404 15 C 1.466151 2.472832 3.862645 4.463674 5.513884 16 C 2.536988 3.502068 4.871941 5.173770 6.263651 17 H 3.462806 4.238635 5.705998 6.142002 7.233439 18 H 2.899409 4.183874 5.402875 5.515936 6.575426 19 H 2.701323 3.418760 4.660323 4.743317 5.825903 20 C 2.545774 3.175281 4.553877 5.479408 6.456062 21 H 3.355805 4.215015 5.580189 6.401611 7.392935 22 H 3.169236 3.352181 4.812466 5.856352 6.832282 23 H 2.678969 3.148295 4.292127 5.361347 6.232554 24 H 1.091132 2.197458 2.884149 2.783828 3.825332 25 H 1.097620 2.164108 2.787216 3.333537 4.198007 6 7 8 9 10 6 H 0.000000 7 H 1.777501 0.000000 8 C 2.811269 3.491619 0.000000 9 H 3.160236 3.743638 1.093237 0.000000 10 H 3.810224 4.341336 1.093482 1.778102 0.000000 11 H 2.616450 3.808113 1.096127 1.774306 1.777507 12 Cl 3.732162 2.912877 2.739371 2.909697 2.930314 13 H 3.794804 3.849021 2.695130 3.690194 2.451535 14 H 2.622211 3.282669 2.692303 3.711820 3.001079 15 C 4.577861 4.206977 4.969410 5.918641 5.035126 16 C 5.019403 4.863330 5.928657 6.894865 6.107984 17 H 5.943459 5.908148 6.621303 7.642243 6.672984 18 H 5.440402 4.993406 6.623723 7.515698 6.877424 19 H 4.383028 4.511344 5.640547 6.579863 5.967514 20 C 5.724927 5.307959 5.475441 6.436851 5.249319 21 H 6.632882 6.110106 6.561955 7.512879 6.344882 22 H 5.974364 5.865639 5.465168 6.494335 5.115503 23 H 5.796550 5.210997 5.194510 6.066847 4.872735 24 H 2.914577 2.273391 4.270661 4.998863 4.778036 25 H 3.923569 2.898098 4.190636 4.877248 4.389186 11 12 13 14 15 11 H 0.000000 12 Cl 3.728982 0.000000 13 H 3.083329 2.895303 0.000000 14 H 2.495998 3.729250 1.767702 0.000000 15 C 5.133592 4.477679 2.660857 2.756053 0.000000 16 C 5.864729 5.755759 3.861473 3.375445 1.463714 17 H 6.503666 6.584675 4.389495 4.025711 2.151605 18 H 6.638506 6.090876 4.628017 4.205495 2.044981 19 H 5.411801 5.837523 3.996763 3.018012 2.132706 20 C 5.770279 4.798979 2.822262 3.613842 1.465694 21 H 6.843565 5.727703 3.919932 4.604232 2.110724 22 H 5.630341 5.283124 2.813614 3.553070 2.076319 23 H 5.682497 4.150271 2.615055 3.854743 2.155014 24 H 4.425339 3.728192 3.093104 2.494879 2.120011 25 H 4.727364 2.724848 2.530712 3.065758 2.099390 16 17 18 19 20 16 C 0.000000 17 H 1.091021 0.000000 18 H 1.108234 1.775883 0.000000 19 H 1.094770 1.817882 1.750029 0.000000 20 C 2.530521 2.664201 3.054264 3.399918 0.000000 21 H 2.706609 2.584644 2.961321 3.749856 1.098446 22 H 2.844801 2.680571 3.632650 3.575097 1.104643 23 H 3.468455 3.736074 3.887836 4.257192 1.089837 24 H 2.617827 3.682235 2.761369 2.456469 3.450643 25 H 3.334741 4.208592 3.472638 3.684247 2.717738 21 22 23 24 25 21 H 0.000000 22 H 1.738619 0.000000 23 H 1.808449 1.792224 0.000000 24 H 4.109540 4.063277 3.710195 0.000000 25 H 3.443361 3.547042 2.459793 1.799892 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012705 0.143161 -0.604328 2 6 0 0.028836 0.291158 0.612240 3 6 0 -1.454442 0.373770 0.201411 4 6 0 -1.757733 1.473730 -0.812741 5 1 0 -2.830608 1.514797 -1.018391 6 1 0 -1.450622 2.440575 -0.396365 7 1 0 -1.235415 1.321527 -1.760524 8 6 0 -2.312075 0.514497 1.461418 9 1 0 -3.374238 0.509287 1.202671 10 1 0 -2.118102 -0.294654 2.170890 11 1 0 -2.081871 1.468628 1.949408 12 17 0 -1.913552 -1.257749 -0.589064 13 1 0 0.160368 -0.546296 1.301826 14 1 0 0.270171 1.211826 1.154454 15 6 0 2.372394 -0.059492 -0.094642 16 6 0 3.358580 1.017575 -0.193741 17 1 0 4.222377 0.888749 0.460159 18 1 0 3.718308 0.968489 -1.240817 19 1 0 2.900390 2.006822 -0.093876 20 6 0 2.755027 -1.334164 0.519412 21 1 0 3.751236 -1.635795 0.168454 22 1 0 2.894074 -1.142402 1.598361 23 1 0 2.025479 -2.132158 0.382633 24 1 0 0.957638 1.030459 -1.236972 25 1 0 0.701454 -0.749530 -1.161997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1564180 0.6788045 0.6217261 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4132468308 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000916 -0.000229 0.000226 Ang= -0.11 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= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1236 259. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1711 1009. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495024328 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000049191 -0.000103371 -0.000057636 2 6 -0.000070816 0.000017659 -0.000012787 3 6 0.000051670 0.000038377 0.000008947 4 6 -0.000014796 -0.000050592 0.000019728 5 1 0.000002241 0.000005430 0.000009018 6 1 0.000004605 -0.000005716 -0.000000646 7 1 -0.000011201 0.000007126 0.000001666 8 6 -0.000002685 -0.000015430 0.000021786 9 1 0.000003423 -0.000001231 -0.000006224 10 1 -0.000006438 0.000010563 0.000001409 11 1 0.000007082 0.000008609 -0.000026333 12 17 -0.000014950 -0.000017542 0.000009718 13 1 -0.000004409 0.000015083 -0.000025980 14 1 0.000015850 0.000027556 0.000013621 15 6 -0.000023904 -0.000061305 0.000058140 16 6 -0.000058112 0.000111622 -0.000046791 17 1 0.000003763 -0.000003012 -0.000000090 18 1 0.000025797 -0.000027682 0.000032313 19 1 0.000014600 -0.000012517 0.000033095 20 6 0.000048358 0.000058946 0.000121422 21 1 -0.000003566 0.000002911 -0.000032812 22 1 -0.000009989 -0.000029946 -0.000058382 23 1 0.000003463 -0.000041859 -0.000049343 24 1 0.000053197 0.000046207 -0.000035370 25 1 0.000036010 0.000020115 0.000021532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121422 RMS 0.000036966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071197 RMS 0.000020374 Search for a local minimum. Step number 32 out of a maximum of 133 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 24 25 27 26 28 29 30 31 32 DE= -2.98D-06 DEPred=-1.97D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 3.5596D-01 7.0347D-02 Trust test= 1.51D+00 RLast= 2.34D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00035 0.00183 0.00210 0.00263 0.00298 Eigenvalues --- 0.00374 0.00495 0.01888 0.03233 0.03534 Eigenvalues --- 0.03815 0.04853 0.04937 0.05349 0.05454 Eigenvalues --- 0.05481 0.05627 0.05687 0.05711 0.06577 Eigenvalues --- 0.07253 0.07439 0.07660 0.08167 0.09002 Eigenvalues --- 0.11514 0.12667 0.13744 0.14480 0.15461 Eigenvalues --- 0.15553 0.15830 0.15999 0.16010 0.16036 Eigenvalues --- 0.16103 0.16149 0.16245 0.16981 0.17579 Eigenvalues --- 0.18647 0.19005 0.19580 0.23659 0.25106 Eigenvalues --- 0.25326 0.28059 0.28498 0.29159 0.30023 Eigenvalues --- 0.30830 0.33285 0.34073 0.34326 0.34501 Eigenvalues --- 0.34627 0.34757 0.34778 0.34798 0.34801 Eigenvalues --- 0.34819 0.34834 0.34860 0.34924 0.35126 Eigenvalues --- 0.35449 0.35697 0.36453 0.39450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 RFO step: Lambda=-2.20887323D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20606 0.09388 -0.20621 -0.00516 -0.08857 Iteration 1 RMS(Cart)= 0.00271922 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96990 -0.00001 -0.00013 0.00021 0.00008 2.96998 R2 2.77062 -0.00001 -0.00016 -0.00007 -0.00023 2.77039 R3 2.06194 -0.00000 -0.00005 -0.00004 -0.00008 2.06186 R4 2.07420 0.00003 -0.00014 0.00007 -0.00007 2.07413 R5 2.91270 0.00004 0.00007 0.00004 0.00010 2.91281 R6 2.06505 0.00000 0.00002 -0.00001 0.00001 2.06506 R7 2.06998 -0.00002 0.00020 -0.00016 0.00005 2.07002 R8 2.88479 0.00001 0.00011 -0.00000 0.00011 2.88490 R9 2.89255 -0.00001 0.00061 -0.00040 0.00021 2.89276 R10 3.53408 -0.00002 -0.00181 0.00091 -0.00090 3.53319 R11 2.06581 0.00001 0.00003 -0.00000 0.00003 2.06583 R12 2.07222 -0.00000 -0.00009 -0.00002 -0.00011 2.07211 R13 2.06515 0.00000 0.00004 -0.00005 -0.00001 2.06514 R14 2.06592 0.00000 -0.00002 0.00001 -0.00001 2.06591 R15 2.06638 0.00001 -0.00003 0.00002 -0.00001 2.06637 R16 2.07138 -0.00002 0.00021 -0.00012 0.00009 2.07147 R17 2.76602 -0.00006 -0.00007 -0.00003 -0.00011 2.76591 R18 2.76976 -0.00003 -0.00040 0.00039 -0.00001 2.76975 R19 2.06173 -0.00000 0.00004 -0.00009 -0.00004 2.06169 R20 2.09426 -0.00002 -0.00005 -0.00006 -0.00011 2.09414 R21 2.06882 0.00003 0.00014 0.00001 0.00015 2.06897 R22 2.07576 0.00003 0.00017 0.00005 0.00023 2.07599 R23 2.08747 -0.00002 -0.00029 0.00008 -0.00021 2.08726 R24 2.05949 -0.00005 0.00019 -0.00034 -0.00015 2.05934 A1 1.90126 -0.00007 -0.00113 -0.00020 -0.00133 1.89993 A2 1.91841 0.00005 0.00032 0.00024 0.00056 1.91896 A3 1.86749 -0.00002 -0.00031 -0.00019 -0.00049 1.86700 A4 1.93988 0.00004 0.00067 0.00026 0.00091 1.94079 A5 1.90412 0.00003 -0.00016 0.00038 0.00021 1.90433 A6 1.93101 -0.00003 0.00058 -0.00051 0.00006 1.93106 A7 1.98359 -0.00000 0.00008 -0.00010 -0.00003 1.98356 A8 1.91874 -0.00001 -0.00088 0.00012 -0.00076 1.91798 A9 1.90117 0.00001 0.00004 0.00053 0.00057 1.90174 A10 1.90192 0.00002 0.00081 -0.00048 0.00033 1.90224 A11 1.87435 -0.00002 -0.00007 -0.00017 -0.00023 1.87411 A12 1.88098 0.00000 0.00003 0.00011 0.00014 1.88112 A13 1.98984 -0.00000 -0.00077 0.00054 -0.00024 1.98960 A14 1.90150 0.00002 -0.00013 -0.00005 -0.00018 1.90133 A15 1.87774 -0.00001 0.00075 -0.00049 0.00026 1.87800 A16 1.94905 -0.00002 0.00018 -0.00005 0.00013 1.94918 A17 1.87447 0.00001 0.00016 -0.00010 0.00006 1.87453 A18 1.86564 0.00000 -0.00012 0.00010 -0.00001 1.86563 A19 1.92520 -0.00001 0.00036 -0.00027 0.00009 1.92529 A20 1.90436 0.00002 0.00008 0.00011 0.00020 1.90455 A21 1.96151 -0.00003 0.00002 -0.00013 -0.00010 1.96141 A22 1.88933 -0.00000 -0.00018 0.00015 -0.00003 1.88930 A23 1.88720 0.00001 -0.00017 0.00009 -0.00008 1.88712 A24 1.89468 0.00000 -0.00013 0.00006 -0.00008 1.89460 A25 1.92741 -0.00001 0.00010 -0.00024 -0.00014 1.92728 A26 1.94622 0.00001 -0.00024 0.00007 -0.00017 1.94605 A27 1.90586 -0.00004 0.00059 -0.00027 0.00032 1.90618 A28 1.89904 0.00001 -0.00004 0.00007 0.00002 1.89907 A29 1.88974 0.00001 -0.00028 0.00024 -0.00004 1.88970 A30 1.89443 0.00002 -0.00014 0.00014 0.00000 1.89443 A31 2.09392 0.00004 0.00075 -0.00035 0.00040 2.09432 A32 2.10360 -0.00003 -0.00042 0.00010 -0.00032 2.10328 A33 2.08566 -0.00001 -0.00033 0.00025 -0.00008 2.08558 A34 1.98884 0.00002 -0.00016 0.00017 0.00000 1.98884 A35 1.82355 0.00001 0.00089 -0.00004 0.00085 1.82440 A36 1.95709 -0.00004 0.00024 -0.00078 -0.00054 1.95655 A37 1.87974 0.00001 -0.00011 0.00072 0.00060 1.88034 A38 1.96426 0.00001 0.00055 -0.00056 -0.00001 1.96425 A39 1.83595 -0.00001 -0.00152 0.00068 -0.00084 1.83511 A40 1.91954 -0.00001 -0.00129 0.00039 -0.00089 1.91865 A41 1.86617 -0.00002 0.00203 -0.00136 0.00067 1.86684 A42 1.99265 -0.00002 0.00004 0.00021 0.00024 1.99289 A43 1.81892 -0.00001 0.00034 -0.00072 -0.00038 1.81853 A44 1.94544 0.00000 -0.00023 0.00013 -0.00010 1.94534 A45 1.91129 0.00005 -0.00076 0.00122 0.00046 1.91175 D1 -3.04436 0.00001 -0.00245 0.00119 -0.00126 -3.04562 D2 -0.90742 0.00002 -0.00200 0.00058 -0.00142 -0.90883 D3 1.15000 0.00002 -0.00245 0.00110 -0.00135 1.14865 D4 1.10948 -0.00003 -0.00272 0.00084 -0.00188 1.10760 D5 -3.03676 -0.00002 -0.00227 0.00023 -0.00204 -3.03880 D6 -0.97935 -0.00002 -0.00272 0.00075 -0.00197 -0.98132 D7 -0.98814 -0.00001 -0.00341 0.00143 -0.00198 -0.99011 D8 1.14880 0.00000 -0.00296 0.00082 -0.00213 1.14667 D9 -3.07697 0.00001 -0.00341 0.00134 -0.00206 -3.07903 D10 -1.87163 -0.00002 -0.00059 0.00296 0.00236 -1.86926 D11 1.26692 -0.00001 -0.00053 0.00197 0.00144 1.26835 D12 0.24466 0.00002 -0.00053 0.00329 0.00276 0.24742 D13 -2.89998 0.00002 -0.00047 0.00231 0.00183 -2.89815 D14 2.37862 0.00002 0.00047 0.00309 0.00357 2.38219 D15 -0.76602 0.00003 0.00053 0.00210 0.00264 -0.76338 D16 -0.95216 -0.00000 -0.00306 0.00344 0.00038 -0.95178 D17 3.14106 0.00001 -0.00262 0.00314 0.00052 3.14158 D18 1.12453 0.00000 -0.00282 0.00331 0.00049 1.12501 D19 -3.09835 0.00000 -0.00258 0.00371 0.00113 -3.09722 D20 0.99487 0.00002 -0.00214 0.00342 0.00127 0.99614 D21 -1.02167 0.00001 -0.00234 0.00358 0.00124 -1.02043 D22 1.15184 0.00000 -0.00300 0.00392 0.00092 1.15276 D23 -1.03813 0.00002 -0.00257 0.00363 0.00106 -1.03706 D24 -3.05466 0.00001 -0.00276 0.00379 0.00103 -3.05363 D25 -3.08655 -0.00001 0.00076 0.00064 0.00140 -3.08516 D26 -1.01326 -0.00000 0.00081 0.00073 0.00153 -1.01172 D27 1.08923 -0.00000 0.00071 0.00080 0.00151 1.09073 D28 -0.92196 -0.00000 0.00012 0.00095 0.00108 -0.92088 D29 1.15134 0.00000 0.00017 0.00104 0.00122 1.15255 D30 -3.02936 0.00000 0.00007 0.00111 0.00119 -3.02817 D31 1.11809 -0.00000 0.00018 0.00099 0.00117 1.11927 D32 -3.09180 0.00000 0.00023 0.00108 0.00131 -3.09049 D33 -0.98931 0.00000 0.00013 0.00115 0.00128 -0.98803 D34 -3.07686 -0.00001 -0.00250 0.00253 0.00003 -3.07683 D35 -0.96318 0.00000 -0.00265 0.00250 -0.00014 -0.96332 D36 1.13026 0.00000 -0.00258 0.00254 -0.00004 1.13023 D37 0.99284 -0.00000 -0.00153 0.00191 0.00038 0.99322 D38 3.10652 0.00001 -0.00168 0.00188 0.00020 3.10672 D39 -1.08322 0.00001 -0.00161 0.00192 0.00031 -1.08291 D40 -1.05255 -0.00001 -0.00175 0.00199 0.00024 -1.05231 D41 1.06114 0.00000 -0.00190 0.00196 0.00006 1.06120 D42 -3.12861 0.00000 -0.00183 0.00200 0.00017 -3.12844 D43 2.84070 0.00000 0.00167 0.00231 0.00398 2.84468 D44 -1.39555 0.00004 0.00200 0.00324 0.00524 -1.39030 D45 0.58376 0.00002 0.00082 0.00366 0.00448 0.58824 D46 -0.29787 -0.00000 0.00161 0.00329 0.00490 -0.29297 D47 1.74906 0.00003 0.00194 0.00422 0.00616 1.75523 D48 -2.55482 0.00001 0.00076 0.00464 0.00540 -2.54942 D49 2.39532 -0.00001 -0.00442 -0.00056 -0.00498 2.39034 D50 -1.92319 -0.00004 -0.00358 -0.00192 -0.00551 -1.92870 D51 0.19349 0.00001 -0.00308 -0.00122 -0.00430 0.18919 D52 -0.74931 -0.00001 -0.00436 -0.00155 -0.00590 -0.75521 D53 1.21537 -0.00003 -0.00352 -0.00291 -0.00643 1.20894 D54 -2.95114 0.00002 -0.00302 -0.00220 -0.00522 -2.95636 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014177 0.001800 NO RMS Displacement 0.002720 0.001200 NO Predicted change in Energy=-9.165621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061822 -0.083262 -0.082231 2 6 0 -0.006137 -0.095791 1.488379 3 6 0 1.425929 -0.050129 2.056699 4 6 0 2.341029 -1.149333 1.522921 5 1 0 3.320171 -1.095846 2.006129 6 1 0 1.898892 -2.126676 1.750206 7 1 0 2.490661 -1.078115 0.442735 8 6 0 1.354400 -0.066782 3.585717 9 1 0 2.354807 0.031160 4.015538 10 1 0 0.726281 0.743309 3.966388 11 1 0 0.930137 -1.021807 3.916669 12 17 0 2.176995 1.590178 1.565777 13 1 0 -0.574123 0.748255 1.887317 14 1 0 -0.473963 -1.016405 1.853798 15 6 0 -1.462545 0.003891 -0.506048 16 6 0 -2.127101 -1.166387 -1.081468 17 1 0 -3.215869 -1.097339 -1.091079 18 1 0 -1.781235 -1.193026 -2.133949 19 1 0 -1.769741 -2.102005 -0.639188 20 6 0 -2.209411 1.255824 -0.354086 21 1 0 -2.803564 1.449454 -1.257599 22 1 0 -2.963609 1.087348 0.435086 23 1 0 -1.592361 2.114678 -0.091049 24 1 0 0.415271 -0.980807 -0.478803 25 1 0 0.470824 0.817049 -0.414524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571647 0.000000 3 C 2.605671 1.541391 0.000000 4 C 3.080051 2.573001 1.526623 0.000000 5 H 4.101761 3.511766 2.164309 1.093192 0.000000 6 H 3.373094 2.796817 2.151669 1.096514 1.774300 7 H 2.789353 2.879641 2.189816 1.092824 1.769916 8 C 3.931895 2.500146 1.530781 2.529917 2.723661 9 H 4.758666 3.460738 2.169440 2.758059 2.497958 10 H 4.206619 2.716810 2.183108 3.487124 3.735421 11 H 4.225643 2.762374 2.156260 2.781530 3.060704 12 Cl 3.244785 2.759447 1.869682 2.744752 2.952200 13 H 2.198408 1.092783 2.160166 3.497391 4.310493 14 H 2.188338 1.095409 2.141133 2.837487 3.798021 15 C 1.466030 2.471598 3.861849 4.462490 5.513150 16 C 2.537127 3.499825 4.870128 5.171781 6.261869 17 H 3.463256 4.237815 5.705387 6.141239 7.232739 18 H 2.897844 4.180449 5.399412 5.510687 6.570694 19 H 2.702316 3.414928 4.657286 4.741385 5.823852 20 C 2.545427 3.174264 4.553361 5.478544 6.455791 21 H 3.353783 4.213523 5.578704 6.399362 7.391252 22 H 3.171485 3.354979 4.815758 5.858781 6.835232 23 H 2.678352 3.145929 4.290604 5.360058 6.232061 24 H 1.091087 2.197872 2.883810 2.782777 3.824469 25 H 1.097584 2.163748 2.787681 3.334369 4.199703 6 7 8 9 10 6 H 0.000000 7 H 1.777401 0.000000 8 C 2.812247 3.491736 0.000000 9 H 3.161620 3.743510 1.093231 0.000000 10 H 3.810943 4.341285 1.093476 1.778108 0.000000 11 H 2.617782 3.808757 1.096175 1.774317 1.777544 12 Cl 3.731804 2.911940 2.739040 2.909206 2.929965 13 H 3.794711 3.849072 2.695932 3.690824 2.452267 14 H 2.621807 3.283886 2.691513 3.711126 3.000036 15 C 4.574851 4.206990 4.968171 5.917572 5.033923 16 C 5.014893 4.863611 5.925588 6.892103 6.104881 17 H 5.940809 5.909098 6.619806 7.640908 6.671319 18 H 5.431546 4.990150 6.619306 7.511435 6.873946 19 H 4.378205 4.513307 5.634910 6.574859 5.961314 20 C 5.722544 5.307813 5.474677 6.436265 5.248567 21 H 6.629381 6.108073 6.560896 7.511746 6.344170 22 H 5.975232 5.868420 5.468427 6.497747 5.118960 23 H 5.793803 5.210559 5.192377 6.065083 4.870272 24 H 2.912495 2.272872 4.270565 4.998497 4.777973 25 H 3.923130 2.899358 4.190918 4.877751 4.388973 11 12 13 14 15 11 H 0.000000 12 Cl 3.728782 0.000000 13 H 3.084508 2.894974 0.000000 14 H 2.495389 3.728915 1.767818 0.000000 15 C 5.131999 4.478283 2.659243 2.754482 0.000000 16 C 5.860801 5.756023 3.858922 3.372113 1.463657 17 H 6.501739 6.585181 4.388153 4.024537 2.151537 18 H 6.632559 6.091123 4.625611 4.200271 2.045540 19 H 5.404813 5.837021 3.992082 3.012067 2.132345 20 C 5.769204 4.799815 2.820582 3.612417 1.465687 21 H 6.842566 5.726886 3.918238 4.603074 2.110169 22 H 5.633047 5.287448 2.816665 3.554835 2.076729 23 H 5.679995 4.150689 2.611102 3.851872 2.155110 24 H 4.425714 3.727457 3.093070 2.496604 2.120510 25 H 4.727747 2.725865 2.528858 3.065854 2.099409 16 17 18 19 20 16 C 0.000000 17 H 1.090998 0.000000 18 H 1.108174 1.776207 0.000000 19 H 1.094851 1.817923 1.749482 0.000000 20 C 2.530409 2.663361 3.057469 3.398472 0.000000 21 H 2.707628 2.585320 2.965779 3.750211 1.098566 22 H 2.842358 2.676877 3.632912 3.570904 1.104531 23 H 3.468755 3.735357 3.892302 4.255859 1.089756 24 H 2.619408 3.684242 2.758475 2.461115 3.450656 25 H 3.335873 4.208838 3.473988 3.686663 2.716586 21 22 23 24 25 21 H 0.000000 22 H 1.738366 0.000000 23 H 1.808418 1.792357 0.000000 24 H 4.107747 4.065622 3.709847 0.000000 25 H 3.439815 3.548271 2.458701 1.799862 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012717 0.141507 -0.606069 2 6 0 0.029695 0.290510 0.611116 3 6 0 -1.453846 0.373798 0.201168 4 6 0 -1.756729 1.473348 -0.813637 5 1 0 -2.829835 1.516182 -1.017785 6 1 0 -1.447244 2.440082 -0.398922 7 1 0 -1.236142 1.319151 -1.762045 8 6 0 -2.310398 0.516226 1.461852 9 1 0 -3.372737 0.511495 1.203848 10 1 0 -2.116391 -0.292599 2.171678 11 1 0 -2.079313 1.470568 1.949122 12 17 0 -1.914924 -1.257495 -0.587503 13 1 0 0.161681 -0.547165 1.300358 14 1 0 0.271498 1.211100 1.153303 15 6 0 2.372098 -0.059871 -0.095410 16 6 0 3.357395 1.018118 -0.192486 17 1 0 4.222507 0.887458 0.459269 18 1 0 3.714715 0.974645 -1.240571 19 1 0 2.898301 2.006513 -0.087574 20 6 0 2.755005 -1.334338 0.518881 21 1 0 3.749704 -1.637082 0.164245 22 1 0 2.898777 -1.142066 1.597004 23 1 0 2.024339 -2.131725 0.385196 24 1 0 0.956746 1.027497 -1.240388 25 1 0 0.701481 -0.752431 -1.161674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1566315 0.6789681 0.6218435 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4509126584 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000197 -0.000126 0.000093 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 261. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1265 447. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 261. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1380 524. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495025082 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000032822 -0.000024525 -0.000042173 2 6 -0.000053212 0.000007427 0.000005140 3 6 0.000014611 -0.000048328 0.000060276 4 6 0.000005008 -0.000027324 0.000028073 5 1 -0.000005555 0.000017544 0.000010004 6 1 -0.000016665 -0.000033342 0.000020700 7 1 -0.000012355 0.000008121 -0.000002476 8 6 -0.000002451 -0.000042940 0.000000009 9 1 0.000006089 0.000002811 0.000000183 10 1 -0.000007430 0.000010746 0.000011128 11 1 0.000018556 0.000033377 -0.000057259 12 17 0.000014529 0.000065621 -0.000025475 13 1 0.000023332 -0.000006636 0.000043481 14 1 0.000004295 0.000039760 -0.000021464 15 6 -0.000035729 -0.000016155 0.000083421 16 6 -0.000051662 0.000075877 -0.000138851 17 1 0.000017405 -0.000039735 0.000023254 18 1 0.000023563 -0.000002730 0.000032875 19 1 0.000014467 -0.000010250 0.000045072 20 6 0.000000999 0.000018960 0.000110677 21 1 0.000018192 0.000019334 -0.000026712 22 1 -0.000035171 -0.000033500 -0.000042467 23 1 0.000030744 -0.000007552 -0.000083671 24 1 0.000005851 -0.000011316 -0.000026058 25 1 0.000055412 0.000004754 -0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138851 RMS 0.000037599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073212 RMS 0.000026902 Search for a local minimum. Step number 33 out of a maximum of 133 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 24 25 27 26 28 29 30 31 32 33 DE= -7.55D-07 DEPred=-9.17D-07 R= 8.23D-01 Trust test= 8.23D-01 RLast= 2.08D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00037 0.00173 0.00222 0.00259 0.00289 Eigenvalues --- 0.00414 0.00504 0.01874 0.03129 0.03668 Eigenvalues --- 0.03833 0.04846 0.04908 0.04987 0.05363 Eigenvalues --- 0.05460 0.05679 0.05685 0.05702 0.06608 Eigenvalues --- 0.07018 0.07351 0.07703 0.08173 0.09021 Eigenvalues --- 0.11975 0.12594 0.13702 0.14563 0.15454 Eigenvalues --- 0.15543 0.15861 0.15999 0.16007 0.16038 Eigenvalues --- 0.16104 0.16149 0.16344 0.16913 0.18055 Eigenvalues --- 0.18881 0.19350 0.19570 0.23633 0.25104 Eigenvalues --- 0.26718 0.28222 0.28535 0.29031 0.30330 Eigenvalues --- 0.31235 0.33234 0.34091 0.34267 0.34565 Eigenvalues --- 0.34626 0.34761 0.34780 0.34796 0.34802 Eigenvalues --- 0.34821 0.34846 0.34885 0.34927 0.35159 Eigenvalues --- 0.35553 0.35727 0.36824 0.39371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 RFO step: Lambda=-6.01381617D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19955 -0.15250 -0.00804 -0.04321 0.00181 RFO-DIIS coefs: 0.00239 Iteration 1 RMS(Cart)= 0.00109557 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96998 0.00005 -0.00009 0.00011 0.00002 2.97000 R2 2.77039 0.00002 -0.00009 0.00012 0.00003 2.77042 R3 2.06186 0.00002 -0.00004 0.00004 0.00000 2.06186 R4 2.07413 0.00003 0.00002 0.00009 0.00011 2.07424 R5 2.91281 0.00004 0.00001 0.00014 0.00015 2.91295 R6 2.06506 -0.00000 0.00001 -0.00001 -0.00000 2.06506 R7 2.07002 -0.00004 0.00005 -0.00011 -0.00006 2.06996 R8 2.88490 -0.00001 0.00004 -0.00003 0.00001 2.88491 R9 2.89276 -0.00005 0.00015 -0.00018 -0.00004 2.89272 R10 3.53319 0.00007 -0.00050 0.00046 -0.00004 3.53315 R11 2.06583 0.00000 0.00001 -0.00000 0.00001 2.06584 R12 2.07211 0.00004 -0.00006 0.00009 0.00003 2.07214 R13 2.06514 0.00001 0.00001 -0.00000 0.00000 2.06514 R14 2.06591 0.00001 -0.00001 0.00002 0.00001 2.06592 R15 2.06637 0.00001 -0.00001 0.00003 0.00002 2.06639 R16 2.07147 -0.00005 0.00007 -0.00013 -0.00006 2.07141 R17 2.76591 -0.00000 -0.00005 0.00010 0.00005 2.76596 R18 2.76975 -0.00001 -0.00005 0.00003 -0.00002 2.76973 R19 2.06169 -0.00002 -0.00001 -0.00004 -0.00005 2.06164 R20 2.09414 -0.00002 -0.00003 -0.00004 -0.00007 2.09408 R21 2.06897 0.00003 0.00007 0.00005 0.00012 2.06909 R22 2.07599 0.00001 0.00007 0.00002 0.00009 2.07608 R23 2.08726 0.00000 -0.00010 0.00009 -0.00002 2.08725 R24 2.05934 -0.00001 0.00000 -0.00006 -0.00006 2.05928 A1 1.89993 0.00006 -0.00023 0.00045 0.00022 1.90015 A2 1.91896 -0.00000 0.00022 -0.00004 0.00018 1.91915 A3 1.86700 -0.00002 -0.00009 -0.00004 -0.00013 1.86687 A4 1.94079 -0.00004 0.00022 -0.00022 0.00001 1.94080 A5 1.90433 0.00002 -0.00016 0.00016 -0.00000 1.90433 A6 1.93106 -0.00001 0.00002 -0.00029 -0.00027 1.93080 A7 1.98356 -0.00003 0.00002 -0.00003 -0.00001 1.98355 A8 1.91798 0.00005 -0.00029 0.00038 0.00010 1.91808 A9 1.90174 -0.00001 0.00010 -0.00010 -0.00000 1.90174 A10 1.90224 -0.00003 0.00019 -0.00024 -0.00005 1.90219 A11 1.87411 0.00002 -0.00003 0.00005 0.00002 1.87413 A12 1.88112 -0.00001 0.00001 -0.00007 -0.00006 1.88106 A13 1.98960 0.00002 -0.00017 0.00020 0.00003 1.98963 A14 1.90133 0.00003 -0.00005 0.00012 0.00007 1.90140 A15 1.87800 -0.00003 0.00017 -0.00025 -0.00008 1.87792 A16 1.94918 -0.00006 0.00007 -0.00025 -0.00019 1.94899 A17 1.87453 0.00002 0.00002 0.00006 0.00008 1.87462 A18 1.86563 0.00002 -0.00002 0.00012 0.00010 1.86573 A19 1.92529 -0.00003 0.00009 -0.00016 -0.00007 1.92522 A20 1.90455 0.00001 0.00006 -0.00000 0.00005 1.90461 A21 1.96141 -0.00002 -0.00001 -0.00004 -0.00006 1.96135 A22 1.88930 0.00001 -0.00004 0.00007 0.00003 1.88933 A23 1.88712 0.00002 -0.00004 0.00004 0.00000 1.88712 A24 1.89460 0.00001 -0.00005 0.00010 0.00005 1.89465 A25 1.92728 0.00000 -0.00001 0.00001 0.00000 1.92728 A26 1.94605 0.00003 -0.00009 0.00020 0.00011 1.94616 A27 1.90618 -0.00007 0.00018 -0.00040 -0.00022 1.90596 A28 1.89907 -0.00000 0.00000 0.00002 0.00003 1.89909 A29 1.88970 0.00003 -0.00006 0.00007 0.00001 1.88972 A30 1.89443 0.00002 -0.00003 0.00010 0.00007 1.89450 A31 2.09432 -0.00007 0.00018 -0.00028 -0.00010 2.09421 A32 2.10328 0.00005 -0.00013 0.00022 0.00009 2.10336 A33 2.08558 0.00002 -0.00005 0.00007 0.00002 2.08560 A34 1.98884 0.00006 0.00000 0.00025 0.00025 1.98909 A35 1.82440 -0.00002 0.00039 -0.00021 0.00018 1.82458 A36 1.95655 -0.00006 -0.00012 -0.00026 -0.00039 1.95617 A37 1.88034 0.00002 0.00014 0.00030 0.00044 1.88078 A38 1.96425 -0.00001 0.00008 -0.00028 -0.00020 1.96404 A39 1.83511 0.00002 -0.00049 0.00025 -0.00025 1.83486 A40 1.91865 -0.00001 -0.00039 -0.00001 -0.00039 1.91825 A41 1.86684 -0.00000 0.00052 -0.00027 0.00024 1.86708 A42 1.99289 -0.00003 0.00007 -0.00005 0.00003 1.99292 A43 1.81853 -0.00000 0.00001 -0.00020 -0.00019 1.81835 A44 1.94534 -0.00002 -0.00007 -0.00022 -0.00030 1.94504 A45 1.91175 0.00007 -0.00011 0.00074 0.00063 1.91238 D1 -3.04562 -0.00001 -0.00036 -0.00006 -0.00042 -3.04604 D2 -0.90883 -0.00003 -0.00031 -0.00011 -0.00042 -0.90926 D3 1.14865 -0.00001 -0.00040 -0.00004 -0.00044 1.14821 D4 1.10760 0.00000 -0.00063 -0.00006 -0.00068 1.10691 D5 -3.03880 -0.00001 -0.00058 -0.00011 -0.00069 -3.03949 D6 -0.98132 -0.00000 -0.00067 -0.00003 -0.00070 -0.98202 D7 -0.99011 0.00002 -0.00072 0.00034 -0.00038 -0.99050 D8 1.14667 0.00001 -0.00067 0.00029 -0.00039 1.14628 D9 -3.07903 0.00002 -0.00077 0.00036 -0.00040 -3.07943 D10 -1.86926 -0.00001 -0.00059 -0.00030 -0.00090 -1.87016 D11 1.26835 0.00001 -0.00070 0.00036 -0.00033 1.26802 D12 0.24742 0.00000 -0.00033 -0.00019 -0.00052 0.24690 D13 -2.89815 0.00002 -0.00043 0.00047 0.00004 -2.89811 D14 2.38219 -0.00002 -0.00026 -0.00059 -0.00085 2.38134 D15 -0.76338 0.00000 -0.00037 0.00008 -0.00029 -0.76367 D16 -0.95178 -0.00000 -0.00026 0.00021 -0.00005 -0.95183 D17 3.14158 0.00004 -0.00018 0.00031 0.00013 -3.14148 D18 1.12501 0.00002 -0.00022 0.00024 0.00002 1.12503 D19 -3.09722 -0.00003 -0.00005 -0.00008 -0.00013 -3.09735 D20 0.99614 0.00001 0.00003 0.00002 0.00004 0.99618 D21 -1.02043 -0.00001 -0.00001 -0.00005 -0.00006 -1.02049 D22 1.15276 -0.00002 -0.00014 0.00010 -0.00004 1.15272 D23 -1.03706 0.00002 -0.00006 0.00020 0.00013 -1.03693 D24 -3.05363 -0.00000 -0.00010 0.00013 0.00003 -3.05361 D25 -3.08516 -0.00001 0.00051 -0.00116 -0.00065 -3.08581 D26 -1.01172 -0.00001 0.00054 -0.00117 -0.00063 -1.01235 D27 1.09073 -0.00001 0.00051 -0.00108 -0.00057 1.09017 D28 -0.92088 -0.00001 0.00036 -0.00105 -0.00069 -0.92157 D29 1.15255 -0.00000 0.00039 -0.00106 -0.00066 1.15189 D30 -3.02817 0.00000 0.00036 -0.00097 -0.00060 -3.02878 D31 1.11927 -0.00000 0.00039 -0.00101 -0.00063 1.11864 D32 -3.09049 -0.00000 0.00042 -0.00102 -0.00060 -3.09109 D33 -0.98803 0.00001 0.00039 -0.00093 -0.00054 -0.98857 D34 -3.07683 -0.00000 -0.00031 0.00060 0.00029 -3.07654 D35 -0.96332 0.00001 -0.00038 0.00078 0.00040 -0.96292 D36 1.13023 0.00001 -0.00035 0.00076 0.00041 1.13063 D37 0.99322 -0.00001 -0.00010 0.00044 0.00034 0.99355 D38 3.10672 0.00001 -0.00017 0.00061 0.00045 3.10717 D39 -1.08291 0.00001 -0.00014 0.00059 0.00045 -1.08246 D40 -1.05231 -0.00001 -0.00015 0.00043 0.00028 -1.05203 D41 1.06120 0.00000 -0.00022 0.00061 0.00039 1.06159 D42 -3.12844 -0.00000 -0.00019 0.00059 0.00040 -3.12804 D43 2.84468 -0.00001 0.00128 0.00022 0.00149 2.84617 D44 -1.39030 0.00004 0.00170 0.00058 0.00228 -1.38803 D45 0.58824 0.00002 0.00128 0.00063 0.00191 0.59015 D46 -0.29297 -0.00003 0.00138 -0.00044 0.00094 -0.29204 D47 1.75523 0.00001 0.00180 -0.00008 0.00172 1.75695 D48 -2.54942 -0.00001 0.00138 -0.00003 0.00135 -2.54806 D49 2.39034 -0.00003 -0.00181 -0.00070 -0.00251 2.38783 D50 -1.92870 -0.00004 -0.00172 -0.00107 -0.00279 -1.93149 D51 0.18919 0.00003 -0.00145 -0.00036 -0.00181 0.18738 D52 -0.75521 -0.00001 -0.00191 -0.00004 -0.00195 -0.75716 D53 1.20894 -0.00002 -0.00182 -0.00041 -0.00224 1.20670 D54 -2.95636 0.00005 -0.00155 0.00030 -0.00125 -2.95761 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005041 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-2.834646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062172 -0.083062 -0.081926 2 6 0 -0.006139 -0.095345 1.488683 3 6 0 1.426150 -0.050099 2.056689 4 6 0 2.340750 -1.149750 1.522956 5 1 0 3.320210 -1.096028 2.005502 6 1 0 1.898671 -2.126939 1.751098 7 1 0 2.489682 -1.079111 0.442633 8 6 0 1.355087 -0.066645 3.585711 9 1 0 2.355631 0.031305 4.015226 10 1 0 0.727029 0.743390 3.966629 11 1 0 0.931009 -1.021727 3.916621 12 17 0 2.177539 1.589887 1.565273 13 1 0 -0.573705 0.748943 1.887707 14 1 0 -0.474217 -1.015692 1.854351 15 6 0 -1.462916 0.003936 -0.505753 16 6 0 -2.126953 -1.166259 -1.082001 17 1 0 -3.215685 -1.097271 -1.093114 18 1 0 -1.779227 -1.193622 -2.133812 19 1 0 -1.770335 -2.101739 -0.638679 20 6 0 -2.210078 1.255667 -0.353661 21 1 0 -2.802129 1.450224 -1.258410 22 1 0 -2.966277 1.086263 0.433382 23 1 0 -1.593527 2.114264 -0.088757 24 1 0 0.415084 -0.980448 -0.478659 25 1 0 0.470433 0.817293 -0.414354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571656 0.000000 3 C 2.605736 1.541469 0.000000 4 C 3.080179 2.573097 1.526630 0.000000 5 H 4.101703 3.511847 2.164268 1.093197 0.000000 6 H 3.373768 2.797237 2.151727 1.096531 1.774337 7 H 2.789128 2.879433 2.189782 1.092825 1.769921 8 C 3.931978 2.500257 1.530762 2.529744 2.723673 9 H 4.758730 3.460841 2.169431 2.757993 2.498056 10 H 4.206740 2.716842 2.183177 3.487063 3.735514 11 H 4.225622 2.762483 2.156055 2.780898 3.060421 12 Cl 3.244739 2.759406 1.869660 2.744821 2.951888 13 H 2.198489 1.092783 2.160195 3.497446 4.310496 14 H 2.188321 1.095376 2.141192 2.837575 3.798287 15 C 1.466043 2.471807 3.862089 4.462569 5.513132 16 C 2.537082 3.500447 4.870496 5.171696 6.261725 17 H 3.463490 4.239189 5.706528 6.141705 7.233212 18 H 2.896870 4.180014 5.398368 5.508909 6.568691 19 H 2.702379 3.415212 4.657441 4.741304 5.823813 20 C 2.545493 3.174400 4.553786 5.478846 6.456022 21 H 3.352976 4.213415 5.578458 6.398833 7.390505 22 H 3.172804 3.357421 4.818698 5.861011 6.837680 23 H 2.678309 3.144916 4.290204 5.360032 6.231911 24 H 1.091088 2.198015 2.883712 2.782681 3.824156 25 H 1.097642 2.163696 2.787798 3.334743 4.199730 6 7 8 9 10 6 H 0.000000 7 H 1.777446 0.000000 8 C 2.811778 3.491608 0.000000 9 H 3.161188 3.743583 1.093236 0.000000 10 H 3.810526 4.341313 1.093487 1.778137 0.000000 11 H 2.616745 3.808063 1.096141 1.774302 1.777568 12 Cl 3.731903 2.912268 2.739105 2.909153 2.930366 13 H 3.794997 3.848943 2.696042 3.690847 2.452317 14 H 2.622238 3.283545 2.691589 3.711283 2.999846 15 C 4.575399 4.206597 4.968521 5.917880 5.034367 16 C 5.015477 4.862656 5.926322 6.892710 6.105788 17 H 5.941918 5.908474 6.621597 7.642538 6.673382 18 H 5.430518 4.987460 6.618681 7.510537 6.873770 19 H 4.378730 4.512511 5.635188 6.575128 5.961581 20 C 5.723098 5.307826 5.475177 6.436765 5.249184 21 H 6.629537 6.106910 6.561163 7.511795 6.344731 22 H 5.977354 5.869959 5.471797 6.501173 5.122685 23 H 5.793818 5.210818 5.191571 6.064425 4.869336 24 H 2.913295 2.272107 4.270567 4.998437 4.778024 25 H 3.923971 2.899680 4.191000 4.877800 4.389113 11 12 13 14 15 11 H 0.000000 12 Cl 3.728700 0.000000 13 H 3.084790 2.894908 0.000000 14 H 2.495527 3.728863 1.767752 0.000000 15 C 5.132276 4.478538 2.659771 2.754498 0.000000 16 C 5.861591 5.756132 3.860019 3.372888 1.463681 17 H 6.503709 6.585948 4.390200 4.026146 2.151708 18 H 6.631942 6.089922 4.625954 4.200018 2.045672 19 H 5.405039 5.837056 3.992610 3.012411 2.132145 20 C 5.769598 4.800541 2.821031 3.612147 1.465678 21 H 6.843086 5.726237 3.918638 4.603173 2.109914 22 H 5.636081 5.290903 2.820150 3.556364 2.076896 23 H 5.678977 4.151111 2.609703 3.850344 2.155094 24 H 4.425649 3.727000 3.093249 2.497006 2.120527 25 H 4.727734 2.725809 2.528711 3.065815 2.099463 16 17 18 19 20 16 C 0.000000 17 H 1.090972 0.000000 18 H 1.108137 1.776442 0.000000 19 H 1.094913 1.817829 1.749336 0.000000 20 C 2.530437 2.663523 3.058363 3.398055 0.000000 21 H 2.707945 2.586133 2.966915 3.750348 1.098612 22 H 2.841603 2.675858 3.632829 3.569726 1.104523 23 H 3.468849 3.735518 3.893436 4.255392 1.089725 24 H 2.619256 3.684249 2.756805 2.461495 3.450698 25 H 3.335663 4.208769 3.472936 3.686748 2.716799 21 22 23 24 25 21 H 0.000000 22 H 1.738268 0.000000 23 H 1.808247 1.792723 0.000000 24 H 4.106902 4.066536 3.709958 0.000000 25 H 3.438415 3.549926 2.459284 1.799743 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012751 0.141404 -0.605607 2 6 0 0.029536 0.289999 0.611484 3 6 0 -1.453998 0.373644 0.201288 4 6 0 -1.756626 1.473703 -0.813052 5 1 0 -2.829635 1.516225 -1.017805 6 1 0 -1.447731 2.440334 -0.397613 7 1 0 -1.235427 1.320160 -1.761231 8 6 0 -2.310821 0.515813 1.461793 9 1 0 -3.373112 0.511022 1.203565 10 1 0 -2.116891 -0.292996 2.171675 11 1 0 -2.079860 1.470180 1.948994 12 17 0 -1.914989 -1.257297 -0.588108 13 1 0 0.161227 -0.547950 1.300449 14 1 0 0.271365 1.210287 1.154104 15 6 0 2.372229 -0.059798 -0.095099 16 6 0 3.357531 1.018133 -0.193127 17 1 0 4.223588 0.887389 0.457311 18 1 0 3.712941 0.975672 -1.241863 19 1 0 2.898344 2.006401 -0.086785 20 6 0 2.755445 -1.334112 0.519297 21 1 0 3.749106 -1.637671 0.162313 22 1 0 2.902262 -1.141315 1.596907 23 1 0 2.024116 -2.131141 0.387378 24 1 0 0.956620 1.027295 -1.240051 25 1 0 0.701622 -0.752553 -1.161357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1566895 0.6788660 0.6217846 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4383835957 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000097 -0.000000 -0.000014 Ang= -0.01 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= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 529. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1346 1049. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 791. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1440 326. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495025572 A.U. after 6 cycles NFock= 6 Conv=0.74D-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 -0.000010048 0.000001672 -0.000025313 2 6 -0.000018989 0.000003962 0.000003330 3 6 -0.000016387 -0.000057485 0.000048050 4 6 0.000009188 -0.000013473 0.000015147 5 1 -0.000008489 0.000010077 0.000008760 6 1 -0.000015243 -0.000018487 0.000014178 7 1 -0.000005183 0.000001489 -0.000001671 8 6 -0.000004424 -0.000024191 -0.000007319 9 1 0.000001905 0.000002428 -0.000000775 10 1 -0.000003237 0.000006770 0.000006675 11 1 0.000006693 0.000021674 -0.000033544 12 17 0.000019947 0.000063312 -0.000025885 13 1 0.000018009 -0.000001340 0.000029541 14 1 0.000001610 0.000017381 -0.000012644 15 6 -0.000022864 0.000003945 0.000030469 16 6 -0.000020894 0.000033710 -0.000091070 17 1 0.000012812 -0.000022975 0.000016883 18 1 0.000015040 0.000001246 0.000021701 19 1 0.000004417 0.000000704 0.000033580 20 6 -0.000014218 -0.000013412 0.000104984 21 1 0.000018868 0.000012547 -0.000028857 22 1 -0.000016746 -0.000007622 -0.000038396 23 1 0.000027446 0.000002469 -0.000055127 24 1 -0.000004731 -0.000021125 -0.000008293 25 1 0.000025518 -0.000003274 -0.000004406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104984 RMS 0.000026192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071510 RMS 0.000018495 Search for a local minimum. Step number 34 out of a maximum of 133 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 24 25 27 26 28 29 30 31 32 33 34 DE= -4.90D-07 DEPred=-2.83D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.45D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00038 0.00092 0.00224 0.00265 0.00320 Eigenvalues --- 0.00426 0.00501 0.01826 0.03201 0.03702 Eigenvalues --- 0.03866 0.04861 0.04970 0.05145 0.05366 Eigenvalues --- 0.05470 0.05590 0.05681 0.05736 0.06115 Eigenvalues --- 0.07008 0.07336 0.07689 0.08179 0.09012 Eigenvalues --- 0.11594 0.12719 0.13498 0.14666 0.15396 Eigenvalues --- 0.15556 0.15725 0.15885 0.16019 0.16030 Eigenvalues --- 0.16062 0.16131 0.16171 0.16519 0.17341 Eigenvalues --- 0.18166 0.19555 0.19889 0.23745 0.25078 Eigenvalues --- 0.25212 0.28179 0.28504 0.29127 0.29928 Eigenvalues --- 0.30919 0.33299 0.34086 0.34298 0.34487 Eigenvalues --- 0.34630 0.34712 0.34776 0.34781 0.34811 Eigenvalues --- 0.34821 0.34851 0.34888 0.35049 0.35184 Eigenvalues --- 0.35253 0.35778 0.36434 0.39523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 RFO step: Lambda=-1.24898482D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.50028 -0.68302 0.17395 -0.04684 RFO-DIIS coefs: 0.00237 0.05382 Iteration 1 RMS(Cart)= 0.00504425 RMS(Int)= 0.00002438 Iteration 2 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97000 0.00002 -0.00055 0.00020 -0.00035 2.96965 R2 2.77042 0.00001 -0.00003 0.00012 0.00009 2.77051 R3 2.06186 0.00002 -0.00008 0.00008 0.00000 2.06186 R4 2.07424 0.00001 0.00053 -0.00017 0.00036 2.07460 R5 2.91295 0.00000 0.00024 -0.00018 0.00005 2.91301 R6 2.06506 -0.00000 -0.00000 0.00001 0.00001 2.06507 R7 2.06996 -0.00002 -0.00006 -0.00002 -0.00008 2.06989 R8 2.88491 -0.00001 0.00005 -0.00004 0.00001 2.88492 R9 2.89272 -0.00004 0.00010 -0.00029 -0.00018 2.89254 R10 3.53315 0.00007 -0.00055 0.00072 0.00017 3.53331 R11 2.06584 -0.00000 0.00004 -0.00004 0.00000 2.06584 R12 2.07214 0.00002 -0.00006 0.00009 0.00003 2.07217 R13 2.06514 0.00001 0.00000 0.00001 0.00001 2.06515 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06639 0.00001 0.00003 -0.00001 0.00002 2.06641 R16 2.07141 -0.00003 -0.00003 -0.00007 -0.00010 2.07131 R17 2.76596 -0.00001 0.00002 0.00006 0.00008 2.76604 R18 2.76973 -0.00001 -0.00007 0.00003 -0.00004 2.76969 R19 2.06164 -0.00001 -0.00010 -0.00009 -0.00020 2.06144 R20 2.09408 -0.00002 -0.00014 -0.00005 -0.00019 2.09389 R21 2.06909 0.00001 0.00035 0.00001 0.00036 2.06945 R22 2.07608 0.00001 0.00024 0.00015 0.00038 2.07646 R23 2.08725 -0.00001 -0.00018 -0.00004 -0.00022 2.08702 R24 2.05928 0.00000 -0.00016 0.00003 -0.00012 2.05916 A1 1.90015 0.00005 0.00134 0.00010 0.00144 1.90159 A2 1.91915 -0.00001 0.00069 -0.00019 0.00050 1.91965 A3 1.86687 -0.00001 -0.00027 -0.00007 -0.00035 1.86652 A4 1.94080 -0.00003 0.00014 -0.00010 0.00005 1.94085 A5 1.90433 0.00000 -0.00103 0.00007 -0.00095 1.90338 A6 1.93080 0.00000 -0.00088 0.00019 -0.00068 1.93012 A7 1.98355 -0.00002 0.00001 -0.00011 -0.00010 1.98345 A8 1.91808 0.00004 0.00004 0.00044 0.00048 1.91856 A9 1.90174 -0.00001 -0.00025 0.00010 -0.00015 1.90159 A10 1.90219 -0.00002 0.00014 -0.00038 -0.00025 1.90195 A11 1.87413 0.00002 0.00027 -0.00010 0.00017 1.87430 A12 1.88106 -0.00000 -0.00021 0.00005 -0.00016 1.88090 A13 1.98963 0.00001 -0.00003 0.00012 0.00009 1.98972 A14 1.90140 0.00001 0.00028 -0.00010 0.00017 1.90157 A15 1.87792 -0.00002 -0.00020 -0.00007 -0.00027 1.87765 A16 1.94899 -0.00003 -0.00026 -0.00011 -0.00036 1.94863 A17 1.87462 0.00001 0.00002 0.00010 0.00012 1.87474 A18 1.86573 0.00001 0.00020 0.00006 0.00026 1.86599 A19 1.92522 -0.00002 -0.00000 -0.00018 -0.00018 1.92504 A20 1.90461 -0.00000 0.00020 -0.00015 0.00005 1.90466 A21 1.96135 -0.00001 -0.00016 0.00011 -0.00004 1.96131 A22 1.88933 0.00001 -0.00001 0.00007 0.00006 1.88939 A23 1.88712 0.00001 -0.00001 0.00006 0.00005 1.88717 A24 1.89465 0.00001 -0.00002 0.00009 0.00007 1.89472 A25 1.92728 -0.00000 0.00006 -0.00006 -0.00000 1.92728 A26 1.94616 0.00002 0.00013 0.00009 0.00022 1.94638 A27 1.90596 -0.00004 -0.00019 -0.00029 -0.00048 1.90548 A28 1.89909 -0.00000 0.00002 0.00007 0.00009 1.89918 A29 1.88972 0.00002 -0.00007 0.00012 0.00006 1.88977 A30 1.89450 0.00001 0.00004 0.00007 0.00012 1.89462 A31 2.09421 -0.00006 -0.00008 -0.00026 -0.00034 2.09388 A32 2.10336 0.00003 0.00012 0.00007 0.00020 2.10356 A33 2.08560 0.00003 -0.00004 0.00019 0.00014 2.08575 A34 1.98909 0.00003 0.00059 0.00010 0.00068 1.98977 A35 1.82458 -0.00001 0.00092 0.00002 0.00094 1.82552 A36 1.95617 -0.00005 -0.00105 -0.00036 -0.00141 1.95476 A37 1.88078 0.00002 0.00121 0.00042 0.00163 1.88241 A38 1.96404 -0.00001 -0.00039 -0.00026 -0.00065 1.96339 A39 1.83486 0.00002 -0.00120 0.00016 -0.00104 1.83383 A40 1.91825 -0.00002 -0.00123 -0.00057 -0.00181 1.91644 A41 1.86708 0.00002 0.00089 0.00063 0.00152 1.86860 A42 1.99292 -0.00002 0.00043 -0.00017 0.00026 1.99318 A43 1.81835 -0.00000 -0.00048 -0.00007 -0.00055 1.81780 A44 1.94504 -0.00001 -0.00061 -0.00052 -0.00113 1.94391 A45 1.91238 0.00004 0.00101 0.00078 0.00179 1.91417 D1 -3.04604 -0.00000 0.00132 0.00042 0.00174 -3.04430 D2 -0.90926 -0.00002 0.00154 0.00017 0.00171 -0.90755 D3 1.14821 -0.00001 0.00115 0.00054 0.00170 1.14991 D4 1.10691 0.00001 -0.00016 0.00059 0.00043 1.10735 D5 -3.03949 -0.00001 0.00005 0.00035 0.00040 -3.03909 D6 -0.98202 0.00000 -0.00033 0.00072 0.00039 -0.98163 D7 -0.99050 0.00002 0.00067 0.00051 0.00118 -0.98932 D8 1.14628 0.00000 0.00089 0.00026 0.00115 1.14743 D9 -3.07943 0.00001 0.00050 0.00064 0.00114 -3.07829 D10 -1.87016 -0.00000 -0.00547 -0.00020 -0.00566 -1.87582 D11 1.26802 0.00001 -0.00432 0.00025 -0.00407 1.26395 D12 0.24690 -0.00000 -0.00363 -0.00043 -0.00405 0.24285 D13 -2.89811 0.00001 -0.00248 0.00001 -0.00246 -2.90057 D14 2.38134 -0.00001 -0.00531 -0.00021 -0.00552 2.37582 D15 -0.76367 -0.00000 -0.00416 0.00024 -0.00393 -0.76760 D16 -0.95183 0.00000 0.00116 -0.00034 0.00082 -0.95101 D17 -3.14148 0.00002 0.00130 -0.00021 0.00109 -3.14038 D18 1.12503 0.00001 0.00103 -0.00019 0.00084 1.12587 D19 -3.09735 -0.00002 0.00100 -0.00055 0.00045 -3.09690 D20 0.99618 0.00000 0.00114 -0.00041 0.00073 0.99691 D21 -1.02049 -0.00001 0.00087 -0.00040 0.00047 -1.02002 D22 1.15272 -0.00001 0.00103 -0.00035 0.00068 1.15340 D23 -1.03693 0.00001 0.00117 -0.00022 0.00095 -1.03598 D24 -3.05361 -0.00000 0.00090 -0.00020 0.00070 -3.05291 D25 -3.08581 -0.00001 -0.00091 0.00042 -0.00049 -3.08630 D26 -1.01235 -0.00001 -0.00080 0.00031 -0.00049 -1.01284 D27 1.09017 -0.00000 -0.00078 0.00039 -0.00039 1.08977 D28 -0.92157 -0.00000 -0.00077 0.00029 -0.00048 -0.92205 D29 1.15189 -0.00000 -0.00066 0.00018 -0.00048 1.15141 D30 -3.02878 0.00000 -0.00064 0.00026 -0.00038 -3.02916 D31 1.11864 0.00000 -0.00066 0.00037 -0.00029 1.11835 D32 -3.09109 0.00000 -0.00055 0.00026 -0.00029 -3.09137 D33 -0.98857 0.00001 -0.00053 0.00034 -0.00019 -0.98876 D34 -3.07654 0.00000 -0.00007 0.00026 0.00019 -3.07635 D35 -0.96292 0.00001 0.00009 0.00036 0.00045 -0.96247 D36 1.13063 0.00001 0.00010 0.00032 0.00042 1.13106 D37 0.99355 -0.00001 -0.00005 0.00026 0.00021 0.99377 D38 3.10717 0.00000 0.00011 0.00036 0.00047 3.10764 D39 -1.08246 0.00000 0.00011 0.00033 0.00044 -1.08202 D40 -1.05203 -0.00001 -0.00005 0.00016 0.00011 -1.05192 D41 1.06159 -0.00000 0.00011 0.00026 0.00037 1.06196 D42 -3.12804 -0.00000 0.00011 0.00022 0.00033 -3.12770 D43 2.84617 -0.00001 0.00657 0.00068 0.00725 2.85343 D44 -1.38803 0.00002 0.00893 0.00126 0.01019 -1.37784 D45 0.59015 0.00001 0.00755 0.00129 0.00884 0.59899 D46 -0.29204 -0.00002 0.00543 0.00024 0.00568 -0.28636 D47 1.75695 0.00001 0.00780 0.00082 0.00861 1.76556 D48 -2.54806 0.00000 0.00641 0.00085 0.00727 -2.54080 D49 2.38783 -0.00003 -0.00826 -0.00261 -0.01086 2.37697 D50 -1.93149 -0.00003 -0.00894 -0.00264 -0.01158 -1.94307 D51 0.18738 0.00002 -0.00676 -0.00131 -0.00807 0.17931 D52 -0.75716 -0.00002 -0.00711 -0.00217 -0.00928 -0.76644 D53 1.20670 -0.00002 -0.00780 -0.00220 -0.01000 1.19670 D54 -2.95761 0.00003 -0.00562 -0.00087 -0.00649 -2.96410 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.024622 0.001800 NO RMS Displacement 0.005044 0.001200 NO Predicted change in Energy=-5.761368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064003 -0.085759 -0.080144 2 6 0 -0.006346 -0.095470 1.490239 3 6 0 1.426621 -0.049541 2.056549 4 6 0 2.340843 -1.149505 1.522802 5 1 0 3.320927 -1.094692 2.003958 6 1 0 1.899490 -2.126617 1.752744 7 1 0 2.488221 -1.080018 0.442184 8 6 0 1.357623 -0.065129 3.585577 9 1 0 2.358704 0.033520 4.013685 10 1 0 0.729559 0.744666 3.967031 11 1 0 0.934584 -1.020378 3.917168 12 17 0 2.176831 1.590320 1.562579 13 1 0 -0.573204 0.749445 1.888950 14 1 0 -0.474258 -1.015125 1.857734 15 6 0 -1.464460 0.003172 -0.504686 16 6 0 -2.128012 -1.165038 -1.085610 17 1 0 -3.216381 -1.093632 -1.104225 18 1 0 -1.771594 -1.195816 -2.134306 19 1 0 -1.777135 -2.100893 -0.638046 20 6 0 -2.211010 1.254996 -0.350560 21 1 0 -2.793097 1.455785 -1.260642 22 1 0 -2.976249 1.082329 0.426812 23 1 0 -1.595565 2.111179 -0.075728 24 1 0 0.412186 -0.983926 -0.476393 25 1 0 0.469638 0.813561 -0.414339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571471 0.000000 3 C 2.605519 1.541496 0.000000 4 C 3.079655 2.573197 1.526633 0.000000 5 H 4.101119 3.511851 2.164140 1.093197 0.000000 6 H 3.373409 2.797620 2.151778 1.096546 1.774390 7 H 2.788409 2.879343 2.189760 1.092833 1.769958 8 C 3.931788 2.500355 1.530664 2.529354 2.723248 9 H 4.758485 3.460908 2.169346 2.757602 2.497547 10 H 4.207015 2.716962 2.183255 3.486886 3.735248 11 H 4.224830 2.762388 2.155581 2.779788 3.059497 12 Cl 3.244860 2.759236 1.869750 2.745018 2.951790 13 H 2.198678 1.092786 2.160039 3.497391 4.310258 14 H 2.188014 1.095336 2.141313 2.838138 3.798834 15 C 1.466092 2.472964 3.862778 4.463149 5.513486 16 C 2.536915 3.504345 4.873696 5.174429 6.264288 17 H 3.464397 4.246399 5.712976 6.147124 7.238591 18 H 2.892693 4.179017 5.394978 5.503518 6.562714 19 H 2.703117 3.418627 4.661860 4.746803 5.829481 20 C 2.545661 3.173774 4.552840 5.478182 6.455007 21 H 3.349312 4.211855 5.574566 6.394719 7.385380 22 H 3.178461 3.367256 4.829331 5.869731 6.846987 23 H 2.678104 3.138020 4.283564 5.355620 6.226925 24 H 1.091088 2.198218 2.884085 2.782789 3.824289 25 H 1.097832 2.163403 2.786763 3.332800 4.197552 6 7 8 9 10 6 H 0.000000 7 H 1.777510 0.000000 8 C 2.811162 3.491299 0.000000 9 H 3.160527 3.743309 1.093239 0.000000 10 H 3.809996 4.341302 1.093499 1.778206 0.000000 11 H 2.615251 3.806948 1.096091 1.774298 1.777611 12 Cl 3.732118 2.912551 2.739367 2.909403 2.931060 13 H 3.795327 3.848687 2.696325 3.690953 2.452679 14 H 2.623188 3.283941 2.691417 3.711261 2.999196 15 C 4.576915 4.206370 4.969816 5.918884 5.035850 16 C 5.020125 4.863228 5.931226 6.897099 6.110799 17 H 5.949914 5.910504 6.631258 7.651475 6.683370 18 H 5.427007 4.979732 6.617213 7.507891 6.873685 19 H 4.385671 4.516895 5.640038 6.580234 5.965522 20 C 5.723234 5.306930 5.474582 6.435910 5.248712 21 H 6.628309 6.101002 6.559535 7.508823 6.343766 22 H 5.985672 5.876769 5.484242 6.513631 5.136164 23 H 5.789442 5.208577 5.182933 6.056089 4.859780 24 H 2.913223 2.272210 4.270555 4.998493 4.778365 25 H 3.922420 2.897232 4.190459 4.876929 4.389614 11 12 13 14 15 11 H 0.000000 12 Cl 3.728674 0.000000 13 H 3.085347 2.894181 0.000000 14 H 2.495222 3.728771 1.767618 0.000000 15 C 5.133796 4.477904 2.660969 2.756530 0.000000 16 C 5.867555 5.756438 3.864023 3.379445 1.463724 17 H 6.515387 6.588034 4.398002 4.037153 2.152128 18 H 6.631328 6.084371 4.626745 4.201441 2.046354 19 H 5.410259 5.839661 3.994944 3.017498 2.131346 20 C 5.769367 4.798510 2.820177 3.611969 1.465658 21 H 6.843735 5.717418 3.917496 4.605071 2.108751 22 H 5.647883 5.301156 2.832540 3.564662 2.077925 23 H 5.670231 4.145638 2.599904 3.843096 2.155200 24 H 4.424658 3.728019 3.093609 2.496979 2.120605 25 H 4.726675 2.725082 2.529184 3.065510 2.098959 16 17 18 19 20 16 C 0.000000 17 H 1.090869 0.000000 18 H 1.108036 1.777335 0.000000 19 H 1.095104 1.817506 1.748711 0.000000 20 C 2.530563 2.663613 3.062893 3.396010 0.000000 21 H 2.709555 2.589047 2.972834 3.750968 1.098813 22 H 2.838588 2.671431 3.633244 3.564365 1.104406 23 H 3.469432 3.735729 3.899352 4.253318 1.089659 24 H 2.618501 3.684116 2.749994 2.463102 3.451052 25 H 3.333653 4.207145 3.466843 3.686743 2.717500 21 22 23 24 25 21 H 0.000000 22 H 1.737963 0.000000 23 H 1.807664 1.793703 0.000000 24 H 4.103788 4.070219 3.710966 0.000000 25 H 3.431343 3.557233 2.462424 1.799476 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012892 0.144788 -0.603112 2 6 0 0.028525 0.289574 0.613268 3 6 0 -1.454662 0.373182 0.201713 4 6 0 -1.756959 1.474817 -0.811018 5 1 0 -2.829769 1.516599 -1.016967 6 1 0 -1.449490 2.441005 -0.393458 7 1 0 -1.234439 1.323378 -1.758817 8 6 0 -2.312965 0.513117 1.461343 9 1 0 -3.374957 0.508033 1.201886 10 1 0 -2.119328 -0.296306 2.170624 11 1 0 -2.082974 1.467133 1.949576 12 17 0 -1.913592 -1.256876 -0.590914 13 1 0 0.159770 -0.549846 1.300530 14 1 0 0.269315 1.208635 1.158344 15 6 0 2.372446 -0.059226 -0.093784 16 6 0 3.360126 1.016323 -0.194634 17 1 0 4.230252 0.881627 0.449364 18 1 0 3.706885 0.979238 -1.246360 19 1 0 2.903188 2.004936 -0.080168 20 6 0 2.753854 -1.334239 0.520238 21 1 0 3.742063 -1.643604 0.152642 22 1 0 2.914196 -1.140863 1.595696 23 1 0 2.017542 -2.127814 0.395984 24 1 0 0.957423 1.032220 -1.235458 25 1 0 0.701845 -0.747496 -1.161961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568551 0.6786798 0.6217108 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4193009355 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000636 0.000090 -0.000003 Ang= -0.07 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= 9093243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1351 1050. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1425 362. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495026783 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.000016818 0.000016506 -0.000020621 2 6 0.000013173 0.000012423 -0.000002762 3 6 -0.000052268 -0.000071466 0.000024056 4 6 0.000024469 0.000020019 -0.000015090 5 1 -0.000003841 -0.000006386 0.000001681 6 1 -0.000014047 -0.000004670 0.000009980 7 1 0.000001981 -0.000010194 0.000005134 8 6 0.000000191 0.000010677 -0.000007141 9 1 -0.000005186 0.000004266 0.000008526 10 1 0.000001292 0.000002315 0.000001539 11 1 -0.000007981 0.000005637 0.000011566 12 17 0.000027962 0.000038042 -0.000014565 13 1 -0.000001877 0.000004264 0.000000389 14 1 0.000006623 -0.000005746 -0.000002619 15 6 0.000004130 0.000031305 -0.000014552 16 6 0.000038128 -0.000048298 -0.000030436 17 1 -0.000006121 0.000005955 0.000001502 18 1 -0.000012319 0.000010171 0.000004800 19 1 -0.000018522 0.000014318 0.000014455 20 6 -0.000026818 -0.000054241 0.000056456 21 1 0.000012555 0.000004251 -0.000027942 22 1 0.000015230 0.000024649 -0.000020126 23 1 0.000021976 0.000015347 -0.000008488 24 1 -0.000016106 -0.000016151 0.000018233 25 1 -0.000019442 -0.000002991 0.000006026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071466 RMS 0.000020877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049454 RMS 0.000009923 Search for a local minimum. Step number 35 out of a maximum of 133 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 24 25 27 26 28 30 31 32 33 34 35 DE= -1.21D-06 DEPred=-5.76D-07 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 3.5596D-01 9.9559D-02 Trust test= 2.10D+00 RLast= 3.32D-02 DXMaxT set to 2.12D-01 ITU= 1 0 0 1 1 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00027 0.00084 0.00225 0.00262 0.00304 Eigenvalues --- 0.00424 0.00513 0.01848 0.03279 0.03653 Eigenvalues --- 0.03853 0.04851 0.04946 0.05095 0.05363 Eigenvalues --- 0.05466 0.05603 0.05688 0.05743 0.06073 Eigenvalues --- 0.07237 0.07502 0.07668 0.08127 0.08974 Eigenvalues --- 0.11512 0.12850 0.13401 0.14640 0.15355 Eigenvalues --- 0.15562 0.15655 0.15891 0.16022 0.16032 Eigenvalues --- 0.16081 0.16110 0.16171 0.16542 0.17347 Eigenvalues --- 0.18043 0.19560 0.20466 0.23794 0.24976 Eigenvalues --- 0.25302 0.28345 0.28602 0.29224 0.30107 Eigenvalues --- 0.30802 0.33194 0.34067 0.34336 0.34519 Eigenvalues --- 0.34629 0.34733 0.34776 0.34784 0.34811 Eigenvalues --- 0.34822 0.34851 0.34902 0.35158 0.35247 Eigenvalues --- 0.35556 0.35771 0.36129 0.39518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.93691654D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.29794 -0.23886 -0.05776 -0.07564 0.08068 RFO-DIIS coefs: -0.00436 -0.00200 0.00000 Iteration 1 RMS(Cart)= 0.00196557 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96965 -0.00000 -0.00021 0.00008 -0.00013 2.96952 R2 2.77051 -0.00001 0.00006 -0.00003 0.00003 2.77054 R3 2.06186 -0.00000 -0.00000 -0.00002 -0.00002 2.06183 R4 2.07460 -0.00001 0.00017 -0.00009 0.00008 2.07468 R5 2.91301 -0.00001 0.00001 -0.00005 -0.00004 2.91297 R6 2.06507 0.00000 -0.00000 0.00001 0.00001 2.06508 R7 2.06989 0.00000 -0.00002 0.00002 -0.00001 2.06988 R8 2.88492 0.00001 -0.00001 0.00003 0.00002 2.88494 R9 2.89254 0.00001 -0.00004 0.00005 0.00001 2.89254 R10 3.53331 0.00005 0.00008 0.00013 0.00021 3.53352 R11 2.06584 -0.00000 0.00000 -0.00001 -0.00000 2.06584 R12 2.07217 0.00001 0.00001 0.00001 0.00002 2.07219 R13 2.06515 -0.00000 0.00000 -0.00001 -0.00000 2.06515 R14 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R15 2.06641 -0.00000 0.00001 -0.00001 -0.00000 2.06641 R16 2.07131 0.00000 -0.00003 0.00003 0.00000 2.07131 R17 2.76604 0.00002 0.00004 0.00003 0.00007 2.76611 R18 2.76969 -0.00002 -0.00004 -0.00001 -0.00005 2.76965 R19 2.06144 0.00001 -0.00005 0.00002 -0.00003 2.06141 R20 2.09389 -0.00001 -0.00005 -0.00001 -0.00006 2.09382 R21 2.06945 -0.00001 0.00011 -0.00004 0.00007 2.06952 R22 2.07646 0.00002 0.00011 0.00005 0.00016 2.07661 R23 2.08702 -0.00002 -0.00007 -0.00007 -0.00014 2.08689 R24 2.05916 0.00002 -0.00003 0.00005 0.00002 2.05918 A1 1.90159 0.00002 0.00072 -0.00020 0.00052 1.90211 A2 1.91965 -0.00002 0.00012 -0.00000 0.00011 1.91976 A3 1.86652 -0.00000 -0.00010 -0.00006 -0.00016 1.86636 A4 1.94085 -0.00000 -0.00002 0.00011 0.00008 1.94093 A5 1.90338 -0.00001 -0.00046 -0.00010 -0.00056 1.90282 A6 1.93012 0.00002 -0.00025 0.00025 -0.00001 1.93011 A7 1.98345 0.00001 -0.00003 0.00008 0.00005 1.98350 A8 1.91856 -0.00000 0.00021 -0.00007 0.00014 1.91870 A9 1.90159 -0.00001 -0.00020 0.00006 -0.00014 1.90145 A10 1.90195 -0.00001 -0.00004 0.00005 0.00001 1.90195 A11 1.87430 -0.00001 0.00013 -0.00018 -0.00005 1.87425 A12 1.88090 0.00001 -0.00008 0.00006 -0.00002 1.88088 A13 1.98972 0.00000 0.00004 0.00000 0.00004 1.98976 A14 1.90157 -0.00001 0.00012 -0.00002 0.00010 1.90167 A15 1.87765 0.00000 -0.00013 0.00007 -0.00006 1.87759 A16 1.94863 0.00001 -0.00011 0.00018 0.00007 1.94870 A17 1.87474 -0.00001 -0.00000 -0.00011 -0.00011 1.87463 A18 1.86599 -0.00000 0.00009 -0.00014 -0.00006 1.86594 A19 1.92504 0.00001 -0.00004 0.00008 0.00004 1.92508 A20 1.90466 -0.00001 0.00001 -0.00009 -0.00008 1.90457 A21 1.96131 0.00001 -0.00002 0.00005 0.00003 1.96134 A22 1.88939 0.00000 0.00001 -0.00001 0.00000 1.88939 A23 1.88717 -0.00001 0.00002 -0.00000 0.00002 1.88719 A24 1.89472 0.00000 0.00001 -0.00002 -0.00001 1.89471 A25 1.92728 0.00001 0.00004 0.00004 0.00007 1.92735 A26 1.94638 0.00000 0.00008 -0.00008 0.00000 1.94638 A27 1.90548 0.00001 -0.00015 0.00015 -0.00000 1.90548 A28 1.89918 -0.00001 0.00001 -0.00004 -0.00003 1.89916 A29 1.88977 -0.00001 -0.00000 -0.00001 -0.00001 1.88976 A30 1.89462 -0.00001 0.00002 -0.00006 -0.00004 1.89458 A31 2.09388 0.00001 -0.00011 0.00013 0.00002 2.09390 A32 2.10356 -0.00002 0.00010 -0.00019 -0.00009 2.10347 A33 2.08575 0.00002 0.00001 0.00006 0.00007 2.08582 A34 1.98977 -0.00001 0.00022 -0.00014 0.00008 1.98985 A35 1.82552 0.00000 0.00025 0.00011 0.00036 1.82588 A36 1.95476 -0.00000 -0.00039 0.00002 -0.00037 1.95438 A37 1.88241 -0.00000 0.00048 -0.00008 0.00040 1.88282 A38 1.96339 -0.00000 -0.00019 -0.00001 -0.00020 1.96319 A39 1.83383 0.00002 -0.00033 0.00013 -0.00020 1.83362 A40 1.91644 -0.00002 -0.00056 -0.00010 -0.00066 1.91579 A41 1.86860 0.00003 0.00043 0.00033 0.00076 1.86936 A42 1.99318 -0.00001 0.00015 -0.00015 -0.00000 1.99317 A43 1.81780 0.00000 -0.00018 0.00014 -0.00004 1.81776 A44 1.94391 0.00000 -0.00032 -0.00008 -0.00041 1.94351 A45 1.91417 -0.00000 0.00050 -0.00010 0.00040 1.91457 D1 -3.04430 0.00000 0.00110 0.00022 0.00132 -3.04298 D2 -0.90755 0.00000 0.00118 0.00030 0.00147 -0.90608 D3 1.14991 0.00001 0.00109 0.00036 0.00145 1.15136 D4 1.10735 0.00000 0.00059 0.00022 0.00081 1.10816 D5 -3.03909 0.00001 0.00067 0.00029 0.00096 -3.03813 D6 -0.98163 0.00001 0.00058 0.00036 0.00094 -0.98069 D7 -0.98932 -0.00001 0.00088 -0.00003 0.00085 -0.98847 D8 1.14743 -0.00000 0.00096 0.00004 0.00100 1.14843 D9 -3.07829 -0.00000 0.00087 0.00010 0.00098 -3.07732 D10 -1.87582 0.00000 -0.00229 0.00003 -0.00226 -1.87808 D11 1.26395 0.00000 -0.00170 -0.00003 -0.00173 1.26221 D12 0.24285 -0.00001 -0.00168 -0.00004 -0.00172 0.24112 D13 -2.90057 -0.00001 -0.00109 -0.00010 -0.00120 -2.90177 D14 2.37582 0.00000 -0.00233 0.00027 -0.00206 2.37376 D15 -0.76760 0.00000 -0.00174 0.00021 -0.00153 -0.76913 D16 -0.95101 0.00001 0.00042 -0.00018 0.00024 -0.95077 D17 -3.14038 -0.00001 0.00045 -0.00041 0.00004 -3.14034 D18 1.12587 0.00000 0.00036 -0.00027 0.00009 1.12596 D19 -3.09690 0.00000 0.00021 -0.00019 0.00002 -3.09688 D20 0.99691 -0.00001 0.00023 -0.00042 -0.00018 0.99673 D21 -1.02002 -0.00000 0.00014 -0.00028 -0.00014 -1.02016 D22 1.15340 0.00001 0.00025 -0.00019 0.00006 1.15346 D23 -1.03598 -0.00001 0.00027 -0.00041 -0.00014 -1.03611 D24 -3.05291 -0.00000 0.00018 -0.00027 -0.00009 -3.05300 D25 -3.08630 0.00000 -0.00039 0.00001 -0.00038 -3.08668 D26 -1.01284 -0.00000 -0.00039 -0.00001 -0.00040 -1.01324 D27 1.08977 -0.00000 -0.00038 -0.00007 -0.00045 1.08933 D28 -0.92205 0.00000 -0.00029 0.00013 -0.00016 -0.92221 D29 1.15141 0.00000 -0.00029 0.00011 -0.00018 1.15123 D30 -3.02916 -0.00000 -0.00028 0.00005 -0.00023 -3.02939 D31 1.11835 0.00000 -0.00025 -0.00001 -0.00025 1.11810 D32 -3.09137 -0.00000 -0.00025 -0.00003 -0.00028 -3.09165 D33 -0.98876 -0.00000 -0.00024 -0.00009 -0.00032 -0.98908 D34 -3.07635 0.00000 -0.00022 0.00029 0.00006 -3.07628 D35 -0.96247 0.00000 -0.00013 0.00021 0.00009 -0.96238 D36 1.13106 0.00000 -0.00015 0.00019 0.00004 1.13109 D37 0.99377 -0.00000 -0.00028 0.00017 -0.00011 0.99365 D38 3.10764 -0.00001 -0.00018 0.00009 -0.00009 3.10755 D39 -1.08202 -0.00001 -0.00021 0.00007 -0.00014 -1.08216 D40 -1.05192 0.00000 -0.00027 0.00029 0.00001 -1.05191 D41 1.06196 0.00000 -0.00018 0.00021 0.00004 1.06199 D42 -3.12770 -0.00000 -0.00020 0.00019 -0.00001 -3.12771 D43 2.85343 -0.00000 0.00254 0.00002 0.00256 2.85599 D44 -1.37784 -0.00001 0.00340 -0.00007 0.00332 -1.37452 D45 0.59899 0.00001 0.00297 0.00014 0.00312 0.60211 D46 -0.28636 -0.00000 0.00196 0.00008 0.00204 -0.28432 D47 1.76556 -0.00001 0.00282 -0.00001 0.00280 1.76836 D48 -2.54080 0.00001 0.00239 0.00021 0.00259 -2.53820 D49 2.37697 -0.00001 -0.00352 -0.00015 -0.00367 2.37330 D50 -1.94307 -0.00000 -0.00377 0.00013 -0.00364 -1.94671 D51 0.17931 0.00001 -0.00274 0.00015 -0.00259 0.17672 D52 -0.76644 -0.00001 -0.00293 -0.00021 -0.00315 -0.76959 D53 1.19670 0.00000 -0.00318 0.00007 -0.00311 1.19359 D54 -2.96410 0.00001 -0.00216 0.00009 -0.00206 -2.96616 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009378 0.001800 NO RMS Displacement 0.001966 0.001200 NO Predicted change in Energy=-9.166138D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064683 -0.087342 -0.079591 2 6 0 -0.006435 -0.096160 1.490706 3 6 0 1.426681 -0.049414 2.056514 4 6 0 2.341262 -1.149137 1.522857 5 1 0 3.321604 -1.093494 2.003387 6 1 0 1.900570 -2.126353 1.753673 7 1 0 2.487935 -1.080244 0.442106 8 6 0 1.358339 -0.064233 3.585584 9 1 0 2.359527 0.035068 4.013290 10 1 0 0.730072 0.745474 3.966883 11 1 0 0.935826 -1.019483 3.917849 12 17 0 2.176049 1.590623 1.561441 13 1 0 -0.573535 0.748648 1.889315 14 1 0 -0.473797 -1.015876 1.858740 15 6 0 -1.465008 0.002678 -0.504387 16 6 0 -2.128810 -1.164450 -1.087292 17 1 0 -3.217023 -1.091640 -1.108434 18 1 0 -1.769614 -1.196126 -2.134978 19 1 0 -1.780377 -2.100730 -0.638615 20 6 0 -2.210891 1.254729 -0.349118 21 1 0 -2.789522 1.458124 -1.260923 22 1 0 -2.979091 1.081335 0.425061 23 1 0 -1.595405 2.109760 -0.070765 24 1 0 0.410912 -0.985913 -0.475602 25 1 0 0.469330 0.811591 -0.414366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571401 0.000000 3 C 2.605484 1.541475 0.000000 4 C 3.079581 2.573223 1.526643 0.000000 5 H 4.100984 3.511888 2.164176 1.093195 0.000000 6 H 3.373521 2.797768 2.151734 1.096556 1.774399 7 H 2.788167 2.879212 2.189791 1.092832 1.769966 8 C 3.931797 2.500428 1.530668 2.529426 2.723441 9 H 4.758513 3.460987 2.169404 2.757704 2.497790 10 H 4.207038 2.717029 2.183260 3.486940 3.735393 11 H 4.224859 2.762500 2.155584 2.779936 3.059833 12 Cl 3.244908 2.759253 1.869859 2.745009 2.951626 13 H 2.198727 1.092791 2.160028 3.497416 4.310291 14 H 2.187847 1.095333 2.141257 2.838156 3.798949 15 C 1.466106 2.473378 3.863003 4.463641 5.513817 16 C 2.536975 3.505965 4.875278 5.176355 6.266126 17 H 3.464734 4.249045 5.715516 6.149921 7.241345 18 H 2.891506 4.179032 5.394428 5.502841 6.561790 19 H 2.703672 3.420406 4.664422 4.750305 5.833087 20 C 2.545586 3.173244 4.551899 5.477678 6.454217 21 H 3.347948 4.211037 5.572650 6.393136 7.383246 22 H 3.180292 3.370279 4.832294 5.872506 6.849800 23 H 2.677769 3.135140 4.280228 5.353260 6.224140 24 H 1.091075 2.198227 2.884515 2.783295 3.824799 25 H 1.097873 2.163252 2.786233 3.331879 4.196467 6 7 8 9 10 6 H 0.000000 7 H 1.777512 0.000000 8 C 2.811094 3.491378 0.000000 9 H 3.160419 3.743496 1.093239 0.000000 10 H 3.809955 4.341358 1.093497 1.778189 0.000000 11 H 2.615253 3.807036 1.096093 1.774291 1.777586 12 Cl 3.732125 2.912682 2.739408 2.909464 2.931089 13 H 3.795422 3.848617 2.696338 3.690978 2.452691 14 H 2.623322 3.283725 2.691530 3.711374 2.999321 15 C 4.578070 4.206462 4.970274 5.919250 5.036108 16 C 5.023171 4.864204 5.933502 6.899271 6.112749 17 H 5.954163 5.911924 6.635006 7.655027 6.686807 18 H 5.427447 4.978103 6.617408 7.507785 6.873933 19 H 4.390111 4.519716 5.642934 6.583362 5.967733 20 C 5.723422 5.306326 5.473658 6.434819 5.247520 21 H 6.628215 6.098784 6.558273 7.507004 6.342347 22 H 5.988788 5.878868 5.487671 6.516971 5.139572 23 H 5.787493 5.206998 5.178778 6.051887 4.855072 24 H 2.913650 2.272688 4.270871 4.998965 4.778623 25 H 3.921780 2.896092 4.190107 4.876470 4.389499 11 12 13 14 15 11 H 0.000000 12 Cl 3.728736 0.000000 13 H 3.085355 2.894241 0.000000 14 H 2.495393 3.728795 1.767606 0.000000 15 C 5.134686 4.477333 2.661016 2.757593 0.000000 16 C 5.870643 5.756563 3.865101 3.382343 1.463761 17 H 6.520344 6.588474 4.400135 4.041677 2.152199 18 H 6.632294 6.082576 4.626844 4.202548 2.046641 19 H 5.413707 5.841201 3.995729 3.020072 2.131149 20 C 5.768958 4.796696 2.819155 3.612171 1.465634 21 H 6.843715 5.713159 3.916369 4.606034 2.108319 22 H 5.651512 5.303414 2.835740 3.567945 2.078419 23 H 5.666422 4.142157 2.595912 3.840651 2.155187 24 H 4.424825 3.728779 3.093649 2.496549 2.120664 25 H 4.726366 2.724626 2.529520 3.065311 2.098597 16 17 18 19 20 16 C 0.000000 17 H 1.090851 0.000000 18 H 1.108004 1.777555 0.000000 19 H 1.095142 1.817400 1.748578 0.000000 20 C 2.530625 2.663515 3.064426 3.395328 0.000000 21 H 2.710089 2.589847 2.974765 3.751144 1.098896 22 H 2.837911 2.670213 3.633657 3.562844 1.104333 23 H 3.469625 3.735688 3.901308 4.252634 1.089670 24 H 2.618440 3.684232 2.748165 2.463967 3.451133 25 H 3.332852 4.206331 3.464723 3.686880 2.717391 21 22 23 24 25 21 H 0.000000 22 H 1.737943 0.000000 23 H 1.807490 1.793903 0.000000 24 H 4.102782 4.071465 3.711118 0.000000 25 H 3.428524 3.559355 2.463014 1.799495 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013005 0.146634 -0.602238 2 6 0 0.028169 0.289944 0.613847 3 6 0 -1.454911 0.373124 0.201901 4 6 0 -1.757459 1.475187 -0.810304 5 1 0 -2.830177 1.516353 -1.016840 6 1 0 -1.450910 2.441304 -0.391877 7 1 0 -1.234273 1.324794 -1.757902 8 6 0 -2.313799 0.511681 1.461289 9 1 0 -3.375703 0.506199 1.201480 10 1 0 -2.119984 -0.298126 2.170079 11 1 0 -2.084513 1.465466 1.950309 12 17 0 -1.912728 -1.256723 -0.592061 13 1 0 0.159591 -0.549819 1.300665 14 1 0 0.268320 1.208788 1.159564 15 6 0 2.372486 -0.058940 -0.093301 16 6 0 3.361569 1.015297 -0.194915 17 1 0 4.232941 0.878517 0.446925 18 1 0 3.705580 0.979939 -1.247568 19 1 0 2.906066 2.004271 -0.077504 20 6 0 2.752518 -1.334457 0.520470 21 1 0 3.738716 -1.646254 0.149300 22 1 0 2.917236 -1.141456 1.595258 23 1 0 2.014085 -2.126430 0.398497 24 1 0 0.957999 1.034837 -1.233517 25 1 0 0.701934 -0.744923 -1.162315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568941 0.6786370 0.6217132 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4135663434 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000290 0.000053 0.000005 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1720. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1735 789. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 515. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1240 260. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495027114 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 0.000003913 0.000002380 -0.000006699 2 6 0.000011284 0.000001397 0.000002142 3 6 -0.000027567 -0.000041541 0.000018871 4 6 0.000006884 0.000009638 -0.000004956 5 1 -0.000005175 -0.000005152 0.000004512 6 1 -0.000008147 -0.000003326 0.000006754 7 1 0.000000610 -0.000007137 0.000006315 8 6 -0.000003636 0.000003175 -0.000010394 9 1 -0.000003564 0.000002770 0.000002623 10 1 0.000000098 0.000005461 -0.000001402 11 1 -0.000007852 0.000004007 0.000008668 12 17 0.000019797 0.000030313 -0.000011922 13 1 0.000003140 0.000002383 -0.000000500 14 1 0.000000290 -0.000001869 0.000001478 15 6 0.000010700 0.000007916 -0.000007299 16 6 0.000032468 -0.000034217 -0.000021303 17 1 -0.000005119 0.000005992 0.000001645 18 1 -0.000010991 0.000007897 0.000004097 19 1 -0.000014503 0.000009055 0.000011114 20 6 -0.000011868 -0.000013502 0.000018902 21 1 0.000007451 0.000003203 -0.000014505 22 1 0.000009641 0.000011636 -0.000012502 23 1 0.000008875 0.000008396 -0.000006517 24 1 -0.000008915 -0.000008726 0.000011320 25 1 -0.000007813 -0.000000149 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041541 RMS 0.000011989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038609 RMS 0.000005848 Search for a local minimum. Step number 36 out of a maximum of 133 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 24 25 27 26 28 30 31 32 33 34 35 36 DE= -3.32D-07 DEPred=-9.17D-08 R= 3.62D+00 Trust test= 3.62D+00 RLast= 1.17D-02 DXMaxT set to 2.12D-01 ITU= 0 1 0 0 1 1 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00030 0.00069 0.00216 0.00263 0.00309 Eigenvalues --- 0.00432 0.00512 0.01880 0.03191 0.03624 Eigenvalues --- 0.03840 0.04826 0.04972 0.05035 0.05364 Eigenvalues --- 0.05430 0.05587 0.05696 0.05705 0.05995 Eigenvalues --- 0.07077 0.07396 0.07671 0.08128 0.08954 Eigenvalues --- 0.11509 0.12808 0.13472 0.14164 0.15390 Eigenvalues --- 0.15568 0.15675 0.15892 0.15992 0.16026 Eigenvalues --- 0.16087 0.16120 0.16173 0.16589 0.17003 Eigenvalues --- 0.17939 0.19135 0.19588 0.23620 0.24769 Eigenvalues --- 0.25401 0.28281 0.28602 0.29286 0.30054 Eigenvalues --- 0.30807 0.33162 0.33941 0.34320 0.34554 Eigenvalues --- 0.34639 0.34733 0.34745 0.34782 0.34803 Eigenvalues --- 0.34828 0.34832 0.34864 0.34967 0.35201 Eigenvalues --- 0.35313 0.35674 0.36080 0.39461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.52092694D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.37949 -0.25382 -0.42959 0.27350 0.00884 RFO-DIIS coefs: 0.03104 -0.00946 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00135828 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96952 0.00000 -0.00015 0.00003 -0.00012 2.96940 R2 2.77054 -0.00001 0.00003 -0.00001 0.00001 2.77055 R3 2.06183 -0.00000 -0.00001 -0.00001 -0.00002 2.06181 R4 2.07468 -0.00000 0.00006 0.00001 0.00007 2.07475 R5 2.91297 -0.00001 -0.00006 -0.00002 -0.00008 2.91289 R6 2.06508 -0.00000 0.00000 -0.00001 -0.00000 2.06507 R7 2.06988 0.00000 0.00001 -0.00001 0.00000 2.06988 R8 2.88494 -0.00000 -0.00000 -0.00002 -0.00002 2.88492 R9 2.89254 -0.00000 0.00001 -0.00006 -0.00005 2.89249 R10 3.53352 0.00004 0.00010 0.00022 0.00032 3.53385 R11 2.06584 -0.00000 -0.00000 -0.00001 -0.00001 2.06583 R12 2.07219 0.00000 0.00000 0.00002 0.00002 2.07221 R13 2.06515 -0.00000 0.00000 -0.00001 -0.00001 2.06515 R14 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R15 2.06641 -0.00000 -0.00000 0.00000 -0.00000 2.06641 R16 2.07131 0.00000 0.00001 -0.00000 0.00001 2.07133 R17 2.76611 0.00001 0.00003 0.00004 0.00007 2.76617 R18 2.76965 0.00000 -0.00004 0.00003 -0.00000 2.76964 R19 2.06141 0.00001 -0.00002 0.00001 -0.00000 2.06141 R20 2.09382 -0.00001 -0.00002 -0.00004 -0.00005 2.09377 R21 2.06952 -0.00001 0.00004 -0.00001 0.00002 2.06954 R22 2.07661 0.00001 0.00007 0.00001 0.00009 2.07670 R23 2.08689 -0.00001 -0.00008 0.00000 -0.00008 2.08681 R24 2.05918 0.00001 0.00002 -0.00001 0.00001 2.05919 A1 1.90211 0.00001 0.00044 0.00005 0.00050 1.90261 A2 1.91976 -0.00001 0.00003 0.00002 0.00004 1.91980 A3 1.86636 -0.00000 -0.00005 -0.00003 -0.00007 1.86629 A4 1.94093 -0.00000 0.00001 0.00001 0.00002 1.94095 A5 1.90282 -0.00001 -0.00042 -0.00007 -0.00048 1.90234 A6 1.93011 0.00001 -0.00001 0.00001 -0.00000 1.93011 A7 1.98350 0.00001 0.00001 0.00003 0.00004 1.98355 A8 1.91870 0.00000 0.00011 0.00003 0.00014 1.91884 A9 1.90145 -0.00000 -0.00014 0.00003 -0.00011 1.90134 A10 1.90195 -0.00001 0.00001 -0.00005 -0.00004 1.90191 A11 1.87425 -0.00000 0.00003 -0.00005 -0.00001 1.87424 A12 1.88088 0.00000 -0.00002 0.00000 -0.00002 1.88086 A13 1.98976 0.00000 0.00001 0.00003 0.00004 1.98980 A14 1.90167 -0.00001 0.00006 -0.00001 0.00005 1.90172 A15 1.87759 0.00000 -0.00004 -0.00001 -0.00005 1.87754 A16 1.94870 0.00001 0.00004 0.00003 0.00007 1.94877 A17 1.87463 -0.00001 -0.00007 -0.00002 -0.00008 1.87454 A18 1.86594 -0.00000 -0.00002 -0.00002 -0.00004 1.86589 A19 1.92508 0.00000 0.00003 -0.00001 0.00002 1.92509 A20 1.90457 -0.00001 -0.00005 -0.00001 -0.00006 1.90451 A21 1.96134 0.00000 0.00003 -0.00000 0.00003 1.96137 A22 1.88939 0.00000 -0.00001 0.00000 -0.00000 1.88939 A23 1.88719 -0.00000 0.00001 0.00001 0.00002 1.88721 A24 1.89471 0.00000 -0.00002 0.00001 -0.00001 1.89471 A25 1.92735 0.00000 0.00005 -0.00001 0.00004 1.92739 A26 1.94638 -0.00000 -0.00000 -0.00002 -0.00002 1.94636 A27 1.90548 0.00001 0.00001 0.00001 0.00002 1.90550 A28 1.89916 -0.00000 -0.00001 -0.00000 -0.00002 1.89914 A29 1.88976 -0.00000 -0.00001 0.00002 0.00000 1.88976 A30 1.89458 -0.00000 -0.00003 0.00001 -0.00003 1.89455 A31 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A32 2.10347 -0.00001 -0.00002 -0.00001 -0.00003 2.10344 A33 2.08582 0.00000 0.00002 -0.00001 0.00001 2.08583 A34 1.98985 -0.00001 0.00004 -0.00009 -0.00005 1.98979 A35 1.82588 0.00000 0.00019 0.00003 0.00022 1.82610 A36 1.95438 0.00000 -0.00016 -0.00002 -0.00018 1.95420 A37 1.88282 -0.00000 0.00019 -0.00001 0.00018 1.88299 A38 1.96319 -0.00000 -0.00008 -0.00007 -0.00015 1.96303 A39 1.83362 0.00001 -0.00015 0.00020 0.00005 1.83367 A40 1.91579 -0.00001 -0.00036 0.00002 -0.00034 1.91544 A41 1.86936 0.00001 0.00043 -0.00007 0.00036 1.86972 A42 1.99317 -0.00000 0.00004 0.00001 0.00005 1.99322 A43 1.81776 0.00000 -0.00001 -0.00001 -0.00001 1.81774 A44 1.94351 -0.00000 -0.00020 -0.00004 -0.00024 1.94327 A45 1.91457 -0.00000 0.00012 0.00008 0.00020 1.91477 D1 -3.04298 0.00000 0.00106 0.00002 0.00108 -3.04189 D2 -0.90608 0.00000 0.00117 0.00000 0.00117 -0.90491 D3 1.15136 0.00000 0.00111 0.00004 0.00115 1.15251 D4 1.10816 0.00000 0.00075 -0.00004 0.00071 1.10887 D5 -3.03813 0.00000 0.00086 -0.00006 0.00080 -3.03733 D6 -0.98069 0.00000 0.00081 -0.00002 0.00078 -0.97991 D7 -0.98847 -0.00000 0.00078 -0.00005 0.00073 -0.98773 D8 1.14843 -0.00000 0.00088 -0.00007 0.00082 1.14925 D9 -3.07732 -0.00000 0.00083 -0.00003 0.00080 -3.07652 D10 -1.87808 0.00000 -0.00164 -0.00007 -0.00171 -1.87979 D11 1.26221 0.00000 -0.00135 -0.00000 -0.00135 1.26086 D12 0.24112 -0.00000 -0.00131 -0.00000 -0.00131 0.23981 D13 -2.90177 -0.00000 -0.00102 0.00006 -0.00095 -2.90272 D14 2.37376 -0.00000 -0.00160 -0.00003 -0.00163 2.37213 D15 -0.76913 -0.00000 -0.00131 0.00004 -0.00127 -0.77040 D16 -0.95077 0.00000 0.00020 0.00001 0.00021 -0.95056 D17 -3.14034 -0.00000 0.00008 -0.00004 0.00005 -3.14030 D18 1.12596 0.00000 0.00009 0.00000 0.00009 1.12605 D19 -3.09688 0.00000 0.00004 -0.00001 0.00002 -3.09686 D20 0.99673 -0.00000 -0.00007 -0.00006 -0.00014 0.99659 D21 -1.02016 -0.00000 -0.00006 -0.00002 -0.00009 -1.02025 D22 1.15346 0.00000 0.00004 0.00004 0.00008 1.15354 D23 -1.03611 -0.00000 -0.00007 -0.00001 -0.00008 -1.03619 D24 -3.05300 0.00000 -0.00006 0.00003 -0.00003 -3.05303 D25 -3.08668 0.00000 -0.00010 0.00005 -0.00005 -3.08673 D26 -1.01324 0.00000 -0.00012 0.00004 -0.00008 -1.01332 D27 1.08933 0.00000 -0.00015 0.00004 -0.00011 1.08922 D28 -0.92221 0.00000 0.00003 0.00008 0.00011 -0.92210 D29 1.15123 -0.00000 0.00001 0.00007 0.00007 1.15131 D30 -3.02939 -0.00000 -0.00003 0.00007 0.00004 -3.02934 D31 1.11810 0.00000 -0.00001 0.00006 0.00004 1.11814 D32 -3.09165 -0.00000 -0.00003 0.00004 0.00001 -3.09164 D33 -0.98908 -0.00000 -0.00007 0.00005 -0.00002 -0.98910 D34 -3.07628 0.00000 -0.00021 -0.00000 -0.00021 -3.07649 D35 -0.96238 -0.00000 -0.00020 -0.00002 -0.00022 -0.96260 D36 1.13109 -0.00000 -0.00023 -0.00002 -0.00025 1.13084 D37 0.99365 -0.00000 -0.00030 -0.00005 -0.00035 0.99330 D38 3.10755 -0.00000 -0.00029 -0.00007 -0.00036 3.10719 D39 -1.08216 -0.00000 -0.00032 -0.00007 -0.00039 -1.08255 D40 -1.05191 0.00000 -0.00023 -0.00003 -0.00026 -1.05217 D41 1.06199 -0.00000 -0.00022 -0.00005 -0.00027 1.06172 D42 -3.12771 -0.00000 -0.00025 -0.00005 -0.00030 -3.12801 D43 2.85599 -0.00000 0.00147 -0.00001 0.00146 2.85745 D44 -1.37452 -0.00001 0.00184 -0.00005 0.00179 -1.37273 D45 0.60211 0.00001 0.00169 0.00019 0.00188 0.60399 D46 -0.28432 -0.00000 0.00118 -0.00007 0.00111 -0.28321 D47 1.76836 -0.00001 0.00155 -0.00012 0.00143 1.76979 D48 -2.53820 0.00001 0.00140 0.00013 0.00153 -2.53667 D49 2.37330 -0.00000 -0.00201 -0.00001 -0.00202 2.37127 D50 -1.94671 -0.00000 -0.00197 -0.00005 -0.00202 -1.94873 D51 0.17672 0.00000 -0.00148 0.00002 -0.00147 0.17525 D52 -0.76959 -0.00000 -0.00172 0.00005 -0.00166 -0.77125 D53 1.19359 -0.00000 -0.00168 0.00002 -0.00166 1.19193 D54 -2.96616 0.00000 -0.00119 0.00008 -0.00111 -2.96727 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006031 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-3.232980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065194 -0.088634 -0.079103 2 6 0 -0.006485 -0.096736 1.491117 3 6 0 1.426722 -0.049320 2.056529 4 6 0 2.341609 -1.148814 1.522948 5 1 0 3.322059 -1.092640 2.003184 6 1 0 1.901346 -2.126125 1.754227 7 1 0 2.487929 -1.080235 0.442133 8 6 0 1.358851 -0.063545 3.585599 9 1 0 2.360143 0.036021 4.012997 10 1 0 0.730623 0.746260 3.966754 11 1 0 0.936500 -1.018688 3.918393 12 17 0 2.175422 1.590958 1.560597 13 1 0 -0.573750 0.747990 1.889662 14 1 0 -0.473429 -1.016494 1.859578 15 6 0 -1.465371 0.002276 -0.504222 16 6 0 -2.129384 -1.164016 -1.088647 17 1 0 -3.217495 -1.090168 -1.111321 18 1 0 -1.768559 -1.195930 -2.135735 19 1 0 -1.782630 -2.100697 -0.639475 20 6 0 -2.210758 1.254524 -0.348173 21 1 0 -2.787327 1.459637 -1.260954 22 1 0 -2.980709 1.080608 0.424088 23 1 0 -1.595238 2.108806 -0.067574 24 1 0 0.409891 -0.987566 -0.474873 25 1 0 0.469147 0.809958 -0.414396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571338 0.000000 3 C 2.605434 1.541435 0.000000 4 C 3.079488 2.573213 1.526634 0.000000 5 H 4.100905 3.511871 2.164177 1.093190 0.000000 6 H 3.373388 2.797760 2.151690 1.096567 1.774400 7 H 2.788081 2.879190 2.189799 1.092829 1.769974 8 C 3.931739 2.500420 1.530641 2.529456 2.723464 9 H 4.758475 3.460987 2.169407 2.757630 2.497701 10 H 4.207057 2.717122 2.183223 3.486943 3.735331 11 H 4.224733 2.762406 2.155581 2.780184 3.060129 12 Cl 3.244997 2.759322 1.870030 2.745066 2.951670 13 H 2.198773 1.092790 2.159962 3.497379 4.310235 14 H 2.187707 1.095333 2.141212 2.838180 3.798966 15 C 1.466113 2.473768 3.863200 4.464026 5.514110 16 C 2.537027 3.507273 4.876532 5.177879 6.267594 17 H 3.464902 4.250903 5.717288 6.151946 7.243335 18 H 2.890899 4.179377 5.394406 5.502878 6.561685 19 H 2.704071 3.421984 4.666533 4.753052 5.835895 20 C 2.545568 3.172966 4.551249 5.477332 6.453690 21 H 3.347226 4.210614 5.571432 6.392191 7.381958 22 H 3.181283 3.372047 4.833948 5.874086 6.851382 23 H 2.677669 3.133380 4.278033 5.351692 6.222306 24 H 1.091064 2.198195 2.884830 2.783670 3.825248 25 H 1.097911 2.163168 2.785817 3.331096 4.195673 6 7 8 9 10 6 H 0.000000 7 H 1.777514 0.000000 8 C 2.811131 3.491397 0.000000 9 H 3.160287 3.743452 1.093237 0.000000 10 H 3.810047 4.341332 1.093496 1.778177 0.000000 11 H 2.615522 3.807244 1.096098 1.774295 1.777573 12 Cl 3.732200 2.912713 2.739489 2.909677 2.930964 13 H 3.795389 3.848587 2.696246 3.690960 2.452694 14 H 2.623344 3.283726 2.691563 3.711352 2.999539 15 C 4.578807 4.206661 4.970634 5.919542 5.036421 16 C 5.025372 4.865170 5.935267 6.900921 6.114399 17 H 5.957105 5.913135 6.637616 7.657479 6.689316 18 H 5.428193 4.977597 6.617904 7.508049 6.874474 19 H 4.393420 4.522045 5.645365 6.585866 5.969837 20 C 5.723484 5.305972 5.473023 6.434104 5.246776 21 H 6.628171 6.097522 6.557435 7.505844 6.341436 22 H 5.990565 5.880100 5.489629 6.518906 5.141620 23 H 5.786164 5.205961 5.176043 6.049176 4.852006 24 H 2.913699 2.273263 4.271039 4.999219 4.778815 25 H 3.921059 2.895159 4.189814 4.876131 4.389408 11 12 13 14 15 11 H 0.000000 12 Cl 3.728858 0.000000 13 H 3.085086 2.894275 0.000000 14 H 2.495320 3.728888 1.767589 0.000000 15 C 5.135258 4.476915 2.661157 2.758513 0.000000 16 C 5.872921 5.756711 3.866016 3.384668 1.463797 17 H 6.523710 6.588712 4.401603 4.044943 2.152194 18 H 6.633342 6.081497 4.627117 4.203818 2.046816 19 H 5.416509 5.842500 3.996616 3.022378 2.131065 20 C 5.768562 4.795327 2.818559 3.612478 1.465632 21 H 6.843582 5.710278 3.915705 4.606850 2.108106 22 H 5.653471 5.304508 2.837604 3.570003 2.078656 23 H 5.663819 4.139684 2.593459 3.839254 2.155226 24 H 4.424824 3.729480 3.093659 2.496147 2.120674 25 H 4.726037 2.724322 2.529853 3.065181 2.098281 16 17 18 19 20 16 C 0.000000 17 H 1.090850 0.000000 18 H 1.107975 1.777646 0.000000 19 H 1.095155 1.817318 1.748598 0.000000 20 C 2.530664 2.663362 3.065232 3.394946 0.000000 21 H 2.710375 2.590162 2.975763 3.751216 1.098941 22 H 2.837509 2.669423 3.633818 3.561918 1.104292 23 H 3.469765 3.735581 3.902386 4.252305 1.089678 24 H 2.618353 3.684226 2.747276 2.464407 3.451206 25 H 3.332199 4.205653 3.463225 3.686878 2.717336 21 22 23 24 25 21 H 0.000000 22 H 1.737938 0.000000 23 H 1.807389 1.794005 0.000000 24 H 4.102308 4.072057 3.711329 0.000000 25 H 3.426860 3.560593 2.463530 1.799518 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013075 0.148097 -0.601508 2 6 0 0.027848 0.290326 0.614305 3 6 0 -1.455119 0.373126 0.202026 4 6 0 -1.757854 1.475422 -0.809857 5 1 0 -2.830526 1.516232 -1.016672 6 1 0 -1.451822 2.441498 -0.390930 7 1 0 -1.234322 1.325644 -1.757357 8 6 0 -2.314440 0.510699 1.461193 9 1 0 -3.376266 0.505146 1.201070 10 1 0 -2.120669 -0.299518 2.169525 11 1 0 -2.085518 1.464212 1.950927 12 17 0 -1.912068 -1.256705 -0.592871 13 1 0 0.159355 -0.549659 1.300833 14 1 0 0.267501 1.209028 1.160482 15 6 0 2.372519 -0.058721 -0.092955 16 6 0 3.362707 1.014488 -0.195183 17 1 0 4.234792 0.876207 0.445363 18 1 0 3.705097 0.979898 -1.248360 19 1 0 2.908381 2.003802 -0.075987 20 6 0 2.751535 -1.334625 0.520636 21 1 0 3.736485 -1.648043 0.147385 22 1 0 2.918849 -1.141815 1.595015 23 1 0 2.011725 -2.125540 0.400082 24 1 0 0.958462 1.036910 -1.231943 25 1 0 0.702003 -0.742888 -1.162569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568770 0.6785989 0.6217022 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4058183813 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000044 0.000004 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9093243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 260. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1741 1639. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 260. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1741 1639. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495027287 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 -0.000002118 -0.000002261 -0.000004270 2 6 0.000002607 0.000001570 0.000002335 3 6 -0.000004685 -0.000011380 0.000004891 4 6 -0.000002624 -0.000000111 0.000002148 5 1 -0.000002498 -0.000004522 0.000004985 6 1 -0.000003511 -0.000000903 0.000005258 7 1 -0.000001001 -0.000006008 0.000004741 8 6 -0.000004011 0.000004606 -0.000001508 9 1 -0.000002282 0.000002461 0.000001872 10 1 -0.000001262 0.000005022 -0.000001541 11 1 -0.000004943 0.000003867 0.000004621 12 17 0.000005815 0.000003643 -0.000003173 13 1 0.000000639 0.000003578 -0.000004142 14 1 -0.000001753 0.000002200 0.000002747 15 6 0.000008475 -0.000006181 -0.000000653 16 6 0.000007921 -0.000006169 -0.000005500 17 1 -0.000001582 0.000002504 -0.000000461 18 1 -0.000003004 -0.000000890 0.000001116 19 1 -0.000005022 0.000002349 0.000004682 20 6 -0.000001021 0.000002663 -0.000003117 21 1 0.000004595 0.000001266 -0.000006321 22 1 0.000004820 0.000005811 -0.000007075 23 1 0.000004586 0.000001809 -0.000005759 24 1 -0.000000913 -0.000003296 0.000004063 25 1 0.000002774 -0.000001627 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011380 RMS 0.000004044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007213 RMS 0.000001525 Search for a local minimum. Step number 37 out of a maximum of 133 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 24 25 27 26 28 30 31 32 33 34 35 36 37 DE= -1.73D-07 DEPred=-3.23D-08 R= 5.34D+00 Trust test= 5.34D+00 RLast= 7.27D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 0 0 1 1 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00030 0.00072 0.00216 0.00261 0.00306 Eigenvalues --- 0.00427 0.00504 0.01884 0.03114 0.03626 Eigenvalues --- 0.03825 0.04804 0.04974 0.05043 0.05365 Eigenvalues --- 0.05406 0.05551 0.05641 0.05695 0.05913 Eigenvalues --- 0.06770 0.07328 0.07681 0.08124 0.08960 Eigenvalues --- 0.11672 0.12771 0.13448 0.13700 0.15387 Eigenvalues --- 0.15569 0.15688 0.15887 0.15977 0.16028 Eigenvalues --- 0.16090 0.16117 0.16172 0.16535 0.16734 Eigenvalues --- 0.18002 0.18638 0.19589 0.23636 0.24796 Eigenvalues --- 0.25428 0.28267 0.28578 0.29348 0.30040 Eigenvalues --- 0.30714 0.33105 0.33883 0.34349 0.34521 Eigenvalues --- 0.34628 0.34632 0.34751 0.34779 0.34796 Eigenvalues --- 0.34826 0.34829 0.34850 0.34953 0.35217 Eigenvalues --- 0.35327 0.35642 0.36051 0.39531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.49704235D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71269 0.35290 -0.06559 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043404 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96940 0.00000 0.00003 0.00004 0.00006 2.96946 R2 2.77055 -0.00000 -0.00000 -0.00003 -0.00003 2.77052 R3 2.06181 -0.00000 0.00000 -0.00001 -0.00000 2.06181 R4 2.07475 0.00000 -0.00002 -0.00001 -0.00002 2.07473 R5 2.91289 -0.00000 0.00002 -0.00003 -0.00001 2.91288 R6 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R7 2.06988 0.00000 -0.00000 0.00000 0.00000 2.06988 R8 2.88492 -0.00000 0.00001 -0.00001 -0.00001 2.88491 R9 2.89249 -0.00000 0.00002 -0.00002 -0.00001 2.89248 R10 3.53385 0.00001 -0.00008 0.00014 0.00006 3.53390 R11 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06583 R12 2.07221 -0.00000 -0.00000 -0.00000 -0.00001 2.07220 R13 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R14 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R15 2.06641 -0.00000 -0.00000 0.00000 0.00000 2.06641 R16 2.07133 0.00000 -0.00000 0.00001 0.00000 2.07133 R17 2.76617 0.00000 -0.00001 0.00001 -0.00000 2.76617 R18 2.76964 0.00001 -0.00000 0.00004 0.00003 2.76968 R19 2.06141 0.00000 -0.00000 0.00001 0.00001 2.06142 R20 2.09377 -0.00000 0.00001 -0.00001 0.00001 2.09378 R21 2.06954 -0.00000 -0.00000 -0.00002 -0.00002 2.06952 R22 2.07670 0.00000 -0.00001 0.00002 0.00000 2.07670 R23 2.08681 -0.00000 0.00001 -0.00002 -0.00001 2.08680 R24 2.05919 0.00000 -0.00000 -0.00000 -0.00000 2.05919 A1 1.90261 0.00000 -0.00011 -0.00002 -0.00013 1.90248 A2 1.91980 -0.00000 -0.00001 -0.00007 -0.00008 1.91973 A3 1.86629 -0.00000 0.00001 -0.00000 0.00001 1.86630 A4 1.94095 0.00000 0.00000 -0.00001 -0.00001 1.94094 A5 1.90234 -0.00000 0.00010 0.00002 0.00012 1.90246 A6 1.93011 0.00000 -0.00000 0.00009 0.00009 1.93020 A7 1.98355 0.00000 -0.00001 0.00000 -0.00001 1.98354 A8 1.91884 -0.00000 -0.00003 0.00002 -0.00001 1.91883 A9 1.90134 0.00000 0.00002 -0.00001 0.00002 1.90136 A10 1.90191 0.00000 0.00001 -0.00001 -0.00000 1.90191 A11 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A12 1.88086 0.00000 0.00001 0.00000 0.00001 1.88086 A13 1.98980 0.00000 -0.00001 0.00003 0.00002 1.98982 A14 1.90172 -0.00000 -0.00001 -0.00001 -0.00002 1.90170 A15 1.87754 0.00000 0.00001 -0.00001 0.00000 1.87755 A16 1.94877 0.00000 -0.00002 0.00005 0.00003 1.94880 A17 1.87454 -0.00000 0.00002 -0.00003 -0.00001 1.87453 A18 1.86589 -0.00000 0.00001 -0.00003 -0.00002 1.86587 A19 1.92509 0.00000 -0.00000 0.00001 0.00000 1.92510 A20 1.90451 0.00000 0.00001 -0.00001 0.00000 1.90451 A21 1.96137 0.00000 -0.00001 0.00000 -0.00000 1.96136 A22 1.88939 -0.00000 0.00000 -0.00000 -0.00000 1.88939 A23 1.88721 -0.00000 -0.00001 0.00001 0.00000 1.88721 A24 1.89471 -0.00000 0.00000 -0.00000 -0.00000 1.89471 A25 1.92739 -0.00000 -0.00001 0.00000 -0.00001 1.92739 A26 1.94636 -0.00000 0.00001 -0.00002 -0.00001 1.94635 A27 1.90550 0.00000 -0.00001 0.00002 0.00002 1.90552 A28 1.89914 0.00000 0.00000 -0.00000 0.00000 1.89914 A29 1.88976 -0.00000 -0.00000 0.00000 0.00000 1.88976 A30 1.89455 -0.00000 0.00001 -0.00001 -0.00000 1.89455 A31 2.09392 0.00000 -0.00000 0.00003 0.00003 2.09394 A32 2.10344 -0.00000 0.00000 -0.00002 -0.00002 2.10342 A33 2.08583 -0.00000 0.00000 -0.00001 -0.00001 2.08582 A34 1.98979 -0.00000 0.00002 -0.00006 -0.00004 1.98976 A35 1.82610 0.00000 -0.00004 -0.00002 -0.00006 1.82604 A36 1.95420 -0.00000 0.00003 0.00004 0.00007 1.95427 A37 1.88299 -0.00000 -0.00002 -0.00006 -0.00009 1.88291 A38 1.96303 -0.00000 0.00003 -0.00001 0.00002 1.96305 A39 1.83367 0.00000 -0.00003 0.00013 0.00010 1.83377 A40 1.91544 0.00000 0.00006 -0.00006 -0.00000 1.91544 A41 1.86972 0.00000 -0.00005 0.00008 0.00003 1.86975 A42 1.99322 0.00000 -0.00001 0.00001 -0.00001 1.99322 A43 1.81774 -0.00000 0.00000 -0.00001 -0.00001 1.81773 A44 1.94327 -0.00000 0.00004 -0.00006 -0.00001 1.94326 A45 1.91477 -0.00000 -0.00003 0.00004 0.00001 1.91478 D1 -3.04189 0.00000 -0.00022 0.00020 -0.00003 -3.04192 D2 -0.90491 0.00000 -0.00024 0.00019 -0.00005 -0.90496 D3 1.15251 0.00000 -0.00024 0.00020 -0.00003 1.15248 D4 1.10887 -0.00000 -0.00015 0.00027 0.00012 1.10899 D5 -3.03733 -0.00000 -0.00017 0.00027 0.00010 -3.03723 D6 -0.97991 0.00000 -0.00016 0.00028 0.00011 -0.97979 D7 -0.98773 -0.00000 -0.00015 0.00021 0.00005 -0.98768 D8 1.14925 0.00000 -0.00017 0.00020 0.00003 1.14928 D9 -3.07652 0.00000 -0.00017 0.00021 0.00005 -3.07647 D10 -1.87979 -0.00000 0.00034 0.00028 0.00063 -1.87917 D11 1.26086 -0.00000 0.00027 0.00030 0.00057 1.26144 D12 0.23981 -0.00000 0.00026 0.00017 0.00044 0.24024 D13 -2.90272 -0.00000 0.00020 0.00019 0.00039 -2.90234 D14 2.37213 0.00000 0.00033 0.00029 0.00062 2.37275 D15 -0.77040 0.00000 0.00026 0.00030 0.00057 -0.76983 D16 -0.95056 0.00000 -0.00004 0.00012 0.00007 -0.95049 D17 -3.14030 -0.00000 -0.00001 0.00004 0.00003 -3.14026 D18 1.12605 -0.00000 -0.00002 0.00009 0.00007 1.12612 D19 -3.09686 0.00000 -0.00001 0.00010 0.00009 -3.09677 D20 0.99659 -0.00000 0.00003 0.00003 0.00006 0.99665 D21 -1.02025 0.00000 0.00002 0.00007 0.00009 -1.02016 D22 1.15354 0.00000 -0.00002 0.00011 0.00009 1.15363 D23 -1.03619 -0.00000 0.00001 0.00004 0.00005 -1.03614 D24 -3.05303 0.00000 0.00000 0.00008 0.00008 -3.05294 D25 -3.08673 0.00000 -0.00001 0.00004 0.00003 -3.08670 D26 -1.01332 0.00000 -0.00000 0.00003 0.00003 -1.01330 D27 1.08922 0.00000 0.00000 0.00002 0.00002 1.08924 D28 -0.92210 -0.00000 -0.00004 0.00008 0.00004 -0.92206 D29 1.15131 -0.00000 -0.00003 0.00007 0.00004 1.15135 D30 -3.02934 -0.00000 -0.00003 0.00006 0.00004 -3.02931 D31 1.11814 0.00000 -0.00003 0.00005 0.00002 1.11816 D32 -3.09164 0.00000 -0.00002 0.00004 0.00002 -3.09162 D33 -0.98910 -0.00000 -0.00002 0.00003 0.00002 -0.98909 D34 -3.07649 0.00000 0.00007 0.00003 0.00009 -3.07640 D35 -0.96260 0.00000 0.00007 0.00002 0.00008 -0.96252 D36 1.13084 0.00000 0.00007 0.00001 0.00008 1.13093 D37 0.99330 0.00000 0.00009 -0.00003 0.00006 0.99336 D38 3.10719 -0.00000 0.00010 -0.00005 0.00005 3.10724 D39 -1.08255 -0.00000 0.00010 -0.00005 0.00005 -1.08249 D40 -1.05217 0.00000 0.00008 -0.00000 0.00008 -1.05209 D41 1.06172 -0.00000 0.00008 -0.00001 0.00007 1.06179 D42 -3.12801 -0.00000 0.00009 -0.00002 0.00007 -3.12795 D43 2.85745 -0.00000 -0.00025 -0.00034 -0.00060 2.85686 D44 -1.37273 -0.00000 -0.00030 -0.00046 -0.00076 -1.37349 D45 0.60399 0.00000 -0.00034 -0.00031 -0.00065 0.60334 D46 -0.28321 -0.00000 -0.00018 -0.00036 -0.00055 -0.28376 D47 1.76979 -0.00000 -0.00023 -0.00048 -0.00071 1.76909 D48 -2.53667 0.00000 -0.00027 -0.00033 -0.00060 -2.53727 D49 2.37127 -0.00000 0.00034 -0.00041 -0.00007 2.37121 D50 -1.94873 0.00000 0.00034 -0.00041 -0.00007 -1.94880 D51 0.17525 -0.00000 0.00025 -0.00029 -0.00004 0.17521 D52 -0.77125 -0.00000 0.00027 -0.00039 -0.00012 -0.77137 D53 1.19193 0.00000 0.00027 -0.00039 -0.00012 1.19181 D54 -2.96727 -0.00000 0.00018 -0.00028 -0.00009 -2.96736 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002274 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.980239D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065087 -0.088495 -0.079209 2 6 0 -0.006496 -0.096812 1.491047 3 6 0 1.426664 -0.049364 2.056564 4 6 0 2.341722 -1.148637 1.522836 5 1 0 3.322120 -1.092462 2.003178 6 1 0 1.901547 -2.126045 1.753861 7 1 0 2.488136 -1.079809 0.442051 8 6 0 1.358661 -0.063855 3.585621 9 1 0 2.359899 0.035825 4.013119 10 1 0 0.730256 0.745780 3.966844 11 1 0 0.936446 -1.019124 3.918236 12 17 0 2.175245 1.591118 1.561009 13 1 0 -0.573845 0.747827 1.889654 14 1 0 -0.473397 -1.016651 1.859364 15 6 0 -1.465283 0.002327 -0.504232 16 6 0 -2.129467 -1.164156 -1.088074 17 1 0 -3.217606 -1.090430 -1.110117 18 1 0 -1.769339 -1.196043 -2.135407 19 1 0 -1.782334 -2.100741 -0.639027 20 6 0 -2.210567 1.254710 -0.348602 21 1 0 -2.787155 1.459541 -1.261436 22 1 0 -2.980508 1.081163 0.423744 23 1 0 -1.594956 2.109041 -0.068359 24 1 0 0.410008 -0.987416 -0.474988 25 1 0 0.469248 0.810144 -0.414344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571372 0.000000 3 C 2.605452 1.541430 0.000000 4 C 3.079478 2.573222 1.526630 0.000000 5 H 4.100909 3.511877 2.164176 1.093190 0.000000 6 H 3.373337 2.797764 2.151684 1.096563 1.774395 7 H 2.788075 2.879212 2.189793 1.092828 1.769974 8 C 3.931748 2.500395 1.530636 2.529475 2.723477 9 H 4.758483 3.460962 2.169399 2.757678 2.497751 10 H 4.207034 2.717045 2.183211 3.486950 3.735355 11 H 4.224773 2.762434 2.155590 2.780200 3.060108 12 Cl 3.245073 2.759347 1.870061 2.745074 2.951684 13 H 2.198793 1.092789 2.159956 3.497380 4.310232 14 H 2.187752 1.095335 2.141207 2.838233 3.798997 15 C 1.466098 2.473668 3.863122 4.463969 5.514064 16 C 2.537031 3.506865 4.876227 5.177705 6.267439 17 H 3.464826 4.250243 5.716724 6.151582 7.242971 18 H 2.891209 4.179365 5.394621 5.503255 6.562131 19 H 2.703973 3.421484 4.666051 4.752683 5.835523 20 C 2.545556 3.173145 4.551360 5.477380 6.453736 21 H 3.347197 4.210756 5.571552 6.392195 7.381983 22 H 3.181311 3.372167 4.833980 5.874193 6.851451 23 H 2.677644 3.133806 4.278340 5.351804 6.222421 24 H 1.091062 2.198169 2.884838 2.783669 3.825276 25 H 1.097898 2.163196 2.785819 3.331013 4.195617 6 7 8 9 10 6 H 0.000000 7 H 1.777510 0.000000 8 C 2.811173 3.491405 0.000000 9 H 3.160382 3.743476 1.093238 0.000000 10 H 3.810065 4.341324 1.093496 1.778178 0.000000 11 H 2.615571 3.807267 1.096100 1.774299 1.777572 12 Cl 3.732211 2.912700 2.739489 2.909619 2.930979 13 H 3.795411 3.848576 2.696240 3.690922 2.452632 14 H 2.623403 3.283815 2.691509 3.711325 2.999403 15 C 4.578700 4.206661 4.970507 5.919426 5.036233 16 C 5.025028 4.865250 5.934739 6.900474 6.113761 17 H 5.956559 5.913106 6.636718 7.656668 6.688259 18 H 5.428324 4.978241 6.617884 7.508160 6.874309 19 H 4.392896 4.521940 5.644679 6.585246 5.969074 20 C 5.723576 5.305932 5.473217 6.434240 5.246954 21 H 6.628150 6.097447 6.557628 7.506002 6.341652 22 H 5.990814 5.880153 5.489710 6.518918 5.141576 23 H 5.786360 5.205854 5.176572 6.049592 4.852623 24 H 2.913577 2.273348 4.271001 4.999220 4.778745 25 H 3.920943 2.895037 4.189827 4.876121 4.389428 11 12 13 14 15 11 H 0.000000 12 Cl 3.728874 0.000000 13 H 3.085164 2.894244 0.000000 14 H 2.495319 3.728912 1.767595 0.000000 15 C 5.135162 4.476933 2.661038 2.758394 0.000000 16 C 5.872308 5.756711 3.865553 3.384038 1.463795 17 H 6.522696 6.588509 4.400828 4.044001 2.152173 18 H 6.633186 6.082064 4.626981 4.203550 2.046771 19 H 5.415746 5.842295 3.996125 3.021675 2.131100 20 C 5.768874 4.795324 2.818790 3.612748 1.465650 21 H 6.843828 5.710422 3.915948 4.606994 2.108121 22 H 5.653778 5.304264 2.837610 3.570355 2.078685 23 H 5.664481 4.139746 2.594105 3.839786 2.155236 24 H 4.424766 3.729636 3.093633 2.496088 2.120652 25 H 4.726070 2.724402 2.529888 3.065209 2.098347 16 17 18 19 20 16 C 0.000000 17 H 1.090856 0.000000 18 H 1.107978 1.777597 0.000000 19 H 1.095142 1.817322 1.748656 0.000000 20 C 2.530673 2.663402 3.064889 3.395111 0.000000 21 H 2.710423 2.590470 2.975215 3.751356 1.098943 22 H 2.837485 2.669225 3.633435 3.562249 1.104286 23 H 3.469775 3.735621 3.902138 4.252416 1.089677 24 H 2.618405 3.684234 2.747739 2.464298 3.451161 25 H 3.332431 4.205850 3.463830 3.686917 2.717235 21 22 23 24 25 21 H 0.000000 22 H 1.737927 0.000000 23 H 1.807380 1.794005 0.000000 24 H 4.102189 4.072141 3.711236 0.000000 25 H 3.426871 3.560430 2.463286 1.799558 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013078 0.147873 -0.601738 2 6 0 0.027920 0.290539 0.614123 3 6 0 -1.455068 0.373223 0.201911 4 6 0 -1.757861 1.475103 -0.810402 5 1 0 -2.830552 1.515870 -1.017129 6 1 0 -1.451751 2.441340 -0.391913 7 1 0 -1.234425 1.324906 -1.757887 8 6 0 -2.314276 0.511288 1.461097 9 1 0 -3.376124 0.505570 1.201070 10 1 0 -2.120396 -0.298629 2.169743 11 1 0 -2.085360 1.465014 1.950423 12 17 0 -1.912141 -1.256941 -0.592304 13 1 0 0.159458 -0.549227 1.300911 14 1 0 0.267616 1.209418 1.159985 15 6 0 2.372480 -0.058744 -0.093033 16 6 0 3.362470 1.014681 -0.194886 17 1 0 4.234199 0.876701 0.446219 18 1 0 3.705577 0.979805 -1.247823 19 1 0 2.907898 2.003932 -0.076213 20 6 0 2.751649 -1.334690 0.520417 21 1 0 3.736682 -1.647899 0.147206 22 1 0 2.918845 -1.142033 1.594836 23 1 0 2.011982 -2.125707 0.399663 24 1 0 0.958468 1.036554 -1.232357 25 1 0 0.701929 -0.743255 -1.162503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568181 0.6786324 0.6216982 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4061071682 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000125 -0.000009 -0.000003 Ang= 0.01 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= 9093243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1740 1580. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1240 260. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495027215 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 -0.000000674 -0.000004393 0.000000944 2 6 -0.000000761 0.000001987 -0.000000520 3 6 0.000000470 -0.000003016 0.000001507 4 6 -0.000003065 -0.000000074 0.000003105 5 1 -0.000002589 -0.000003992 0.000004977 6 1 -0.000004864 -0.000003054 0.000006319 7 1 -0.000000899 -0.000005818 0.000004089 8 6 -0.000003230 0.000003431 0.000001479 9 1 -0.000002805 0.000001860 0.000002163 10 1 -0.000000663 0.000004936 -0.000000740 11 1 -0.000004374 0.000004664 0.000003447 12 17 0.000002157 -0.000002254 -0.000002507 13 1 0.000000284 0.000003753 -0.000003552 14 1 -0.000002218 0.000002663 0.000000641 15 6 0.000001942 0.000006262 0.000002772 16 6 0.000004511 -0.000002895 -0.000004334 17 1 -0.000000908 0.000001914 -0.000001610 18 1 -0.000001289 -0.000003100 0.000001927 19 1 -0.000002808 0.000000706 0.000002943 20 6 -0.000000735 -0.000003605 -0.000004352 21 1 0.000005980 0.000000129 -0.000006592 22 1 0.000003875 0.000005620 -0.000005026 23 1 0.000006499 0.000001540 -0.000006133 24 1 0.000002943 -0.000003837 0.000000530 25 1 0.000003224 -0.000003425 -0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000003372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003412 RMS 0.000000924 Search for a local minimum. Step number 38 out of a maximum of 133 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 24 25 27 26 28 30 31 32 33 34 35 36 37 38 DE= 7.25D-08 DEPred=-1.98D-09 R=-3.66D+01 Trust test=-3.66D+01 RLast= 2.13D-03 DXMaxT set to 1.06D-01 ITU= -1 0 0 1 0 0 1 1 1 -1 1 -1 -1 -1 -1 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00039 0.00091 0.00232 0.00294 0.00305 Eigenvalues --- 0.00425 0.00515 0.01893 0.02702 0.03632 Eigenvalues --- 0.03850 0.04466 0.04921 0.05041 0.05264 Eigenvalues --- 0.05366 0.05526 0.05608 0.05699 0.05847 Eigenvalues --- 0.06402 0.07290 0.07703 0.08058 0.08955 Eigenvalues --- 0.11603 0.12817 0.13161 0.13518 0.15343 Eigenvalues --- 0.15597 0.15638 0.15831 0.15977 0.16027 Eigenvalues --- 0.16095 0.16137 0.16166 0.16419 0.16662 Eigenvalues --- 0.18198 0.18516 0.19595 0.23942 0.25027 Eigenvalues --- 0.25242 0.28326 0.28581 0.29494 0.29959 Eigenvalues --- 0.31115 0.33083 0.33759 0.34340 0.34404 Eigenvalues --- 0.34569 0.34646 0.34757 0.34790 0.34801 Eigenvalues --- 0.34821 0.34834 0.34933 0.34960 0.35233 Eigenvalues --- 0.35325 0.35986 0.36155 0.39538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.63799819D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36578 0.77146 -0.28553 0.14830 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024647 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96946 -0.00000 -0.00004 0.00001 -0.00003 2.96943 R2 2.77052 -0.00000 0.00002 -0.00001 0.00001 2.77053 R3 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R4 2.07473 0.00000 0.00001 -0.00000 0.00001 2.07474 R5 2.91288 -0.00000 0.00000 -0.00001 -0.00001 2.91288 R6 2.06507 0.00000 -0.00000 0.00000 0.00000 2.06507 R7 2.06988 -0.00000 -0.00000 -0.00000 -0.00000 2.06988 R8 2.88491 -0.00000 0.00000 -0.00000 -0.00000 2.88491 R9 2.89248 0.00000 -0.00000 0.00000 -0.00000 2.89248 R10 3.53390 0.00000 -0.00002 0.00006 0.00004 3.53394 R11 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R12 2.07220 0.00000 0.00000 0.00000 0.00001 2.07221 R13 2.06514 0.00000 0.00000 -0.00000 -0.00000 2.06514 R14 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R15 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R16 2.07133 0.00000 -0.00000 0.00000 -0.00000 2.07133 R17 2.76617 0.00000 0.00000 0.00001 0.00001 2.76619 R18 2.76968 -0.00000 -0.00001 0.00000 -0.00001 2.76967 R19 2.06142 0.00000 -0.00000 0.00001 0.00000 2.06142 R20 2.09378 -0.00000 -0.00000 -0.00001 -0.00001 2.09376 R21 2.06952 -0.00000 0.00001 -0.00001 0.00000 2.06952 R22 2.07670 -0.00000 -0.00001 0.00000 -0.00001 2.07669 R23 2.08680 -0.00000 0.00002 -0.00001 0.00000 2.08680 R24 2.05919 0.00000 0.00000 0.00001 0.00001 2.05920 A1 1.90248 -0.00000 0.00007 -0.00001 0.00007 1.90255 A2 1.91973 0.00000 0.00004 0.00000 0.00004 1.91976 A3 1.86630 0.00000 0.00001 -0.00003 -0.00002 1.86627 A4 1.94094 0.00000 -0.00000 0.00002 0.00002 1.94096 A5 1.90246 0.00000 -0.00006 -0.00001 -0.00007 1.90239 A6 1.93020 -0.00000 -0.00005 0.00002 -0.00003 1.93016 A7 1.98354 -0.00000 0.00000 0.00001 0.00001 1.98355 A8 1.91883 -0.00000 0.00001 -0.00002 -0.00001 1.91882 A9 1.90136 0.00000 -0.00001 0.00000 -0.00000 1.90135 A10 1.90191 0.00000 -0.00000 0.00002 0.00001 1.90192 A11 1.87424 -0.00000 0.00001 -0.00002 -0.00001 1.87423 A12 1.88086 0.00000 -0.00001 0.00001 0.00000 1.88087 A13 1.98982 -0.00000 -0.00001 0.00001 -0.00000 1.98981 A14 1.90170 0.00000 0.00001 0.00001 0.00001 1.90172 A15 1.87755 -0.00000 0.00000 -0.00001 -0.00001 1.87753 A16 1.94880 0.00000 -0.00002 0.00004 0.00002 1.94882 A17 1.87453 0.00000 0.00001 -0.00003 -0.00001 1.87452 A18 1.86587 -0.00000 0.00002 -0.00003 -0.00001 1.86586 A19 1.92510 0.00000 -0.00001 0.00001 0.00001 1.92510 A20 1.90451 -0.00000 0.00000 -0.00001 -0.00001 1.90451 A21 1.96136 0.00000 0.00000 0.00001 0.00001 1.96137 A22 1.88939 -0.00000 0.00000 -0.00001 -0.00001 1.88938 A23 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A24 1.89471 -0.00000 0.00000 -0.00001 -0.00000 1.89470 A25 1.92739 0.00000 -0.00000 0.00001 0.00001 1.92739 A26 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A27 1.90552 0.00000 -0.00001 0.00002 0.00001 1.90553 A28 1.89914 -0.00000 0.00000 -0.00001 -0.00001 1.89913 A29 1.88976 -0.00000 0.00000 -0.00001 -0.00001 1.88976 A30 1.89455 -0.00000 0.00000 -0.00001 -0.00000 1.89454 A31 2.09394 -0.00000 -0.00002 0.00002 0.00000 2.09394 A32 2.10342 0.00000 0.00002 -0.00001 0.00001 2.10343 A33 2.08582 -0.00000 -0.00001 -0.00001 -0.00001 2.08581 A34 1.98976 -0.00000 0.00000 -0.00003 -0.00002 1.98973 A35 1.82604 0.00000 0.00001 0.00004 0.00005 1.82608 A36 1.95427 -0.00000 -0.00001 -0.00001 -0.00002 1.95425 A37 1.88291 -0.00000 0.00002 -0.00002 0.00000 1.88291 A38 1.96305 0.00000 -0.00000 -0.00002 -0.00002 1.96303 A39 1.83377 0.00000 -0.00003 0.00005 0.00003 1.83380 A40 1.91544 -0.00000 0.00005 -0.00001 0.00004 1.91548 A41 1.86975 0.00000 -0.00008 0.00005 -0.00003 1.86972 A42 1.99322 -0.00000 0.00001 -0.00002 -0.00001 1.99321 A43 1.81773 0.00000 0.00001 0.00002 0.00004 1.81777 A44 1.94326 0.00000 0.00004 -0.00002 0.00002 1.94328 A45 1.91478 -0.00000 -0.00004 -0.00002 -0.00005 1.91473 D1 -3.04192 -0.00000 -0.00003 0.00000 -0.00002 -3.04195 D2 -0.90496 0.00000 -0.00003 0.00002 -0.00001 -0.90497 D3 1.15248 0.00000 -0.00004 0.00002 -0.00002 1.15246 D4 1.10899 -0.00000 -0.00010 -0.00002 -0.00012 1.10888 D5 -3.03723 -0.00000 -0.00010 -0.00001 -0.00010 -3.03733 D6 -0.97979 -0.00000 -0.00010 -0.00001 -0.00011 -0.97990 D7 -0.98768 -0.00000 -0.00006 -0.00003 -0.00008 -0.98777 D8 1.14928 -0.00000 -0.00006 -0.00001 -0.00007 1.14921 D9 -3.07647 -0.00000 -0.00006 -0.00001 -0.00008 -3.07654 D10 -1.87917 -0.00000 -0.00030 -0.00002 -0.00032 -1.87949 D11 1.26144 -0.00000 -0.00029 -0.00001 -0.00031 1.26113 D12 0.24024 -0.00000 -0.00020 -0.00001 -0.00021 0.24003 D13 -2.90234 0.00000 -0.00020 -0.00000 -0.00020 -2.90254 D14 2.37275 0.00000 -0.00031 0.00002 -0.00029 2.37246 D15 -0.76983 0.00000 -0.00031 0.00003 -0.00028 -0.77011 D16 -0.95049 -0.00000 -0.00005 0.00001 -0.00004 -0.95053 D17 -3.14026 -0.00000 -0.00002 -0.00006 -0.00008 -3.14035 D18 1.12612 -0.00000 -0.00004 -0.00003 -0.00007 1.12605 D19 -3.09677 0.00000 -0.00006 0.00002 -0.00004 -3.09681 D20 0.99665 0.00000 -0.00003 -0.00005 -0.00008 0.99657 D21 -1.02016 0.00000 -0.00005 -0.00002 -0.00007 -1.02022 D22 1.15363 -0.00000 -0.00005 0.00001 -0.00005 1.15358 D23 -1.03614 -0.00000 -0.00002 -0.00006 -0.00008 -1.03623 D24 -3.05294 -0.00000 -0.00004 -0.00003 -0.00007 -3.05302 D25 -3.08670 -0.00000 0.00003 -0.00006 -0.00003 -3.08673 D26 -1.01330 -0.00000 0.00003 -0.00007 -0.00004 -1.01333 D27 1.08924 -0.00000 0.00004 -0.00008 -0.00004 1.08920 D28 -0.92206 0.00000 0.00001 -0.00001 0.00000 -0.92206 D29 1.15135 -0.00000 0.00001 -0.00002 -0.00000 1.15134 D30 -3.02931 -0.00000 0.00002 -0.00002 -0.00001 -3.02931 D31 1.11816 0.00000 0.00003 -0.00004 -0.00001 1.11815 D32 -3.09162 0.00000 0.00003 -0.00004 -0.00001 -3.09163 D33 -0.98909 0.00000 0.00003 -0.00005 -0.00001 -0.98910 D34 -3.07640 -0.00000 -0.00010 0.00004 -0.00006 -3.07646 D35 -0.96252 -0.00000 -0.00010 0.00003 -0.00006 -0.96258 D36 1.13093 -0.00000 -0.00009 0.00003 -0.00006 1.13087 D37 0.99336 0.00000 -0.00007 -0.00001 -0.00008 0.99328 D38 3.10724 0.00000 -0.00007 -0.00002 -0.00009 3.10716 D39 -1.08249 0.00000 -0.00006 -0.00002 -0.00008 -1.08258 D40 -1.05209 -0.00000 -0.00009 0.00001 -0.00007 -1.05216 D41 1.06179 -0.00000 -0.00008 0.00001 -0.00008 1.06171 D42 -3.12795 -0.00000 -0.00008 0.00001 -0.00008 -3.12802 D43 2.85686 0.00000 0.00020 -0.00002 0.00018 2.85704 D44 -1.37349 -0.00000 0.00023 -0.00003 0.00021 -1.37328 D45 0.60334 0.00000 0.00021 0.00005 0.00026 0.60360 D46 -0.28376 -0.00000 0.00020 -0.00003 0.00017 -0.28359 D47 1.76909 -0.00000 0.00023 -0.00004 0.00019 1.76928 D48 -2.53727 0.00000 0.00020 0.00004 0.00024 -2.53703 D49 2.37121 -0.00000 0.00031 -0.00002 0.00029 2.37150 D50 -1.94880 0.00000 0.00031 0.00003 0.00034 -1.94846 D51 0.17521 0.00000 0.00021 0.00003 0.00024 0.17546 D52 -0.77137 -0.00000 0.00031 -0.00001 0.00031 -0.77106 D53 1.19181 0.00000 0.00031 0.00004 0.00035 1.19216 D54 -2.96736 0.00000 0.00021 0.00004 0.00026 -2.96711 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.218248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5714 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4661 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5306 -DE/DX = 0.0 ! ! R10 R(3,12) 1.8701 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0932 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0966 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0932 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0961 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4638 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4656 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0909 -DE/DX = 0.0 ! ! R20 R(16,18) 1.108 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0951 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0989 -DE/DX = 0.0 ! ! R23 R(20,22) 1.1043 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.004 -DE/DX = 0.0 ! ! A2 A(2,1,24) 109.9922 -DE/DX = 0.0 ! ! A3 A(2,1,25) 106.931 -DE/DX = 0.0 ! ! A4 A(15,1,24) 111.2076 -DE/DX = 0.0 ! ! A5 A(15,1,25) 109.0028 -DE/DX = 0.0 ! ! A6 A(24,1,25) 110.5921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6484 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.941 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.9396 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.9713 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.386 -DE/DX = 0.0 ! ! A12 A(13,2,14) 107.7656 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0081 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9595 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.5755 -DE/DX = 0.0 ! ! A16 A(4,3,8) 111.6579 -DE/DX = 0.0 ! ! A17 A(4,3,12) 107.4026 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.9065 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2999 -DE/DX = 0.0 ! ! A20 A(3,4,6) 109.1206 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.3779 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2539 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1293 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5587 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.4312 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.5178 -DE/DX = 0.0 ! ! A27 A(3,8,11) 109.178 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.8128 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.2753 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.5495 -DE/DX = 0.0 ! ! A31 A(1,15,16) 119.9741 -DE/DX = 0.0 ! ! A32 A(1,15,20) 120.517 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.5089 -DE/DX = 0.0 ! ! A34 A(15,16,17) 114.0047 -DE/DX = 0.0 ! ! A35 A(15,16,18) 104.6242 -DE/DX = 0.0 ! ! A36 A(15,16,19) 111.9715 -DE/DX = 0.0 ! ! A37 A(17,16,18) 107.8825 -DE/DX = 0.0 ! ! A38 A(17,16,19) 112.4745 -DE/DX = 0.0 ! ! A39 A(18,16,19) 105.0672 -DE/DX = 0.0 ! ! A40 A(15,20,21) 109.7467 -DE/DX = 0.0 ! ! A41 A(15,20,22) 107.1287 -DE/DX = 0.0 ! ! A42 A(15,20,23) 114.2031 -DE/DX = 0.0 ! ! A43 A(21,20,22) 104.1484 -DE/DX = 0.0 ! ! A44 A(21,20,23) 111.3403 -DE/DX = 0.0 ! ! A45 A(22,20,23) 109.7088 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -174.2893 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -51.8503 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 66.0321 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 63.5406 -DE/DX = 0.0 ! ! D5 D(24,1,2,13) -174.0204 -DE/DX = 0.0 ! ! D6 D(24,1,2,14) -56.138 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -56.5901 -DE/DX = 0.0 ! ! D8 D(25,1,2,13) 65.849 -DE/DX = 0.0 ! ! D9 D(25,1,2,14) -176.2687 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -107.6683 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) 72.275 -DE/DX = 0.0 ! ! D12 D(24,1,15,16) 13.765 -DE/DX = 0.0 ! ! D13 D(24,1,15,20) -166.2917 -DE/DX = 0.0 ! ! D14 D(25,1,15,16) 135.9487 -DE/DX = 0.0 ! ! D15 D(25,1,15,20) -44.1079 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -54.4591 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -179.9239 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) 64.5219 -DE/DX = 0.0 ! ! D19 D(13,2,3,4) -177.4316 -DE/DX = 0.0 ! ! D20 D(13,2,3,8) 57.1036 -DE/DX = 0.0 ! ! D21 D(13,2,3,12) -58.4506 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) 66.0982 -DE/DX = 0.0 ! ! D23 D(14,2,3,8) -59.3666 -DE/DX = 0.0 ! ! D24 D(14,2,3,12) -174.9208 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -176.8549 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -58.0576 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 62.4088 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -52.8301 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 65.9673 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -173.5664 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 64.0659 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) -177.1368 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -56.6704 -DE/DX = 0.0 ! ! D34 D(2,3,8,9) -176.2647 -DE/DX = 0.0 ! ! D35 D(2,3,8,10) -55.1483 -DE/DX = 0.0 ! ! D36 D(2,3,8,11) 64.7974 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 56.9155 -DE/DX = 0.0 ! ! D38 D(4,3,8,10) 178.0319 -DE/DX = 0.0 ! ! D39 D(4,3,8,11) -62.0224 -DE/DX = 0.0 ! ! D40 D(12,3,8,9) -60.2804 -DE/DX = 0.0 ! ! D41 D(12,3,8,10) 60.836 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -179.2183 -DE/DX = 0.0 ! ! D43 D(1,15,16,17) 163.6858 -DE/DX = 0.0 ! ! D44 D(1,15,16,18) -78.695 -DE/DX = 0.0 ! ! D45 D(1,15,16,19) 34.569 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -16.2581 -DE/DX = 0.0 ! ! D47 D(20,15,16,18) 101.3611 -DE/DX = 0.0 ! ! D48 D(20,15,16,19) -145.3749 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 135.8601 -DE/DX = 0.0 ! ! D50 D(1,15,20,22) -111.658 -DE/DX = 0.0 ! ! D51 D(1,15,20,23) 10.039 -DE/DX = 0.0 ! ! D52 D(16,15,20,21) -44.1963 -DE/DX = 0.0 ! ! D53 D(16,15,20,22) 68.2856 -DE/DX = 0.0 ! ! D54 D(16,15,20,23) -170.0174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065087 -0.088495 -0.079209 2 6 0 -0.006496 -0.096812 1.491047 3 6 0 1.426664 -0.049364 2.056564 4 6 0 2.341722 -1.148637 1.522836 5 1 0 3.322120 -1.092462 2.003178 6 1 0 1.901547 -2.126045 1.753861 7 1 0 2.488136 -1.079809 0.442051 8 6 0 1.358661 -0.063855 3.585621 9 1 0 2.359899 0.035825 4.013119 10 1 0 0.730256 0.745780 3.966844 11 1 0 0.936446 -1.019124 3.918236 12 17 0 2.175245 1.591118 1.561009 13 1 0 -0.573845 0.747827 1.889654 14 1 0 -0.473397 -1.016651 1.859364 15 6 0 -1.465283 0.002327 -0.504232 16 6 0 -2.129467 -1.164156 -1.088074 17 1 0 -3.217606 -1.090430 -1.110117 18 1 0 -1.769339 -1.196043 -2.135407 19 1 0 -1.782334 -2.100741 -0.639027 20 6 0 -2.210567 1.254710 -0.348602 21 1 0 -2.787155 1.459541 -1.261436 22 1 0 -2.980508 1.081163 0.423744 23 1 0 -1.594956 2.109041 -0.068359 24 1 0 0.410008 -0.987416 -0.474988 25 1 0 0.469248 0.810144 -0.414344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571372 0.000000 3 C 2.605452 1.541430 0.000000 4 C 3.079478 2.573222 1.526630 0.000000 5 H 4.100909 3.511877 2.164176 1.093190 0.000000 6 H 3.373337 2.797764 2.151684 1.096563 1.774395 7 H 2.788075 2.879212 2.189793 1.092828 1.769974 8 C 3.931748 2.500395 1.530636 2.529475 2.723477 9 H 4.758483 3.460962 2.169399 2.757678 2.497751 10 H 4.207034 2.717045 2.183211 3.486950 3.735355 11 H 4.224773 2.762434 2.155590 2.780200 3.060108 12 Cl 3.245073 2.759347 1.870061 2.745074 2.951684 13 H 2.198793 1.092789 2.159956 3.497380 4.310232 14 H 2.187752 1.095335 2.141207 2.838233 3.798997 15 C 1.466098 2.473668 3.863122 4.463969 5.514064 16 C 2.537031 3.506865 4.876227 5.177705 6.267439 17 H 3.464826 4.250243 5.716724 6.151582 7.242971 18 H 2.891209 4.179365 5.394621 5.503255 6.562131 19 H 2.703973 3.421484 4.666051 4.752683 5.835523 20 C 2.545556 3.173145 4.551360 5.477380 6.453736 21 H 3.347197 4.210756 5.571552 6.392195 7.381983 22 H 3.181311 3.372167 4.833980 5.874193 6.851451 23 H 2.677644 3.133806 4.278340 5.351804 6.222421 24 H 1.091062 2.198169 2.884838 2.783669 3.825276 25 H 1.097898 2.163196 2.785819 3.331013 4.195617 6 7 8 9 10 6 H 0.000000 7 H 1.777510 0.000000 8 C 2.811173 3.491405 0.000000 9 H 3.160382 3.743476 1.093238 0.000000 10 H 3.810065 4.341324 1.093496 1.778178 0.000000 11 H 2.615571 3.807267 1.096100 1.774299 1.777572 12 Cl 3.732211 2.912700 2.739489 2.909619 2.930979 13 H 3.795411 3.848576 2.696240 3.690922 2.452632 14 H 2.623403 3.283815 2.691509 3.711325 2.999403 15 C 4.578700 4.206661 4.970507 5.919426 5.036233 16 C 5.025028 4.865250 5.934739 6.900474 6.113761 17 H 5.956559 5.913106 6.636718 7.656668 6.688259 18 H 5.428324 4.978241 6.617884 7.508160 6.874309 19 H 4.392896 4.521940 5.644679 6.585246 5.969074 20 C 5.723576 5.305932 5.473217 6.434240 5.246954 21 H 6.628150 6.097447 6.557628 7.506002 6.341652 22 H 5.990814 5.880153 5.489710 6.518918 5.141576 23 H 5.786360 5.205854 5.176572 6.049592 4.852623 24 H 2.913577 2.273348 4.271001 4.999220 4.778745 25 H 3.920943 2.895037 4.189827 4.876121 4.389428 11 12 13 14 15 11 H 0.000000 12 Cl 3.728874 0.000000 13 H 3.085164 2.894244 0.000000 14 H 2.495319 3.728912 1.767595 0.000000 15 C 5.135162 4.476933 2.661038 2.758394 0.000000 16 C 5.872308 5.756711 3.865553 3.384038 1.463795 17 H 6.522696 6.588509 4.400828 4.044001 2.152173 18 H 6.633186 6.082064 4.626981 4.203550 2.046771 19 H 5.415746 5.842295 3.996125 3.021675 2.131100 20 C 5.768874 4.795324 2.818790 3.612748 1.465650 21 H 6.843828 5.710422 3.915948 4.606994 2.108121 22 H 5.653778 5.304264 2.837610 3.570355 2.078685 23 H 5.664481 4.139746 2.594105 3.839786 2.155236 24 H 4.424766 3.729636 3.093633 2.496088 2.120652 25 H 4.726070 2.724402 2.529888 3.065209 2.098347 16 17 18 19 20 16 C 0.000000 17 H 1.090856 0.000000 18 H 1.107978 1.777597 0.000000 19 H 1.095142 1.817322 1.748656 0.000000 20 C 2.530673 2.663402 3.064889 3.395111 0.000000 21 H 2.710423 2.590470 2.975215 3.751356 1.098943 22 H 2.837485 2.669225 3.633435 3.562249 1.104286 23 H 3.469775 3.735621 3.902138 4.252416 1.089677 24 H 2.618405 3.684234 2.747739 2.464298 3.451161 25 H 3.332431 4.205850 3.463830 3.686917 2.717235 21 22 23 24 25 21 H 0.000000 22 H 1.737927 0.000000 23 H 1.807380 1.794005 0.000000 24 H 4.102189 4.072141 3.711236 0.000000 25 H 3.426871 3.560430 2.463286 1.799558 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013078 0.147873 -0.601738 2 6 0 0.027920 0.290539 0.614123 3 6 0 -1.455068 0.373223 0.201911 4 6 0 -1.757861 1.475103 -0.810402 5 1 0 -2.830552 1.515870 -1.017129 6 1 0 -1.451751 2.441340 -0.391913 7 1 0 -1.234425 1.324906 -1.757887 8 6 0 -2.314276 0.511288 1.461097 9 1 0 -3.376124 0.505570 1.201070 10 1 0 -2.120396 -0.298629 2.169743 11 1 0 -2.085360 1.465014 1.950423 12 17 0 -1.912141 -1.256941 -0.592304 13 1 0 0.159458 -0.549227 1.300911 14 1 0 0.267616 1.209418 1.159985 15 6 0 2.372480 -0.058744 -0.093033 16 6 0 3.362470 1.014681 -0.194886 17 1 0 4.234199 0.876701 0.446219 18 1 0 3.705577 0.979805 -1.247823 19 1 0 2.907898 2.003932 -0.076213 20 6 0 2.751649 -1.334690 0.520417 21 1 0 3.736682 -1.647899 0.147206 22 1 0 2.918845 -1.142033 1.594836 23 1 0 2.011982 -2.125707 0.399663 24 1 0 0.958468 1.036554 -1.232357 25 1 0 0.701929 -0.743255 -1.162503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568181 0.6786324 0.6216982 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53994 -10.34451 -10.28097 -10.24044 -10.23730 Alpha occ. eigenvalues -- -10.23438 -10.23420 -10.19515 -10.19494 -9.45639 Alpha occ. eigenvalues -- -7.21968 -7.21095 -7.21073 -0.90482 -0.87716 Alpha occ. eigenvalues -- -0.79580 -0.76559 -0.76053 -0.71086 -0.68805 Alpha occ. eigenvalues -- -0.58796 -0.56827 -0.52476 -0.51525 -0.49664 Alpha occ. eigenvalues -- -0.47982 -0.46579 -0.45190 -0.43949 -0.43610 Alpha occ. eigenvalues -- -0.42123 -0.41442 -0.41314 -0.39327 -0.38869 Alpha occ. eigenvalues -- -0.36826 -0.36524 -0.36107 -0.30974 -0.30640 Alpha virt. eigenvalues -- -0.15099 0.00028 0.05848 0.08339 0.10299 Alpha virt. eigenvalues -- 0.10639 0.11644 0.12136 0.12858 0.13409 Alpha virt. eigenvalues -- 0.14152 0.14690 0.15006 0.15898 0.16243 Alpha virt. eigenvalues -- 0.17102 0.17987 0.18687 0.20388 0.20917 Alpha virt. eigenvalues -- 0.21573 0.22426 0.23942 0.26484 0.30070 Alpha virt. eigenvalues -- 0.37362 0.41856 0.45402 0.45859 0.46695 Alpha virt. eigenvalues -- 0.47233 0.48530 0.49436 0.50558 0.52415 Alpha virt. eigenvalues -- 0.53615 0.54851 0.56767 0.58942 0.60191 Alpha virt. eigenvalues -- 0.63612 0.64848 0.67549 0.69008 0.69622 Alpha virt. eigenvalues -- 0.70410 0.71692 0.72527 0.73791 0.76655 Alpha virt. eigenvalues -- 0.80454 0.80684 0.81973 0.83874 0.85760 Alpha virt. eigenvalues -- 0.86410 0.87627 0.88308 0.88825 0.89233 Alpha virt. eigenvalues -- 0.89787 0.90101 0.90533 0.91675 0.91819 Alpha virt. eigenvalues -- 0.93476 0.93762 0.95103 0.96586 0.98344 Alpha virt. eigenvalues -- 1.00179 1.02762 1.04450 1.11060 1.18866 Alpha virt. eigenvalues -- 1.21381 1.26972 1.32847 1.34168 1.36883 Alpha virt. eigenvalues -- 1.37601 1.43156 1.46489 1.55680 1.59024 Alpha virt. eigenvalues -- 1.66494 1.71780 1.75015 1.75710 1.79473 Alpha virt. eigenvalues -- 1.81427 1.83614 1.86162 1.88263 1.90122 Alpha virt. eigenvalues -- 1.93498 1.95132 1.97853 2.00465 2.03199 Alpha virt. eigenvalues -- 2.06487 2.07159 2.09949 2.14382 2.18092 Alpha virt. eigenvalues -- 2.21694 2.22630 2.24486 2.25754 2.27821 Alpha virt. eigenvalues -- 2.31505 2.34736 2.37653 2.42873 2.47031 Alpha virt. eigenvalues -- 2.47956 2.49551 2.61929 2.67682 2.70613 Alpha virt. eigenvalues -- 2.75972 2.80398 4.04371 4.12103 4.21088 Alpha virt. eigenvalues -- 4.23720 4.27389 4.29181 4.39819 4.43286 Alpha virt. eigenvalues -- 4.57120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155893 0.304246 -0.031147 -0.004380 0.000077 -0.000558 2 C 0.304246 5.158219 0.345471 -0.056202 0.005096 -0.002969 3 C -0.031147 0.345471 4.999029 0.360571 -0.030118 -0.027872 4 C -0.004380 -0.056202 0.360571 5.161595 0.374848 0.364452 5 H 0.000077 0.005096 -0.030118 0.374848 0.522056 -0.025037 6 H -0.000558 -0.002969 -0.027872 0.364452 -0.025037 0.530671 7 H 0.002122 -0.006070 -0.029091 0.372769 -0.025895 -0.026157 8 C 0.004123 -0.057575 0.368121 -0.057605 -0.004552 -0.002883 9 H -0.000133 0.004991 -0.029384 -0.004354 0.003818 -0.000034 10 H 0.000019 -0.004912 -0.030133 0.004950 0.000010 -0.000059 11 H -0.000005 -0.003998 -0.027039 -0.003370 -0.000065 0.001904 12 Cl -0.011606 -0.069369 0.249343 -0.070023 -0.001248 0.005076 13 H -0.037868 0.374773 -0.030918 0.004810 -0.000126 -0.000010 14 H -0.035574 0.366773 -0.028482 -0.003098 -0.000068 0.001940 15 C 0.402878 -0.019946 0.002953 0.000290 -0.000003 -0.000054 16 C -0.051648 -0.001371 -0.000071 -0.000005 -0.000000 -0.000001 17 H 0.004115 -0.000202 0.000003 0.000000 0.000000 -0.000000 18 H -0.002955 0.000393 -0.000003 0.000000 -0.000000 0.000000 19 H -0.004003 -0.000348 -0.000015 0.000000 0.000000 0.000005 20 C -0.053103 -0.003912 -0.000059 -0.000001 0.000000 0.000000 21 H 0.002686 0.000327 -0.000001 0.000000 -0.000000 0.000000 22 H 0.000715 -0.000595 0.000020 -0.000000 0.000000 0.000000 23 H -0.004136 -0.000201 -0.000112 0.000002 -0.000000 -0.000000 24 H 0.374421 -0.026040 -0.004601 0.003797 -0.000085 0.000429 25 H 0.356879 -0.026992 -0.006834 -0.000704 -0.000041 0.000020 7 8 9 10 11 12 1 C 0.002122 0.004123 -0.000133 0.000019 -0.000005 -0.011606 2 C -0.006070 -0.057575 0.004991 -0.004912 -0.003998 -0.069369 3 C -0.029091 0.368121 -0.029384 -0.030133 -0.027039 0.249343 4 C 0.372769 -0.057605 -0.004354 0.004950 -0.003370 -0.070023 5 H -0.025895 -0.004552 0.003818 0.000010 -0.000065 -0.001248 6 H -0.026157 -0.002883 -0.000034 -0.000059 0.001904 0.005076 7 H 0.526857 0.004668 -0.000027 -0.000161 -0.000032 -0.001459 8 C 0.004668 5.147134 0.373678 0.373109 0.364418 -0.066426 9 H -0.000027 0.373678 0.523415 -0.025644 -0.025200 -0.001766 10 H -0.000161 0.373109 -0.025644 0.528826 -0.025980 -0.001276 11 H -0.000032 0.364418 -0.025200 -0.025980 0.532021 0.005113 12 Cl -0.001459 -0.066426 -0.001766 -0.001276 0.005113 17.078137 13 H -0.000084 -0.003835 -0.000045 0.004128 -0.000042 -0.001373 14 H 0.000081 -0.002583 -0.000033 -0.000090 0.002550 0.004781 15 C 0.000164 -0.000024 0.000001 -0.000001 -0.000010 -0.000163 16 C -0.000004 0.000000 -0.000000 0.000000 0.000000 -0.000019 17 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000002 19 H -0.000002 -0.000001 0.000000 0.000000 -0.000000 -0.000000 20 C -0.000002 -0.000005 0.000000 -0.000003 0.000000 -0.000004 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000003 22 H -0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000005 23 H 0.000001 0.000003 -0.000000 0.000000 -0.000000 0.000391 24 H 0.001770 0.000056 -0.000001 -0.000001 0.000001 0.000432 25 H 0.000700 0.000312 -0.000002 0.000003 -0.000013 0.014781 13 14 15 16 17 18 1 C -0.037868 -0.035574 0.402878 -0.051648 0.004115 -0.002955 2 C 0.374773 0.366773 -0.019946 -0.001371 -0.000202 0.000393 3 C -0.030918 -0.028482 0.002953 -0.000071 0.000003 -0.000003 4 C 0.004810 -0.003098 0.000290 -0.000005 0.000000 0.000000 5 H -0.000126 -0.000068 -0.000003 -0.000000 0.000000 -0.000000 6 H -0.000010 0.001940 -0.000054 -0.000001 -0.000000 0.000000 7 H -0.000084 0.000081 0.000164 -0.000004 -0.000000 0.000001 8 C -0.003835 -0.002583 -0.000024 0.000000 -0.000000 0.000000 9 H -0.000045 -0.000033 0.000001 -0.000000 0.000000 -0.000000 10 H 0.004128 -0.000090 -0.000001 0.000000 0.000000 0.000000 11 H -0.000042 0.002550 -0.000010 0.000000 0.000000 -0.000000 12 Cl -0.001373 0.004781 -0.000163 -0.000019 -0.000000 0.000002 13 H 0.513067 -0.026443 -0.006280 0.000149 0.000015 -0.000008 14 H -0.026443 0.511394 -0.003718 0.000909 -0.000051 -0.000016 15 C -0.006280 -0.003718 4.698237 0.396101 -0.030616 -0.012183 16 C 0.000149 0.000909 0.396101 5.181918 0.372915 0.337797 17 H 0.000015 -0.000051 -0.030616 0.372915 0.459809 -0.017398 18 H -0.000008 -0.000016 -0.012183 0.337797 -0.017398 0.437442 19 H 0.000006 0.000831 -0.025647 0.363351 -0.020913 -0.015523 20 C 0.004159 -0.000235 0.395047 -0.059933 -0.003521 0.000042 21 H 0.000019 -0.000017 -0.022585 -0.003511 0.001641 -0.000581 22 H -0.000277 0.000256 -0.016528 -0.003205 0.000824 0.000369 23 H 0.001123 0.000049 -0.029987 0.004356 0.000082 -0.000204 24 H 0.003609 -0.003522 -0.036960 -0.004679 0.000124 0.000497 25 H -0.002940 0.004001 -0.026955 0.003480 -0.000115 -0.000464 19 20 21 22 23 24 1 C -0.004003 -0.053103 0.002686 0.000715 -0.004136 0.374421 2 C -0.000348 -0.003912 0.000327 -0.000595 -0.000201 -0.026040 3 C -0.000015 -0.000059 -0.000001 0.000020 -0.000112 -0.004601 4 C 0.000000 -0.000001 0.000000 -0.000000 0.000002 0.003797 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000085 6 H 0.000005 0.000000 0.000000 0.000000 -0.000000 0.000429 7 H -0.000002 -0.000002 0.000000 -0.000000 0.000001 0.001770 8 C -0.000001 -0.000005 0.000000 -0.000003 0.000003 0.000056 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000001 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 12 Cl -0.000000 -0.000004 0.000003 -0.000005 0.000391 0.000432 13 H 0.000006 0.004159 0.000019 -0.000277 0.001123 0.003609 14 H 0.000831 -0.000235 -0.000017 0.000256 0.000049 -0.003522 15 C -0.025647 0.395047 -0.022585 -0.016528 -0.029987 -0.036960 16 C 0.363351 -0.059933 -0.003511 -0.003205 0.004356 -0.004679 17 H -0.020913 -0.003521 0.001641 0.000824 0.000082 0.000124 18 H -0.015523 0.000042 -0.000581 0.000369 -0.000204 0.000497 19 H 0.450277 0.003404 0.000165 -0.000368 -0.000111 0.002466 20 C 0.003404 5.184938 0.357904 0.344738 0.373025 0.004729 21 H 0.000165 0.357904 0.442456 -0.015081 -0.019853 -0.000138 22 H -0.000368 0.344738 -0.015081 0.440325 -0.018862 -0.000117 23 H -0.000111 0.373025 -0.019853 -0.018862 0.462757 0.000055 24 H 0.002466 0.004729 -0.000138 -0.000117 0.000055 0.486561 25 H 0.000231 -0.005569 -0.000261 0.000355 0.002713 -0.025237 25 1 C 0.356879 2 C -0.026992 3 C -0.006834 4 C -0.000704 5 H -0.000041 6 H 0.000020 7 H 0.000700 8 C 0.000312 9 H -0.000002 10 H 0.000003 11 H -0.000013 12 Cl 0.014781 13 H -0.002940 14 H 0.004001 15 C -0.026955 16 C 0.003480 17 H -0.000115 18 H -0.000464 19 H 0.000231 20 C -0.005569 21 H -0.000261 22 H 0.000355 23 H 0.002713 24 H -0.025237 25 H 0.471060 Mulliken charges: 1 1 C -0.371059 2 C -0.279585 3 C -0.049631 4 C -0.448341 5 H 0.181334 6 H 0.181137 7 H 0.179854 8 C -0.440131 9 H 0.180721 10 H 0.177216 11 H 0.179746 12 Cl -0.133320 13 H 0.204391 14 H 0.210367 15 C 0.335992 16 C -0.536532 17 H 0.233290 18 H 0.272791 19 H 0.246193 20 C -0.541638 21 H 0.256826 22 H 0.267440 23 H 0.228910 24 H 0.222436 25 H 0.241593 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092970 2 C 0.135172 3 C -0.049631 4 C 0.093985 8 C 0.097552 12 Cl -0.133320 15 C 0.335992 16 C 0.215742 20 C 0.211538 Electronic spatial extent (au): = 1972.4717 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.0507 Y= 2.5801 Z= 1.2487 Tot= 11.4164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0862 YY= -56.4238 ZZ= -57.7778 XY= -5.2017 XZ= -2.4985 YZ= -2.2892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3431 YY= -8.9946 ZZ= -10.3485 XY= -5.2017 XZ= -2.4985 YZ= -2.2892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 113.8979 YYY= 0.7398 ZZZ= 1.3047 XYY= 17.3685 XXY= 8.9493 XXZ= 3.8985 XZZ= 9.0246 YZZ= 0.0206 YYZ= 0.7197 XYZ= -4.3413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1387.4416 YYYY= -443.4362 ZZZZ= -298.6031 XXXY= -15.3403 XXXZ= -8.5042 YYYX= 0.5383 YYYZ= 3.7346 ZZZX= -0.2352 ZZZY= -5.2246 XXYY= -333.6035 XXZZ= -321.0161 YYZZ= -123.6631 XXYZ= -17.7897 YYXZ= 2.6904 ZZXY= -0.2141 N-N= 5.524061071682D+02 E-N=-2.910481392490D+03 KE= 7.698047035652D+02 B after Tr= 0.024654 -0.041495 -0.024963 Rot= 0.999962 0.001692 -0.003380 0.007827 Ang= 1.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,8,B9,3,A8,2,D7,0 H,8,B10,3,A9,2,D8,0 Cl,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 H,16,B16,15,A15,1,D14,0 H,16,B17,15,A16,1,D15,0 H,16,B18,15,A17,1,D16,0 C,15,B19,1,A18,2,D17,0 H,20,B20,15,A19,1,D18,0 H,20,B21,15,A20,1,D19,0 H,20,B22,15,A21,1,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.57137154 B2=1.54143047 B3=1.52662997 B4=1.09318961 B5=1.09656329 B6=1.09282755 B7=1.53063646 B8=1.0932379 B9=1.09349634 B10=1.09610008 B11=1.87006139 B12=1.0927892 B13=1.09533453 B14=1.46609823 B15=1.46379472 B16=1.0908559 B17=1.10797804 B18=1.09514245 B19=1.46564978 B20=1.09894336 B21=1.10428561 B22=1.08967656 B23=1.09106174 B24=1.09789813 A1=113.64835718 A2=114.00808202 A3=110.29989835 A4=109.12064766 A5=112.37790236 A6=108.9595208 A7=110.43118991 A8=111.51780049 A9=109.17804581 A10=107.57554826 A11=109.9409872 A12=108.93963207 A13=109.00395032 A14=119.97407695 A15=114.00473956 A16=104.62415913 A17=111.97146445 A18=120.51698209 A19=109.74673646 A20=107.12869338 A21=114.20305431 A22=109.99215936 A23=106.93102068 D1=-54.4590733 D2=-176.85492684 D3=-58.05755359 D4=62.40877454 D5=-179.92387529 D6=-176.26471836 D7=-55.14830195 D8=64.79741438 D9=64.52193043 D10=122.43902338 D11=-119.67860411 D12=-174.28931612 D13=-107.66834919 D14=163.68583483 D15=-78.69495766 D16=34.56898999 D17=72.2750057 D18=135.86008726 D19=-111.65802759 D20=10.03896214 D21=63.54058838 D22=-56.59006989 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C8H16Cl1(1+)\BESSELMAN\24-D ec-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C8H16Cl(+1) tertiary cation\\1,1\C,-0.0650866051,-0.088494 6613,-0.0792092984\C,-0.0064955052,-0.096812411,1.4910474974\C,1.42666 43836,-0.0493638221,2.0565643054\C,2.341722458,-1.1486373527,1.5228363 833\H,3.322120127,-1.0924618723,2.0031781867\H,1.9015473525,-2.1260445 056,1.7538605709\H,2.4881360131,-1.0798090258,0.4420506606\C,1.3586607 256,-0.0638554481,3.5856207027\H,2.3598990437,0.0358246029,4.013119030 8\H,0.7302556816,0.7457801491,3.9668444478\H,0.9364463153,-1.019123820 8,3.918235657\Cl,2.1752452555,1.5911180844,1.5610086643\H,-0.573845140 1,0.7478269394,1.8896538039\H,-0.4733970308,-1.0166514933,1.8593636178 \C,-1.4652834334,0.0023271172,-0.5042319553\C,-2.1294674894,-1.1641560 577,-1.0880739907\H,-3.2176058695,-1.0904297607,-1.1101169888\H,-1.769 3387365,-1.1960433168,-2.1354067046\H,-1.7823338577,-2.100741379,-0.63 90270491\C,-2.2105665179,1.2547095229,-0.348601917\H,-2.7871548405,1.4 595411789,-1.261436189\H,-2.9805078089,1.0811628733,0.4237442992\H,-1. 5949555569,2.1090407787,-0.0683587233\H,0.4100078066,-0.98741647,-0.47 49877761\H,0.4692483341,0.810143905,-0.4143439023\\Version=ES64L-G16Re vC.01\State=1-A\HF=-774.4950272\RMSD=6.661e-09\RMSF=3.372e-06\Dipole=- 3.6964338,-1.4129666,-2.1246319\Quadrupole=4.9708783,-7.1146894,2.1438 112,-2.4908011,11.415293,0.4407464\PG=C01 [X(C8H16Cl1)]\\@ The archive entry for this job was punched. HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 3 hours 37 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 18 minutes 33.7 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:26:24 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-13362/556344/Gau-13985.chk" --------------------------- C8H16Cl(+1) tertiary cation --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0650866051,-0.0884946613,-0.0792092984 C,0,-0.0064955052,-0.096812411,1.4910474974 C,0,1.4266643836,-0.0493638221,2.0565643054 C,0,2.341722458,-1.1486373527,1.5228363833 H,0,3.322120127,-1.0924618723,2.0031781867 H,0,1.9015473525,-2.1260445056,1.7538605709 H,0,2.4881360131,-1.0798090258,0.4420506606 C,0,1.3586607256,-0.0638554481,3.5856207027 H,0,2.3598990437,0.0358246029,4.0131190308 H,0,0.7302556816,0.7457801491,3.9668444478 H,0,0.9364463153,-1.0191238208,3.918235657 Cl,0,2.1752452555,1.5911180844,1.5610086643 H,0,-0.5738451401,0.7478269394,1.8896538039 H,0,-0.4733970308,-1.0166514933,1.8593636178 C,0,-1.4652834334,0.0023271172,-0.5042319553 C,0,-2.1294674894,-1.1641560577,-1.0880739907 H,0,-3.2176058695,-1.0904297607,-1.1101169888 H,0,-1.7693387365,-1.1960433168,-2.1354067046 H,0,-1.7823338577,-2.100741379,-0.6390270491 C,0,-2.2105665179,1.2547095229,-0.348601917 H,0,-2.7871548405,1.4595411789,-1.261436189 H,0,-2.9805078089,1.0811628733,0.4237442992 H,0,-1.5949555569,2.1090407787,-0.0683587233 H,0,0.4100078066,-0.98741647,-0.4749877761 H,0,0.4692483341,0.810143905,-0.4143439023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5714 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4661 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5414 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0928 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5266 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5306 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.8701 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0928 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0932 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4638 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4656 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0909 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.108 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0951 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.1043 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.004 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 109.9922 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 106.931 calculate D2E/DX2 analytically ! ! A4 A(15,1,24) 111.2076 calculate D2E/DX2 analytically ! ! A5 A(15,1,25) 109.0028 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 110.5921 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.6484 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.941 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 108.9396 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 108.9713 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.386 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 107.7656 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.0081 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9595 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.5755 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 111.6579 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 107.4026 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.9065 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.2999 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 109.1206 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.3779 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.2539 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.1293 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.5587 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 110.4312 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.5178 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 109.178 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 108.8128 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 108.2753 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 108.5495 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 119.9741 calculate D2E/DX2 analytically ! ! A32 A(1,15,20) 120.517 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 119.5089 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 114.0047 calculate D2E/DX2 analytically ! ! A35 A(15,16,18) 104.6242 calculate D2E/DX2 analytically ! ! A36 A(15,16,19) 111.9715 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 107.8825 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 112.4745 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 105.0672 calculate D2E/DX2 analytically ! ! A40 A(15,20,21) 109.7467 calculate D2E/DX2 analytically ! ! A41 A(15,20,22) 107.1287 calculate D2E/DX2 analytically ! ! A42 A(15,20,23) 114.2031 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 104.1484 calculate D2E/DX2 analytically ! ! A44 A(21,20,23) 111.3403 calculate D2E/DX2 analytically ! ! A45 A(22,20,23) 109.7088 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -174.2893 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -51.8503 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 66.0321 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 63.5406 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,13) -174.0204 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,14) -56.138 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -56.5901 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,13) 65.849 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,14) -176.2687 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) -107.6683 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,20) 72.275 calculate D2E/DX2 analytically ! ! D12 D(24,1,15,16) 13.765 calculate D2E/DX2 analytically ! ! D13 D(24,1,15,20) -166.2917 calculate D2E/DX2 analytically ! ! D14 D(25,1,15,16) 135.9487 calculate D2E/DX2 analytically ! ! D15 D(25,1,15,20) -44.1079 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -54.4591 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -179.9239 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,12) 64.5219 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,4) -177.4316 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,8) 57.1036 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,12) -58.4506 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,4) 66.0982 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,8) -59.3666 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,12) -174.9208 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -176.8549 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -58.0576 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 62.4088 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) -52.8301 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,6) 65.9673 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,7) -173.5664 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,5) 64.0659 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,6) -177.1368 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -56.6704 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,9) -176.2647 calculate D2E/DX2 analytically ! ! D35 D(2,3,8,10) -55.1483 calculate D2E/DX2 analytically ! ! D36 D(2,3,8,11) 64.7974 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,9) 56.9155 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,10) 178.0319 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,11) -62.0224 calculate D2E/DX2 analytically ! ! D40 D(12,3,8,9) -60.2804 calculate D2E/DX2 analytically ! ! D41 D(12,3,8,10) 60.836 calculate D2E/DX2 analytically ! ! D42 D(12,3,8,11) -179.2183 calculate D2E/DX2 analytically ! ! D43 D(1,15,16,17) 163.6858 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,18) -78.695 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,19) 34.569 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -16.2581 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,18) 101.3611 calculate D2E/DX2 analytically ! ! D48 D(20,15,16,19) -145.3749 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 135.8601 calculate D2E/DX2 analytically ! ! D50 D(1,15,20,22) -111.658 calculate D2E/DX2 analytically ! ! D51 D(1,15,20,23) 10.039 calculate D2E/DX2 analytically ! ! D52 D(16,15,20,21) -44.1963 calculate D2E/DX2 analytically ! ! D53 D(16,15,20,22) 68.2856 calculate D2E/DX2 analytically ! ! D54 D(16,15,20,23) -170.0174 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 -0.065087 -0.088495 -0.079209 2 6 0 -0.006496 -0.096812 1.491047 3 6 0 1.426664 -0.049364 2.056564 4 6 0 2.341722 -1.148637 1.522836 5 1 0 3.322120 -1.092462 2.003178 6 1 0 1.901547 -2.126045 1.753861 7 1 0 2.488136 -1.079809 0.442051 8 6 0 1.358661 -0.063855 3.585621 9 1 0 2.359899 0.035825 4.013119 10 1 0 0.730256 0.745780 3.966844 11 1 0 0.936446 -1.019124 3.918236 12 17 0 2.175245 1.591118 1.561009 13 1 0 -0.573845 0.747827 1.889654 14 1 0 -0.473397 -1.016651 1.859364 15 6 0 -1.465283 0.002327 -0.504232 16 6 0 -2.129467 -1.164156 -1.088074 17 1 0 -3.217606 -1.090430 -1.110117 18 1 0 -1.769339 -1.196043 -2.135407 19 1 0 -1.782334 -2.100741 -0.639027 20 6 0 -2.210567 1.254710 -0.348602 21 1 0 -2.787155 1.459541 -1.261436 22 1 0 -2.980508 1.081163 0.423744 23 1 0 -1.594956 2.109041 -0.068359 24 1 0 0.410008 -0.987416 -0.474988 25 1 0 0.469248 0.810144 -0.414344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571372 0.000000 3 C 2.605452 1.541430 0.000000 4 C 3.079478 2.573222 1.526630 0.000000 5 H 4.100909 3.511877 2.164176 1.093190 0.000000 6 H 3.373337 2.797764 2.151684 1.096563 1.774395 7 H 2.788075 2.879212 2.189793 1.092828 1.769974 8 C 3.931748 2.500395 1.530636 2.529475 2.723477 9 H 4.758483 3.460962 2.169399 2.757678 2.497751 10 H 4.207034 2.717045 2.183211 3.486950 3.735355 11 H 4.224773 2.762434 2.155590 2.780200 3.060108 12 Cl 3.245073 2.759347 1.870061 2.745074 2.951684 13 H 2.198793 1.092789 2.159956 3.497380 4.310232 14 H 2.187752 1.095335 2.141207 2.838233 3.798997 15 C 1.466098 2.473668 3.863122 4.463969 5.514064 16 C 2.537031 3.506865 4.876227 5.177705 6.267439 17 H 3.464826 4.250243 5.716724 6.151582 7.242971 18 H 2.891209 4.179365 5.394621 5.503255 6.562131 19 H 2.703973 3.421484 4.666051 4.752683 5.835523 20 C 2.545556 3.173145 4.551360 5.477380 6.453736 21 H 3.347197 4.210756 5.571552 6.392195 7.381983 22 H 3.181311 3.372167 4.833980 5.874193 6.851451 23 H 2.677644 3.133806 4.278340 5.351804 6.222421 24 H 1.091062 2.198169 2.884838 2.783669 3.825276 25 H 1.097898 2.163196 2.785819 3.331013 4.195617 6 7 8 9 10 6 H 0.000000 7 H 1.777510 0.000000 8 C 2.811173 3.491405 0.000000 9 H 3.160382 3.743476 1.093238 0.000000 10 H 3.810065 4.341324 1.093496 1.778178 0.000000 11 H 2.615571 3.807267 1.096100 1.774299 1.777572 12 Cl 3.732211 2.912700 2.739489 2.909619 2.930979 13 H 3.795411 3.848576 2.696240 3.690922 2.452632 14 H 2.623403 3.283815 2.691509 3.711325 2.999403 15 C 4.578700 4.206661 4.970507 5.919426 5.036233 16 C 5.025028 4.865250 5.934739 6.900474 6.113761 17 H 5.956559 5.913106 6.636718 7.656668 6.688259 18 H 5.428324 4.978241 6.617884 7.508160 6.874309 19 H 4.392896 4.521940 5.644679 6.585246 5.969074 20 C 5.723576 5.305932 5.473217 6.434240 5.246954 21 H 6.628150 6.097447 6.557628 7.506002 6.341652 22 H 5.990814 5.880153 5.489710 6.518918 5.141576 23 H 5.786360 5.205854 5.176572 6.049592 4.852623 24 H 2.913577 2.273348 4.271001 4.999220 4.778745 25 H 3.920943 2.895037 4.189827 4.876121 4.389428 11 12 13 14 15 11 H 0.000000 12 Cl 3.728874 0.000000 13 H 3.085164 2.894244 0.000000 14 H 2.495319 3.728912 1.767595 0.000000 15 C 5.135162 4.476933 2.661038 2.758394 0.000000 16 C 5.872308 5.756711 3.865553 3.384038 1.463795 17 H 6.522696 6.588509 4.400828 4.044001 2.152173 18 H 6.633186 6.082064 4.626981 4.203550 2.046771 19 H 5.415746 5.842295 3.996125 3.021675 2.131100 20 C 5.768874 4.795324 2.818790 3.612748 1.465650 21 H 6.843828 5.710422 3.915948 4.606994 2.108121 22 H 5.653778 5.304264 2.837610 3.570355 2.078685 23 H 5.664481 4.139746 2.594105 3.839786 2.155236 24 H 4.424766 3.729636 3.093633 2.496088 2.120652 25 H 4.726070 2.724402 2.529888 3.065209 2.098347 16 17 18 19 20 16 C 0.000000 17 H 1.090856 0.000000 18 H 1.107978 1.777597 0.000000 19 H 1.095142 1.817322 1.748656 0.000000 20 C 2.530673 2.663402 3.064889 3.395111 0.000000 21 H 2.710423 2.590470 2.975215 3.751356 1.098943 22 H 2.837485 2.669225 3.633435 3.562249 1.104286 23 H 3.469775 3.735621 3.902138 4.252416 1.089677 24 H 2.618405 3.684234 2.747739 2.464298 3.451161 25 H 3.332431 4.205850 3.463830 3.686917 2.717235 21 22 23 24 25 21 H 0.000000 22 H 1.737927 0.000000 23 H 1.807380 1.794005 0.000000 24 H 4.102189 4.072141 3.711236 0.000000 25 H 3.426871 3.560430 2.463286 1.799558 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013078 0.147873 -0.601738 2 6 0 0.027920 0.290539 0.614123 3 6 0 -1.455068 0.373223 0.201911 4 6 0 -1.757861 1.475103 -0.810402 5 1 0 -2.830552 1.515870 -1.017129 6 1 0 -1.451751 2.441340 -0.391913 7 1 0 -1.234425 1.324906 -1.757887 8 6 0 -2.314276 0.511288 1.461097 9 1 0 -3.376124 0.505570 1.201070 10 1 0 -2.120396 -0.298629 2.169743 11 1 0 -2.085360 1.465014 1.950423 12 17 0 -1.912141 -1.256941 -0.592304 13 1 0 0.159458 -0.549227 1.300911 14 1 0 0.267616 1.209418 1.159985 15 6 0 2.372480 -0.058744 -0.093033 16 6 0 3.362470 1.014681 -0.194886 17 1 0 4.234199 0.876701 0.446219 18 1 0 3.705577 0.979805 -1.247823 19 1 0 2.907898 2.003932 -0.076213 20 6 0 2.751649 -1.334690 0.520417 21 1 0 3.736682 -1.647899 0.147206 22 1 0 2.918845 -1.142033 1.594836 23 1 0 2.011982 -2.125707 0.399663 24 1 0 0.958468 1.036554 -1.232357 25 1 0 0.701929 -0.743255 -1.162503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568181 0.6786324 0.6216982 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4061071682 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/556344/Gau-13985.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= 9093243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1723 1567. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1170 932. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495027215 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 171 NBasis= 171 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 171 NOA= 40 NOB= 40 NVA= 131 NVB= 131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 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=120101224. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.72D-15 1.28D-09 XBig12= 9.50D+01 3.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.72D-15 1.28D-09 XBig12= 4.08D+00 4.34D-01. 75 vectors produced by pass 2 Test12= 6.72D-15 1.28D-09 XBig12= 4.86D-02 2.98D-02. 75 vectors produced by pass 3 Test12= 6.72D-15 1.28D-09 XBig12= 6.87D-05 9.30D-04. 75 vectors produced by pass 4 Test12= 6.72D-15 1.28D-09 XBig12= 4.62D-08 2.43D-05. 31 vectors produced by pass 5 Test12= 6.72D-15 1.28D-09 XBig12= 2.82D-11 5.76D-07. 3 vectors produced by pass 6 Test12= 6.72D-15 1.28D-09 XBig12= 2.09D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 409 with 78 vectors. Isotropic polarizability for W= 0.000000 125.37 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53994 -10.34451 -10.28097 -10.24044 -10.23730 Alpha occ. eigenvalues -- -10.23438 -10.23420 -10.19515 -10.19494 -9.45639 Alpha occ. eigenvalues -- -7.21968 -7.21095 -7.21073 -0.90482 -0.87716 Alpha occ. eigenvalues -- -0.79580 -0.76559 -0.76053 -0.71086 -0.68805 Alpha occ. eigenvalues -- -0.58796 -0.56827 -0.52476 -0.51525 -0.49664 Alpha occ. eigenvalues -- -0.47982 -0.46579 -0.45190 -0.43949 -0.43610 Alpha occ. eigenvalues -- -0.42123 -0.41442 -0.41314 -0.39327 -0.38869 Alpha occ. eigenvalues -- -0.36826 -0.36524 -0.36107 -0.30974 -0.30640 Alpha virt. eigenvalues -- -0.15099 0.00028 0.05848 0.08339 0.10299 Alpha virt. eigenvalues -- 0.10639 0.11644 0.12136 0.12858 0.13409 Alpha virt. eigenvalues -- 0.14152 0.14690 0.15006 0.15898 0.16243 Alpha virt. eigenvalues -- 0.17102 0.17987 0.18687 0.20388 0.20917 Alpha virt. eigenvalues -- 0.21573 0.22426 0.23942 0.26484 0.30070 Alpha virt. eigenvalues -- 0.37362 0.41856 0.45402 0.45859 0.46695 Alpha virt. eigenvalues -- 0.47233 0.48530 0.49436 0.50558 0.52415 Alpha virt. eigenvalues -- 0.53615 0.54851 0.56767 0.58942 0.60191 Alpha virt. eigenvalues -- 0.63612 0.64848 0.67549 0.69008 0.69622 Alpha virt. eigenvalues -- 0.70410 0.71692 0.72527 0.73791 0.76655 Alpha virt. eigenvalues -- 0.80454 0.80684 0.81973 0.83874 0.85760 Alpha virt. eigenvalues -- 0.86410 0.87627 0.88308 0.88825 0.89233 Alpha virt. eigenvalues -- 0.89787 0.90101 0.90533 0.91675 0.91819 Alpha virt. eigenvalues -- 0.93476 0.93762 0.95103 0.96586 0.98344 Alpha virt. eigenvalues -- 1.00179 1.02762 1.04450 1.11060 1.18866 Alpha virt. eigenvalues -- 1.21381 1.26972 1.32847 1.34168 1.36883 Alpha virt. eigenvalues -- 1.37601 1.43156 1.46490 1.55680 1.59024 Alpha virt. eigenvalues -- 1.66494 1.71780 1.75015 1.75710 1.79473 Alpha virt. eigenvalues -- 1.81427 1.83614 1.86162 1.88263 1.90122 Alpha virt. eigenvalues -- 1.93498 1.95132 1.97853 2.00465 2.03199 Alpha virt. eigenvalues -- 2.06487 2.07159 2.09949 2.14382 2.18092 Alpha virt. eigenvalues -- 2.21694 2.22630 2.24486 2.25754 2.27821 Alpha virt. eigenvalues -- 2.31505 2.34736 2.37653 2.42873 2.47031 Alpha virt. eigenvalues -- 2.47956 2.49551 2.61929 2.67682 2.70613 Alpha virt. eigenvalues -- 2.75972 2.80398 4.04371 4.12103 4.21088 Alpha virt. eigenvalues -- 4.23720 4.27389 4.29181 4.39819 4.43286 Alpha virt. eigenvalues -- 4.57120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155893 0.304246 -0.031147 -0.004380 0.000077 -0.000558 2 C 0.304246 5.158219 0.345471 -0.056202 0.005096 -0.002969 3 C -0.031147 0.345471 4.999029 0.360571 -0.030118 -0.027872 4 C -0.004380 -0.056202 0.360571 5.161595 0.374848 0.364452 5 H 0.000077 0.005096 -0.030118 0.374848 0.522056 -0.025037 6 H -0.000558 -0.002969 -0.027872 0.364452 -0.025037 0.530671 7 H 0.002122 -0.006070 -0.029091 0.372769 -0.025895 -0.026157 8 C 0.004123 -0.057575 0.368121 -0.057605 -0.004552 -0.002883 9 H -0.000133 0.004991 -0.029384 -0.004354 0.003818 -0.000034 10 H 0.000019 -0.004912 -0.030133 0.004950 0.000010 -0.000059 11 H -0.000005 -0.003998 -0.027039 -0.003370 -0.000065 0.001904 12 Cl -0.011606 -0.069369 0.249343 -0.070023 -0.001248 0.005076 13 H -0.037868 0.374773 -0.030918 0.004810 -0.000126 -0.000010 14 H -0.035574 0.366773 -0.028482 -0.003098 -0.000068 0.001940 15 C 0.402878 -0.019946 0.002953 0.000290 -0.000003 -0.000054 16 C -0.051648 -0.001371 -0.000071 -0.000005 -0.000000 -0.000001 17 H 0.004115 -0.000202 0.000003 0.000000 0.000000 -0.000000 18 H -0.002955 0.000393 -0.000003 0.000000 -0.000000 0.000000 19 H -0.004003 -0.000348 -0.000015 0.000000 0.000000 0.000005 20 C -0.053103 -0.003912 -0.000059 -0.000001 0.000000 0.000000 21 H 0.002686 0.000327 -0.000001 0.000000 -0.000000 0.000000 22 H 0.000715 -0.000595 0.000020 -0.000000 0.000000 0.000000 23 H -0.004136 -0.000201 -0.000112 0.000002 -0.000000 -0.000000 24 H 0.374421 -0.026040 -0.004601 0.003797 -0.000085 0.000429 25 H 0.356879 -0.026992 -0.006834 -0.000704 -0.000041 0.000020 7 8 9 10 11 12 1 C 0.002122 0.004123 -0.000133 0.000019 -0.000005 -0.011606 2 C -0.006070 -0.057575 0.004991 -0.004912 -0.003998 -0.069369 3 C -0.029091 0.368121 -0.029384 -0.030133 -0.027039 0.249343 4 C 0.372769 -0.057605 -0.004354 0.004950 -0.003370 -0.070023 5 H -0.025895 -0.004552 0.003818 0.000010 -0.000065 -0.001248 6 H -0.026157 -0.002883 -0.000034 -0.000059 0.001904 0.005076 7 H 0.526857 0.004668 -0.000027 -0.000161 -0.000032 -0.001459 8 C 0.004668 5.147134 0.373678 0.373109 0.364418 -0.066426 9 H -0.000027 0.373678 0.523415 -0.025644 -0.025200 -0.001766 10 H -0.000161 0.373109 -0.025644 0.528826 -0.025980 -0.001276 11 H -0.000032 0.364418 -0.025200 -0.025980 0.532021 0.005113 12 Cl -0.001459 -0.066426 -0.001766 -0.001276 0.005113 17.078138 13 H -0.000084 -0.003835 -0.000045 0.004128 -0.000042 -0.001373 14 H 0.000081 -0.002583 -0.000033 -0.000090 0.002550 0.004781 15 C 0.000164 -0.000024 0.000001 -0.000001 -0.000010 -0.000163 16 C -0.000004 0.000000 -0.000000 0.000000 0.000000 -0.000019 17 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000002 19 H -0.000002 -0.000001 0.000000 0.000000 -0.000000 -0.000000 20 C -0.000002 -0.000005 0.000000 -0.000003 0.000000 -0.000004 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000003 22 H -0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000005 23 H 0.000001 0.000003 -0.000000 0.000000 -0.000000 0.000391 24 H 0.001770 0.000056 -0.000001 -0.000001 0.000001 0.000432 25 H 0.000700 0.000312 -0.000002 0.000003 -0.000013 0.014781 13 14 15 16 17 18 1 C -0.037868 -0.035574 0.402878 -0.051648 0.004115 -0.002955 2 C 0.374773 0.366773 -0.019946 -0.001371 -0.000202 0.000393 3 C -0.030918 -0.028482 0.002953 -0.000071 0.000003 -0.000003 4 C 0.004810 -0.003098 0.000290 -0.000005 0.000000 0.000000 5 H -0.000126 -0.000068 -0.000003 -0.000000 0.000000 -0.000000 6 H -0.000010 0.001940 -0.000054 -0.000001 -0.000000 0.000000 7 H -0.000084 0.000081 0.000164 -0.000004 -0.000000 0.000001 8 C -0.003835 -0.002583 -0.000024 0.000000 -0.000000 0.000000 9 H -0.000045 -0.000033 0.000001 -0.000000 0.000000 -0.000000 10 H 0.004128 -0.000090 -0.000001 0.000000 0.000000 0.000000 11 H -0.000042 0.002550 -0.000010 0.000000 0.000000 -0.000000 12 Cl -0.001373 0.004781 -0.000163 -0.000019 -0.000000 0.000002 13 H 0.513067 -0.026443 -0.006280 0.000149 0.000015 -0.000008 14 H -0.026443 0.511394 -0.003718 0.000909 -0.000051 -0.000016 15 C -0.006280 -0.003718 4.698237 0.396101 -0.030616 -0.012183 16 C 0.000149 0.000909 0.396101 5.181918 0.372915 0.337797 17 H 0.000015 -0.000051 -0.030616 0.372915 0.459809 -0.017398 18 H -0.000008 -0.000016 -0.012183 0.337797 -0.017398 0.437442 19 H 0.000006 0.000831 -0.025647 0.363351 -0.020913 -0.015523 20 C 0.004159 -0.000235 0.395047 -0.059933 -0.003521 0.000042 21 H 0.000019 -0.000017 -0.022585 -0.003511 0.001641 -0.000581 22 H -0.000277 0.000256 -0.016528 -0.003205 0.000824 0.000369 23 H 0.001123 0.000049 -0.029987 0.004356 0.000082 -0.000204 24 H 0.003609 -0.003522 -0.036960 -0.004679 0.000124 0.000497 25 H -0.002940 0.004001 -0.026955 0.003480 -0.000115 -0.000464 19 20 21 22 23 24 1 C -0.004003 -0.053103 0.002686 0.000715 -0.004136 0.374421 2 C -0.000348 -0.003912 0.000327 -0.000595 -0.000201 -0.026040 3 C -0.000015 -0.000059 -0.000001 0.000020 -0.000112 -0.004601 4 C 0.000000 -0.000001 0.000000 -0.000000 0.000002 0.003797 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000085 6 H 0.000005 0.000000 0.000000 0.000000 -0.000000 0.000429 7 H -0.000002 -0.000002 0.000000 -0.000000 0.000001 0.001770 8 C -0.000001 -0.000005 0.000000 -0.000003 0.000003 0.000056 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000001 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 12 Cl -0.000000 -0.000004 0.000003 -0.000005 0.000391 0.000432 13 H 0.000006 0.004159 0.000019 -0.000277 0.001123 0.003609 14 H 0.000831 -0.000235 -0.000017 0.000256 0.000049 -0.003522 15 C -0.025647 0.395047 -0.022585 -0.016528 -0.029987 -0.036960 16 C 0.363351 -0.059933 -0.003511 -0.003205 0.004356 -0.004679 17 H -0.020913 -0.003521 0.001641 0.000824 0.000082 0.000124 18 H -0.015523 0.000042 -0.000581 0.000369 -0.000204 0.000497 19 H 0.450277 0.003404 0.000165 -0.000368 -0.000111 0.002466 20 C 0.003404 5.184938 0.357904 0.344738 0.373025 0.004729 21 H 0.000165 0.357904 0.442456 -0.015081 -0.019853 -0.000138 22 H -0.000368 0.344738 -0.015081 0.440325 -0.018862 -0.000117 23 H -0.000111 0.373025 -0.019853 -0.018862 0.462757 0.000055 24 H 0.002466 0.004729 -0.000138 -0.000117 0.000055 0.486561 25 H 0.000231 -0.005569 -0.000261 0.000355 0.002713 -0.025237 25 1 C 0.356879 2 C -0.026992 3 C -0.006834 4 C -0.000704 5 H -0.000041 6 H 0.000020 7 H 0.000700 8 C 0.000312 9 H -0.000002 10 H 0.000003 11 H -0.000013 12 Cl 0.014781 13 H -0.002940 14 H 0.004001 15 C -0.026955 16 C 0.003480 17 H -0.000115 18 H -0.000464 19 H 0.000231 20 C -0.005569 21 H -0.000261 22 H 0.000355 23 H 0.002713 24 H -0.025237 25 H 0.471060 Mulliken charges: 1 1 C -0.371058 2 C -0.279586 3 C -0.049630 4 C -0.448340 5 H 0.181334 6 H 0.181137 7 H 0.179854 8 C -0.440131 9 H 0.180721 10 H 0.177216 11 H 0.179746 12 Cl -0.133320 13 H 0.204391 14 H 0.210367 15 C 0.335992 16 C -0.536532 17 H 0.233290 18 H 0.272791 19 H 0.246193 20 C -0.541638 21 H 0.256826 22 H 0.267440 23 H 0.228910 24 H 0.222436 25 H 0.241593 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092970 2 C 0.135172 3 C -0.049630 4 C 0.093985 8 C 0.097552 12 Cl -0.133320 15 C 0.335992 16 C 0.215742 20 C 0.211538 APT charges: 1 1 C -0.451947 2 C 0.141294 3 C 0.748407 4 C -0.042897 5 H 0.006404 6 H 0.000780 7 H 0.005077 8 C -0.047087 9 H -0.006665 10 H 0.005945 11 H 0.000217 12 Cl -0.594221 13 H -0.005960 14 H -0.016305 15 C 1.129616 16 C -0.363859 17 H 0.073939 18 H 0.147960 19 H 0.101888 20 C -0.357678 21 H 0.136659 22 H 0.146520 23 H 0.060833 24 H 0.045451 25 H 0.135631 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.270866 2 C 0.119030 3 C 0.748407 4 C -0.030637 8 C -0.047590 12 Cl -0.594221 15 C 1.129616 16 C -0.040073 20 C -0.013666 Electronic spatial extent (au): = 1972.4717 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.0507 Y= 2.5801 Z= 1.2486 Tot= 11.4164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0862 YY= -56.4238 ZZ= -57.7778 XY= -5.2017 XZ= -2.4985 YZ= -2.2892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3431 YY= -8.9946 ZZ= -10.3485 XY= -5.2017 XZ= -2.4985 YZ= -2.2892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 113.8979 YYY= 0.7398 ZZZ= 1.3047 XYY= 17.3685 XXY= 8.9493 XXZ= 3.8985 XZZ= 9.0246 YZZ= 0.0206 YYZ= 0.7197 XYZ= -4.3413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1387.4417 YYYY= -443.4362 ZZZZ= -298.6031 XXXY= -15.3403 XXXZ= -8.5042 YYYX= 0.5383 YYYZ= 3.7346 ZZZX= -0.2352 ZZZY= -5.2246 XXYY= -333.6036 XXZZ= -321.0161 YYZZ= -123.6631 XXYZ= -17.7897 YYXZ= 2.6904 ZZXY= -0.2141 N-N= 5.524061071682D+02 E-N=-2.910481390339D+03 KE= 7.698047032930D+02 Exact polarizability: 147.219 3.784 125.006 0.631 1.414 103.881 Approx polarizability: 148.568 5.708 140.166 1.291 4.298 117.580 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 --- -14.4557 -11.7138 -0.0033 -0.0019 -0.0003 14.9937 Low frequencies --- 41.6434 53.1837 95.9668 Diagonal vibrational polarizability: 54.7820463 19.9340317 24.8131875 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 -- 35.1598 51.1853 95.6337 Red. masses -- 2.7938 3.1604 1.2803 Frc consts -- 0.0020 0.0049 0.0069 IR Inten -- 0.2922 1.5676 2.9994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.17 0.07 -0.00 -0.13 0.03 -0.00 -0.00 0.06 2 6 -0.04 0.06 0.04 -0.00 -0.10 0.02 -0.02 -0.04 0.04 3 6 -0.03 -0.00 0.02 0.00 -0.02 0.02 -0.00 -0.01 -0.00 4 6 -0.06 -0.00 0.02 0.05 0.06 0.09 0.06 -0.01 -0.03 5 1 -0.06 -0.06 -0.01 0.05 0.12 0.10 0.06 0.03 -0.04 6 1 -0.13 0.01 0.05 0.10 0.02 0.14 0.09 -0.02 -0.04 7 1 -0.02 0.04 0.04 0.03 0.09 0.07 0.06 -0.05 -0.02 8 6 -0.07 -0.06 -0.00 0.01 -0.07 0.03 -0.05 0.04 -0.03 9 1 -0.06 -0.11 -0.03 0.01 -0.01 0.02 -0.04 0.05 -0.07 10 1 -0.05 -0.07 -0.01 -0.03 -0.12 -0.03 -0.09 0.05 -0.01 11 1 -0.13 -0.06 0.02 0.04 -0.11 0.09 -0.05 0.04 -0.05 12 17 0.08 -0.02 -0.02 -0.06 0.05 -0.09 -0.03 -0.00 0.00 13 1 -0.01 0.05 0.02 -0.03 -0.11 0.01 -0.04 -0.07 0.02 14 1 -0.09 0.05 0.08 0.03 -0.11 0.03 -0.02 -0.06 0.08 15 6 0.00 0.02 0.00 0.02 -0.01 0.01 0.01 0.01 0.02 16 6 0.15 -0.13 -0.16 -0.02 0.01 -0.20 -0.00 0.03 -0.01 17 1 0.26 -0.30 -0.34 0.04 0.12 -0.25 0.11 -0.04 -0.19 18 1 -0.09 -0.09 -0.23 -0.11 -0.08 -0.22 -0.23 0.24 -0.09 19 1 0.32 -0.07 0.01 -0.05 0.01 -0.27 -0.02 -0.01 0.25 20 6 -0.13 0.01 0.06 0.09 0.11 0.22 0.06 -0.00 -0.03 21 1 -0.21 -0.16 0.01 0.12 0.11 0.31 -0.13 -0.13 -0.46 22 1 -0.02 0.07 0.04 0.02 0.31 0.19 0.57 -0.02 -0.11 23 1 -0.25 0.10 0.19 0.14 0.05 0.33 -0.07 0.07 0.26 24 1 0.04 0.22 0.14 -0.06 -0.19 -0.05 -0.02 0.00 0.07 25 1 -0.02 0.23 -0.03 0.05 -0.19 0.10 0.02 -0.00 0.04 4 5 6 A A A Frequencies -- 113.1922 144.2103 187.6991 Red. masses -- 1.9097 3.1650 1.2224 Frc consts -- 0.0144 0.0388 0.0254 IR Inten -- 3.2081 4.2744 14.6031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.07 -0.08 -0.10 0.12 -0.02 -0.02 -0.03 2 6 0.02 0.10 -0.05 -0.05 0.07 0.13 0.02 -0.01 -0.02 3 6 0.01 0.03 -0.00 -0.03 0.05 0.04 0.02 0.01 -0.00 4 6 -0.09 0.03 0.03 0.03 0.04 0.01 0.02 0.01 0.00 5 1 -0.09 -0.05 0.03 0.05 -0.01 -0.10 0.02 0.03 0.02 6 1 -0.17 0.05 0.06 -0.06 0.05 0.06 0.05 0.00 -0.01 7 1 -0.07 0.11 0.03 0.13 0.08 0.06 0.00 -0.00 -0.01 8 6 0.05 -0.05 0.03 -0.17 0.02 -0.06 0.03 0.01 0.01 9 1 0.04 -0.05 0.08 -0.13 0.03 -0.18 0.03 0.01 0.02 10 1 0.09 -0.08 -0.02 -0.25 0.02 -0.04 0.04 0.02 0.01 11 1 0.06 -0.07 0.07 -0.22 0.02 -0.02 0.04 0.02 -0.00 12 17 0.07 0.02 -0.02 0.13 0.02 -0.00 0.04 0.00 0.00 13 1 0.05 0.21 0.07 -0.07 0.14 0.22 0.01 -0.01 -0.02 14 1 0.04 0.19 -0.20 -0.03 0.13 0.02 0.04 -0.01 -0.02 15 6 -0.04 -0.04 0.01 -0.03 -0.07 -0.01 -0.03 -0.03 -0.03 16 6 -0.07 -0.01 0.03 -0.10 -0.01 -0.09 -0.06 0.01 0.01 17 1 -0.11 0.05 0.09 -0.09 0.09 -0.08 0.12 -0.16 -0.29 18 1 -0.01 -0.02 0.05 -0.07 -0.14 -0.08 -0.43 0.47 -0.12 19 1 -0.13 -0.03 -0.03 -0.14 -0.02 -0.21 -0.10 -0.06 0.52 20 6 -0.05 -0.02 0.06 0.11 -0.07 -0.11 -0.05 -0.00 0.03 21 1 -0.24 -0.19 -0.32 0.23 0.13 0.07 0.04 0.04 0.23 22 1 0.44 0.01 -0.03 -0.16 -0.13 -0.05 -0.27 0.05 0.06 23 1 -0.18 0.06 0.36 0.24 -0.17 -0.29 0.00 -0.04 -0.06 24 1 -0.00 -0.18 -0.19 -0.10 -0.15 0.04 -0.02 -0.02 -0.03 25 1 -0.05 -0.17 0.08 -0.14 -0.14 0.22 -0.03 -0.02 -0.03 7 8 9 A A A Frequencies -- 201.4501 253.4183 286.1448 Red. masses -- 2.4386 1.0653 1.3247 Frc consts -- 0.0583 0.0403 0.0639 IR Inten -- 6.5112 0.0482 1.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.05 0.00 0.01 -0.01 0.01 -0.00 -0.01 2 6 0.02 -0.10 0.04 0.01 0.00 -0.00 0.00 0.09 -0.02 3 6 0.05 -0.02 0.03 0.01 -0.00 -0.00 -0.01 0.01 -0.01 4 6 0.19 0.01 0.03 0.04 -0.00 -0.01 0.04 0.03 -0.00 5 1 0.18 0.24 0.11 0.08 -0.19 -0.25 -0.01 0.38 0.31 6 1 0.43 -0.04 -0.01 -0.23 0.03 0.12 0.49 -0.04 -0.16 7 1 0.08 -0.11 -0.01 0.27 0.15 0.10 -0.28 -0.20 -0.14 8 6 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.05 -0.09 -0.03 9 1 0.01 0.00 -0.06 0.01 0.46 -0.07 -0.03 0.08 -0.10 10 1 -0.03 0.05 0.03 -0.35 -0.29 -0.23 -0.19 -0.26 -0.18 11 1 -0.03 0.04 -0.05 0.33 -0.24 0.27 0.04 -0.21 0.17 12 17 0.07 -0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.03 13 1 0.02 -0.19 -0.08 0.02 0.01 0.00 0.05 0.18 0.08 14 1 0.06 -0.17 0.14 0.01 0.01 -0.01 -0.03 0.16 -0.13 15 6 -0.10 0.04 -0.03 -0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 -0.10 0.03 -0.03 -0.00 0.01 -0.00 0.03 -0.01 0.01 17 1 -0.21 0.16 0.16 -0.01 0.01 0.00 0.03 -0.04 -0.01 18 1 0.12 -0.19 0.05 0.00 0.02 -0.00 0.00 0.04 0.00 19 1 -0.12 0.05 -0.31 -0.01 0.01 -0.00 0.04 -0.00 0.06 20 6 -0.17 0.04 0.01 -0.02 0.01 -0.00 0.01 0.00 -0.01 21 1 -0.25 -0.09 -0.10 -0.03 -0.01 0.00 0.02 0.01 0.01 22 1 -0.02 0.05 -0.02 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 23 1 -0.26 0.11 0.10 -0.04 0.02 0.00 0.02 -0.00 -0.02 24 1 -0.11 0.08 0.03 0.00 0.02 -0.00 0.02 -0.04 -0.07 25 1 -0.08 0.06 -0.09 -0.00 0.02 -0.02 -0.00 -0.03 0.05 10 11 12 A A A Frequencies -- 296.1817 312.8749 365.3912 Red. masses -- 1.9656 2.3114 3.4205 Frc consts -- 0.1016 0.1333 0.2691 IR Inten -- 1.7800 0.3088 14.5822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.08 -0.01 0.02 0.05 0.01 -0.02 -0.07 2 6 0.03 0.01 -0.06 0.04 0.13 0.07 0.02 -0.13 -0.01 3 6 0.01 0.01 -0.03 0.05 -0.03 0.03 0.01 0.02 0.02 4 6 0.06 0.12 0.07 0.14 -0.11 -0.08 -0.07 -0.12 -0.11 5 1 0.10 0.02 -0.16 0.18 -0.22 -0.31 -0.08 -0.24 -0.06 6 1 -0.16 0.08 0.33 -0.02 -0.05 -0.11 -0.10 -0.01 -0.34 7 1 0.30 0.38 0.16 0.34 -0.16 0.04 -0.13 -0.30 -0.12 8 6 -0.10 -0.08 -0.09 0.05 -0.12 0.04 -0.09 -0.13 -0.02 9 1 -0.07 -0.42 -0.20 0.05 -0.39 0.09 -0.06 -0.21 -0.14 10 1 0.06 0.05 0.00 0.28 -0.05 0.06 -0.10 -0.22 -0.12 11 1 -0.43 0.04 -0.17 -0.14 -0.05 -0.00 -0.24 -0.18 0.13 12 17 -0.03 -0.02 0.07 -0.07 0.04 -0.02 0.05 0.18 0.09 13 1 0.04 0.01 -0.06 0.13 0.27 0.22 -0.05 -0.29 -0.19 14 1 0.04 0.01 -0.07 -0.04 0.26 -0.11 0.13 -0.27 0.17 15 6 0.02 -0.00 -0.04 -0.01 0.01 0.01 0.01 -0.02 -0.05 16 6 0.03 -0.00 0.02 -0.04 0.02 -0.03 0.01 -0.01 0.02 17 1 0.01 -0.03 0.03 -0.01 0.06 -0.06 -0.03 -0.03 0.07 18 1 0.05 0.07 0.02 -0.08 0.01 -0.04 0.08 0.04 0.04 19 1 0.02 -0.01 0.07 -0.06 0.01 -0.03 -0.01 -0.02 0.03 20 6 -0.00 0.02 0.01 -0.05 -0.02 -0.02 0.01 0.02 0.02 21 1 -0.00 -0.01 0.02 -0.05 -0.03 0.01 0.01 -0.00 0.02 22 1 0.01 0.06 0.00 -0.09 -0.06 -0.00 0.04 0.10 -0.00 23 1 -0.01 0.02 0.04 -0.07 0.01 -0.07 0.02 -0.00 0.09 24 1 0.05 -0.04 -0.11 0.00 -0.01 0.00 -0.01 0.03 0.01 25 1 0.03 -0.03 -0.06 -0.07 -0.00 0.13 0.02 0.02 -0.13 13 14 15 A A A Frequencies -- 382.4156 415.6074 432.1487 Red. masses -- 2.6220 2.2542 2.2618 Frc consts -- 0.2259 0.2294 0.2489 IR Inten -- 1.8503 1.7927 2.1790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.09 0.12 -0.04 0.06 0.05 0.16 -0.06 2 6 -0.07 -0.03 -0.04 0.07 -0.02 0.02 0.07 0.06 -0.02 3 6 -0.02 0.07 -0.13 0.07 -0.02 -0.01 0.04 -0.03 0.05 4 6 -0.01 0.14 -0.10 -0.08 -0.01 0.04 -0.01 -0.06 0.06 5 1 -0.00 0.17 -0.11 -0.11 -0.07 0.21 -0.02 -0.06 0.12 6 1 0.01 0.10 -0.03 -0.09 -0.00 0.03 0.01 -0.05 0.03 7 1 0.02 0.19 -0.10 -0.21 0.05 -0.04 -0.06 -0.07 0.04 8 6 0.13 -0.10 -0.03 -0.01 0.01 -0.08 -0.06 0.03 -0.02 9 1 0.09 -0.18 0.16 0.02 0.03 -0.20 -0.02 0.08 -0.15 10 1 0.34 -0.18 -0.18 -0.12 0.02 -0.05 -0.18 0.06 0.05 11 1 0.13 -0.15 0.07 -0.05 0.02 -0.08 -0.07 0.05 -0.04 12 17 0.01 -0.01 0.06 -0.02 0.01 0.01 -0.02 -0.00 -0.02 13 1 -0.20 -0.15 -0.15 0.04 -0.01 0.04 0.17 0.06 -0.04 14 1 -0.07 -0.14 0.14 0.06 -0.02 0.02 0.04 0.07 -0.02 15 6 -0.03 -0.04 0.11 0.12 0.01 0.06 -0.00 -0.12 -0.02 16 6 -0.11 0.00 -0.05 -0.01 0.14 -0.07 -0.13 -0.03 -0.02 17 1 -0.02 0.16 -0.13 0.06 0.38 -0.11 -0.12 0.16 0.02 18 1 -0.22 -0.15 -0.08 -0.09 0.10 -0.09 -0.10 -0.01 -0.01 19 1 -0.16 -0.01 -0.17 -0.21 0.06 -0.15 -0.31 -0.11 -0.08 20 6 0.04 -0.07 0.02 -0.12 -0.10 -0.01 0.09 -0.07 0.08 21 1 0.05 0.02 -0.03 -0.17 -0.32 0.05 0.11 -0.02 0.07 22 1 0.05 -0.16 0.04 -0.19 -0.28 0.04 0.13 0.09 0.04 23 1 0.08 -0.09 -0.03 -0.31 0.10 -0.18 0.15 -0.15 0.21 24 1 0.11 0.17 0.20 0.07 -0.07 0.02 0.26 0.33 0.16 25 1 0.01 0.18 -0.08 0.16 -0.07 0.10 -0.10 0.37 -0.31 16 17 18 A A A Frequencies -- 492.3617 507.1115 553.2723 Red. masses -- 2.9321 2.1129 2.7852 Frc consts -- 0.4188 0.3201 0.5023 IR Inten -- 3.4632 18.1380 58.7186 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.07 -0.00 0.00 -0.06 0.01 -0.01 -0.07 2 6 -0.10 -0.00 -0.15 0.01 -0.01 -0.10 0.14 -0.00 0.02 3 6 -0.18 0.02 0.07 0.00 -0.12 -0.02 0.10 0.23 0.12 4 6 0.07 -0.00 -0.03 0.02 -0.07 0.07 -0.02 0.06 -0.06 5 1 0.13 0.18 -0.30 0.02 -0.03 0.08 -0.04 -0.13 -0.02 6 1 0.17 -0.02 -0.07 0.04 -0.11 0.15 -0.12 0.19 -0.30 7 1 0.27 -0.19 0.11 0.02 0.00 0.06 -0.06 -0.11 -0.05 8 6 -0.12 0.02 0.21 0.00 0.01 -0.04 -0.06 0.00 0.06 9 1 -0.15 0.02 0.31 0.01 0.06 -0.09 -0.02 -0.10 -0.11 10 1 -0.04 0.01 0.17 -0.09 0.07 0.04 -0.07 -0.09 -0.04 11 1 -0.07 0.01 0.20 0.04 0.05 -0.13 -0.26 -0.05 0.26 12 17 0.04 -0.00 -0.01 0.01 0.05 0.02 -0.03 -0.08 -0.04 13 1 -0.07 -0.00 -0.15 0.10 0.06 -0.03 0.05 -0.15 -0.15 14 1 -0.06 -0.02 -0.14 -0.05 0.05 -0.17 0.32 -0.14 0.19 15 6 0.10 -0.01 0.05 -0.09 0.08 0.18 -0.05 0.05 0.09 16 6 0.02 0.08 -0.03 -0.02 -0.04 0.00 -0.02 -0.02 0.01 17 1 0.08 0.24 -0.07 0.14 -0.10 -0.24 0.08 -0.07 -0.14 18 1 -0.04 0.06 -0.05 -0.35 -0.34 -0.11 -0.23 -0.21 -0.06 19 1 -0.11 0.02 -0.08 0.22 0.08 -0.10 0.13 0.05 -0.06 20 6 -0.01 -0.08 0.02 0.01 0.02 -0.00 -0.01 0.02 0.01 21 1 -0.03 -0.18 0.04 0.02 0.28 -0.19 0.00 0.18 -0.12 22 1 -0.04 -0.18 0.04 0.05 -0.34 0.05 0.04 -0.20 0.03 23 1 -0.10 0.02 -0.07 0.12 -0.05 -0.26 0.07 -0.03 -0.16 24 1 0.20 -0.02 -0.09 0.04 -0.03 -0.11 0.01 -0.04 -0.11 25 1 0.20 -0.01 -0.13 0.13 -0.04 -0.06 0.01 -0.05 0.00 19 20 21 A A A Frequencies -- 782.6611 805.8262 822.0941 Red. masses -- 1.4409 2.4986 1.7346 Frc consts -- 0.5200 0.9560 0.6907 IR Inten -- 43.0496 50.0267 22.6008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.05 0.04 -0.02 -0.08 0.13 0.05 0.02 2 6 0.02 -0.05 -0.03 0.13 -0.08 0.16 0.08 0.08 0.04 3 6 0.01 -0.00 0.01 -0.05 -0.14 -0.06 -0.05 -0.07 -0.05 4 6 -0.00 0.03 -0.02 -0.04 0.13 -0.14 -0.02 -0.00 -0.03 5 1 -0.01 -0.00 0.00 -0.05 0.17 -0.11 -0.01 0.16 -0.09 6 1 -0.02 0.04 -0.04 -0.04 0.07 -0.02 0.07 -0.09 0.11 7 1 -0.02 0.02 -0.03 -0.08 0.26 -0.19 0.04 0.07 -0.00 8 6 -0.01 0.00 0.02 -0.07 -0.02 0.08 -0.04 -0.01 0.02 9 1 -0.01 -0.01 -0.00 -0.11 0.06 0.24 -0.06 0.06 0.14 10 1 -0.03 -0.00 0.03 -0.04 0.06 0.16 -0.02 0.04 0.07 11 1 -0.04 0.00 0.04 0.09 0.02 -0.06 0.08 0.01 -0.06 12 17 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 13 1 0.02 0.14 0.20 0.28 0.14 0.40 0.06 -0.21 -0.30 14 1 0.02 0.09 -0.27 0.07 0.14 -0.17 0.05 -0.14 0.41 15 6 0.03 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.01 16 6 -0.06 -0.03 0.08 0.01 0.01 -0.02 -0.08 -0.08 0.02 17 1 0.09 -0.04 -0.14 -0.02 -0.01 0.02 -0.04 -0.05 -0.02 18 1 -0.31 -0.35 -0.01 0.02 0.05 -0.01 -0.14 -0.13 0.00 19 1 0.07 0.05 -0.12 0.02 0.01 0.02 -0.12 -0.10 -0.02 20 6 -0.01 0.06 -0.10 -0.02 0.01 0.06 -0.02 0.07 -0.05 21 1 0.00 -0.19 0.16 -0.03 0.17 -0.13 -0.01 0.05 0.00 22 1 -0.10 0.47 -0.15 0.06 -0.27 0.08 -0.04 0.19 -0.07 23 1 -0.14 0.15 0.17 0.07 -0.04 -0.14 -0.02 0.06 0.01 24 1 0.03 0.09 0.26 -0.07 0.14 0.17 0.15 -0.20 -0.32 25 1 0.19 0.07 -0.21 -0.04 0.10 -0.23 0.01 -0.17 0.43 22 23 24 A A A Frequencies -- 844.1829 910.2841 953.7936 Red. masses -- 1.7859 2.9826 1.9155 Frc consts -- 0.7499 1.4561 1.0267 IR Inten -- 5.4448 24.1145 32.0815 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.11 0.16 -0.08 -0.15 -0.08 -0.04 0.08 2 6 -0.01 -0.05 -0.08 -0.11 0.02 0.20 0.15 0.02 -0.06 3 6 0.03 0.02 0.01 -0.10 0.11 0.02 -0.11 0.01 0.07 4 6 0.01 0.01 0.01 -0.02 -0.06 0.09 -0.08 0.03 0.04 5 1 -0.00 -0.06 0.04 0.02 0.02 -0.06 0.01 0.27 -0.39 6 1 -0.03 0.04 -0.05 0.07 -0.06 0.01 0.15 0.03 -0.13 7 1 -0.02 -0.02 -0.01 0.11 -0.26 0.20 0.22 -0.34 0.27 8 6 -0.00 0.01 0.03 0.05 0.01 -0.13 0.02 -0.06 -0.09 9 1 0.02 -0.03 -0.08 -0.01 -0.03 0.12 -0.01 0.12 0.03 10 1 -0.06 -0.01 0.02 0.28 -0.05 -0.27 0.01 0.09 0.08 11 1 -0.10 0.01 0.07 0.15 -0.05 -0.07 0.24 0.02 -0.34 12 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.01 0.10 0.09 -0.24 0.04 0.25 0.09 -0.02 -0.09 14 1 -0.04 0.05 -0.23 0.04 0.04 0.09 0.34 -0.05 -0.03 15 6 -0.02 -0.01 0.03 0.04 -0.02 -0.03 -0.01 -0.01 0.03 16 6 -0.03 -0.11 -0.08 -0.02 -0.04 0.02 0.02 0.01 -0.02 17 1 -0.25 -0.05 0.22 0.03 0.03 -0.03 -0.02 0.02 0.04 18 1 0.29 0.32 0.04 -0.14 -0.08 -0.02 0.08 0.08 0.00 19 1 -0.32 -0.26 0.15 -0.07 -0.06 -0.04 -0.01 -0.01 0.03 20 6 -0.06 0.12 -0.02 -0.03 0.09 0.01 -0.01 0.01 -0.01 21 1 -0.04 0.37 -0.18 -0.06 0.17 -0.14 0.01 0.03 0.01 22 1 0.04 -0.12 -0.00 0.03 -0.13 0.02 0.00 0.02 -0.01 23 1 0.04 0.05 -0.17 -0.01 0.11 -0.19 -0.01 0.00 0.02 24 1 0.13 0.01 0.13 0.20 0.11 0.12 -0.01 0.05 0.20 25 1 0.27 -0.01 -0.01 0.06 0.09 -0.35 -0.02 0.06 -0.11 25 26 27 A A A Frequencies -- 962.2170 987.7380 1008.3152 Red. masses -- 1.6332 1.5592 1.6071 Frc consts -- 0.8909 0.8963 0.9627 IR Inten -- 5.5512 35.3695 65.2123 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.05 0.02 -0.02 -0.03 -0.12 0.02 -0.00 2 6 -0.10 -0.03 0.03 -0.01 0.00 0.03 0.00 -0.00 -0.02 3 6 0.03 -0.05 0.09 0.01 -0.00 -0.00 0.00 -0.01 0.01 4 6 -0.01 0.12 0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 5 1 0.01 -0.11 -0.15 -0.00 -0.02 0.03 0.00 -0.06 0.05 6 1 -0.09 0.32 -0.41 -0.01 0.01 -0.00 -0.04 0.02 -0.01 7 1 0.01 -0.26 0.07 -0.02 0.02 -0.02 -0.04 0.04 -0.04 8 6 0.07 -0.08 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 9 1 0.14 0.12 -0.30 -0.01 0.00 0.02 -0.03 0.01 0.07 10 1 -0.27 0.12 0.30 0.01 0.00 0.00 0.04 0.01 -0.01 11 1 0.07 0.07 -0.30 0.01 -0.00 -0.00 0.04 -0.01 -0.02 12 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.05 0.02 0.05 -0.00 -0.01 0.01 0.03 0.00 -0.02 14 1 -0.25 0.03 -0.01 -0.00 0.00 0.03 -0.02 -0.00 -0.01 15 6 0.01 0.01 -0.01 -0.06 -0.06 0.08 0.10 -0.02 -0.02 16 6 -0.01 -0.01 0.01 0.11 0.05 -0.01 0.08 -0.10 0.08 17 1 0.01 0.01 -0.02 0.16 0.36 -0.01 0.27 0.50 -0.05 18 1 -0.05 -0.03 -0.00 -0.00 0.06 -0.03 -0.29 0.00 -0.05 19 1 -0.03 -0.02 -0.02 -0.09 -0.04 -0.01 -0.47 -0.31 -0.20 20 6 0.01 -0.01 0.00 -0.12 -0.04 -0.08 -0.00 0.07 0.01 21 1 0.00 -0.03 0.01 0.09 0.44 0.04 -0.03 0.08 -0.07 22 1 -0.01 0.02 -0.00 0.11 0.42 -0.18 0.04 -0.13 0.04 23 1 0.01 -0.01 0.01 0.24 -0.43 0.30 -0.03 0.12 -0.17 24 1 0.01 -0.07 -0.21 0.09 -0.01 -0.02 -0.24 -0.02 -0.07 25 1 0.06 -0.08 0.14 0.02 -0.02 -0.02 -0.13 0.02 0.01 28 29 30 A A A Frequencies -- 1023.9377 1048.6831 1083.4754 Red. masses -- 1.4391 1.4434 2.0215 Frc consts -- 0.8890 0.9352 1.3982 IR Inten -- 4.7886 9.0098 15.9029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.00 0.02 0.08 0.00 -0.06 0.01 -0.11 2 6 0.03 -0.08 -0.00 0.02 -0.08 0.02 -0.01 0.01 0.07 3 6 -0.05 0.03 0.02 -0.04 0.01 0.02 0.00 -0.01 0.04 4 6 0.05 0.02 0.04 -0.08 -0.02 -0.01 -0.02 -0.01 -0.05 5 1 0.02 -0.25 0.14 -0.02 0.34 -0.27 -0.02 0.14 -0.03 6 1 -0.13 0.16 -0.16 0.16 -0.16 0.14 0.04 -0.11 0.14 7 1 -0.09 -0.10 -0.01 0.16 -0.04 0.13 0.02 0.15 -0.05 8 6 -0.06 0.02 -0.08 0.08 0.07 -0.00 0.03 0.00 -0.01 9 1 -0.18 0.00 0.42 0.15 -0.17 -0.31 0.05 -0.02 -0.09 10 1 0.34 -0.02 -0.23 -0.02 -0.13 -0.20 -0.03 -0.01 -0.01 11 1 0.21 -0.07 -0.03 -0.28 0.00 0.28 -0.03 0.00 0.02 12 17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.25 0.06 0.13 0.13 0.07 0.19 0.03 -0.01 0.05 14 1 -0.02 0.05 -0.19 -0.08 0.05 -0.17 0.08 -0.00 0.06 15 6 -0.01 0.04 0.00 0.00 0.02 -0.05 -0.05 0.06 0.17 16 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.02 0.03 -0.08 -0.07 17 1 -0.05 -0.05 0.02 0.04 0.03 -0.03 -0.11 0.14 0.18 18 1 0.03 0.03 0.01 -0.07 -0.04 -0.00 0.13 0.24 -0.02 19 1 -0.03 -0.03 0.02 -0.05 -0.02 -0.06 -0.25 -0.22 0.13 20 6 0.02 -0.05 -0.00 -0.01 -0.04 0.02 0.10 -0.01 -0.09 21 1 0.03 -0.07 0.06 0.01 0.05 -0.02 0.07 -0.39 0.22 22 1 -0.02 0.07 -0.01 0.03 0.01 0.00 -0.20 0.14 -0.04 23 1 0.03 -0.08 0.10 0.09 -0.14 0.04 -0.23 0.26 0.16 24 1 -0.15 -0.08 -0.22 -0.23 -0.05 -0.15 0.01 0.00 -0.12 25 1 0.25 -0.13 0.20 0.14 -0.10 0.21 0.27 -0.06 -0.17 31 32 33 A A A Frequencies -- 1129.4545 1176.8236 1202.0756 Red. masses -- 1.4280 1.8937 1.8053 Frc consts -- 1.0733 1.5452 1.5369 IR Inten -- 81.2542 56.7608 73.9146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.00 0.01 0.01 -0.05 -0.04 0.04 2 6 -0.03 0.01 0.00 -0.04 -0.07 -0.03 -0.02 0.10 0.01 3 6 0.04 0.09 0.01 -0.02 0.05 0.20 -0.09 -0.12 0.12 4 6 -0.00 -0.06 -0.04 -0.00 -0.03 -0.11 0.05 0.04 -0.05 5 1 -0.01 0.12 0.06 -0.04 0.19 0.14 0.00 -0.08 0.12 6 1 0.06 -0.19 0.24 -0.01 -0.18 0.26 -0.14 0.09 -0.03 7 1 0.02 0.21 -0.07 -0.02 0.39 -0.18 -0.14 0.14 -0.17 8 6 -0.02 -0.09 0.01 0.01 -0.03 -0.07 0.05 0.05 -0.04 9 1 -0.03 0.19 0.05 -0.01 0.06 0.02 0.07 -0.14 -0.12 10 1 -0.10 0.14 0.30 0.11 0.04 -0.02 0.06 -0.09 -0.20 11 1 0.19 0.03 -0.31 0.16 -0.02 -0.15 -0.07 -0.02 0.13 12 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.27 0.04 0.08 0.33 0.04 0.03 0.13 -0.07 -0.22 14 1 0.23 -0.01 -0.07 -0.15 0.01 -0.11 0.18 -0.07 0.21 15 6 0.01 0.05 -0.06 0.02 -0.07 0.02 0.04 0.01 -0.05 16 6 -0.02 -0.02 0.02 -0.01 0.04 -0.00 -0.03 0.00 0.01 17 1 -0.00 -0.04 -0.02 0.02 -0.05 -0.05 0.00 -0.10 -0.05 18 1 -0.04 -0.01 0.00 0.05 -0.06 0.02 0.02 -0.03 0.02 19 1 -0.04 -0.02 -0.06 0.10 0.08 0.04 0.01 0.02 -0.04 20 6 -0.01 -0.05 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.02 21 1 0.00 0.06 -0.03 -0.01 0.04 -0.00 -0.01 0.09 -0.03 22 1 0.04 -0.02 0.01 0.04 -0.00 -0.01 0.08 -0.03 0.00 23 1 0.11 -0.17 0.05 -0.04 0.09 -0.09 0.08 -0.12 -0.01 24 1 -0.29 0.00 -0.01 0.37 -0.08 -0.15 0.03 -0.04 0.02 25 1 0.47 -0.09 -0.05 -0.35 0.06 0.13 0.60 -0.03 -0.35 34 35 36 A A A Frequencies -- 1241.6749 1284.7706 1307.6213 Red. masses -- 2.0936 1.6154 1.7191 Frc consts -- 1.9017 1.5711 1.7319 IR Inten -- 170.8749 38.5439 196.1731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 -0.11 0.05 0.04 -0.06 0.01 -0.04 2 6 -0.05 0.02 0.00 0.03 -0.04 0.06 0.05 -0.01 0.01 3 6 0.25 -0.07 0.03 -0.04 0.06 -0.12 -0.04 0.04 -0.04 4 6 -0.11 0.02 0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 5 1 -0.03 0.27 -0.32 -0.00 -0.09 0.06 0.01 -0.03 0.02 6 1 0.22 -0.04 -0.09 0.02 -0.02 0.03 -0.02 -0.01 0.02 7 1 0.21 -0.08 0.19 0.02 -0.09 0.05 -0.02 -0.02 -0.00 8 6 -0.09 0.04 -0.03 0.02 -0.02 0.04 0.02 -0.02 0.01 9 1 -0.18 -0.03 0.35 0.04 0.05 -0.07 0.03 0.05 -0.03 10 1 0.24 0.04 -0.10 -0.14 0.01 0.11 -0.07 0.01 0.06 11 1 0.15 -0.10 0.13 -0.09 0.05 -0.04 -0.06 0.03 -0.03 12 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.03 0.13 0.02 0.13 0.02 0.02 0.05 14 1 -0.29 0.00 0.13 0.07 0.02 -0.05 -0.34 0.03 0.14 15 6 0.04 -0.01 -0.01 -0.02 -0.09 -0.02 0.18 0.00 0.07 16 6 -0.02 0.01 0.00 0.00 0.03 0.02 -0.06 0.02 -0.05 17 1 0.01 -0.06 -0.04 0.12 0.05 -0.13 -0.16 -0.28 0.03 18 1 0.05 -0.02 0.02 0.09 -0.01 0.04 0.11 -0.30 0.03 19 1 0.02 0.02 -0.00 0.07 0.07 -0.02 -0.08 -0.05 0.31 20 6 -0.02 0.01 0.00 0.01 0.04 0.01 -0.07 0.01 -0.04 21 1 0.01 0.04 0.02 -0.02 -0.01 -0.04 0.14 0.13 0.38 22 1 0.07 -0.02 -0.00 -0.01 -0.02 0.02 0.41 -0.09 -0.08 23 1 0.02 -0.02 -0.03 -0.05 0.11 -0.11 0.01 -0.07 0.04 24 1 0.17 -0.09 -0.13 0.58 -0.22 -0.42 -0.24 -0.03 -0.09 25 1 0.27 0.01 -0.22 0.38 0.01 -0.20 -0.05 0.06 -0.13 37 38 39 A A A Frequencies -- 1329.0372 1350.0250 1366.9010 Red. masses -- 1.3466 1.1540 1.2283 Frc consts -- 1.4014 1.2392 1.3521 IR Inten -- 76.9692 22.2401 91.2537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.02 0.01 0.00 0.01 -0.00 0.01 -0.03 2 6 -0.03 -0.01 -0.00 -0.03 -0.01 0.01 0.05 0.00 -0.01 3 6 0.02 -0.08 0.03 0.01 -0.02 -0.01 -0.02 -0.00 0.02 4 6 0.00 0.02 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 5 1 0.01 -0.01 -0.07 -0.00 -0.02 -0.00 0.01 0.02 -0.01 6 1 -0.00 0.04 -0.06 0.02 0.00 -0.01 -0.04 0.02 -0.01 7 1 -0.04 0.01 -0.03 0.01 -0.01 0.01 -0.03 0.03 -0.03 8 6 -0.01 0.03 -0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 9 1 -0.01 -0.11 0.01 0.00 -0.03 -0.01 -0.00 0.01 0.02 10 1 0.02 -0.03 -0.07 0.00 -0.01 -0.01 -0.01 0.00 0.00 11 1 0.04 -0.02 0.06 0.02 -0.00 0.01 -0.02 -0.00 0.01 12 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.50 0.05 0.16 -0.00 -0.00 0.01 -0.25 0.03 0.08 14 1 0.63 -0.06 -0.21 0.29 -0.02 -0.12 -0.26 0.01 0.11 15 6 0.04 -0.09 0.04 -0.02 0.05 -0.02 0.04 -0.04 0.05 16 6 -0.02 0.04 -0.02 -0.02 -0.04 0.03 -0.08 -0.05 0.03 17 1 0.01 -0.03 -0.06 0.04 0.02 -0.05 0.17 0.04 -0.28 18 1 0.12 -0.18 0.04 -0.02 0.28 0.01 0.29 0.49 0.12 19 1 0.03 0.02 0.19 0.09 0.05 -0.28 0.30 0.18 -0.39 20 6 -0.00 0.02 -0.01 -0.04 0.04 -0.05 -0.00 -0.01 -0.01 21 1 0.02 0.09 -0.01 0.13 -0.15 0.52 0.02 0.14 -0.07 22 1 0.04 0.05 -0.01 0.36 -0.40 -0.02 -0.04 0.12 -0.02 23 1 -0.09 0.13 -0.09 0.09 -0.12 0.20 -0.10 0.09 -0.03 24 1 -0.12 -0.03 -0.17 0.20 -0.02 -0.03 -0.18 0.01 -0.02 25 1 -0.08 -0.00 0.15 -0.13 0.03 0.05 0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1387.5601 1401.1081 1432.1979 Red. masses -- 1.2808 1.6472 1.2311 Frc consts -- 1.4529 1.9052 1.4878 IR Inten -- 0.9786 103.9930 15.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.02 -0.04 -0.01 0.01 0.01 0.00 -0.00 2 6 -0.10 0.02 0.03 -0.03 -0.02 0.02 -0.00 0.00 -0.01 3 6 0.03 0.02 -0.06 0.01 -0.01 -0.02 -0.00 -0.01 0.02 4 6 -0.02 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.07 -0.06 5 1 -0.01 -0.05 -0.02 -0.02 -0.07 0.03 -0.06 -0.28 0.17 6 1 0.08 -0.04 0.03 0.05 -0.02 0.02 0.12 -0.15 0.33 7 1 0.05 -0.06 0.05 0.04 -0.04 0.03 0.11 -0.31 0.08 8 6 -0.01 -0.01 0.02 0.00 0.00 0.01 0.06 -0.01 -0.09 9 1 0.01 0.03 -0.07 0.00 -0.03 -0.00 -0.08 0.06 0.41 10 1 0.02 -0.01 0.00 -0.04 -0.01 0.00 -0.26 0.22 0.27 11 1 0.01 0.02 -0.04 -0.01 0.00 0.01 -0.30 -0.13 0.34 12 17 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.69 -0.08 -0.25 0.03 0.01 0.05 -0.01 0.01 0.00 14 1 0.32 -0.01 -0.12 0.28 -0.03 -0.11 0.03 -0.01 0.01 15 6 0.04 -0.04 0.04 0.13 0.15 0.03 -0.01 -0.00 -0.00 16 6 -0.04 -0.01 0.00 -0.03 -0.05 -0.00 -0.00 0.00 0.00 17 1 0.10 0.01 -0.18 -0.18 -0.26 0.13 0.02 0.01 -0.03 18 1 0.21 0.05 0.08 -0.13 0.20 -0.05 0.03 -0.02 0.01 19 1 0.07 0.04 -0.01 -0.05 -0.02 -0.22 -0.01 -0.01 0.02 20 6 -0.01 0.01 0.00 -0.01 -0.10 0.03 0.00 0.00 -0.00 21 1 -0.01 0.03 -0.03 -0.03 0.23 -0.28 -0.00 -0.01 0.00 22 1 0.04 0.13 -0.03 -0.15 0.36 -0.03 -0.00 -0.02 0.00 23 1 -0.03 0.05 -0.14 0.00 -0.10 -0.01 0.00 0.00 0.01 24 1 -0.30 0.10 0.17 0.33 -0.12 -0.19 -0.03 0.03 0.04 25 1 0.02 -0.06 0.07 -0.34 0.17 -0.10 0.00 -0.02 0.04 43 44 45 A A A Frequencies -- 1438.6350 1450.0648 1453.6873 Red. masses -- 1.0734 1.2003 1.1161 Frc consts -- 1.3089 1.4871 1.3897 IR Inten -- 0.9936 7.8829 19.2517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 2 6 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 0.00 0.01 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 4 6 0.00 -0.00 0.00 0.02 -0.08 0.06 0.00 -0.02 0.02 5 1 0.00 0.00 -0.01 0.07 0.38 -0.16 0.02 0.09 -0.06 6 1 -0.00 -0.00 0.00 -0.20 0.19 -0.38 -0.03 0.04 -0.10 7 1 -0.01 -0.00 -0.00 -0.11 0.33 -0.09 -0.03 0.09 -0.02 8 6 0.00 -0.00 -0.01 0.05 -0.01 -0.06 0.01 -0.01 -0.02 9 1 -0.00 0.01 0.03 -0.05 0.09 0.30 -0.01 0.05 0.09 10 1 -0.02 0.02 0.02 -0.19 0.15 0.20 -0.05 0.05 0.06 11 1 -0.03 -0.01 0.02 -0.27 -0.08 0.23 -0.10 -0.02 0.07 12 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.02 -0.00 -0.01 0.04 -0.07 -0.08 0.15 -0.01 -0.04 14 1 -0.00 0.00 0.01 0.06 0.05 -0.11 0.05 -0.01 -0.00 15 6 0.00 -0.06 0.01 -0.00 0.03 0.00 0.03 -0.06 -0.00 16 6 0.02 -0.02 -0.02 -0.01 -0.00 0.00 0.02 0.02 0.00 17 1 -0.30 0.15 0.44 0.05 -0.01 -0.08 -0.15 -0.07 0.20 18 1 -0.41 0.19 -0.16 0.08 -0.02 0.03 -0.24 0.05 -0.08 19 1 0.35 0.15 -0.07 -0.07 -0.04 0.02 0.12 0.09 -0.10 20 6 -0.01 0.00 0.02 -0.01 -0.00 0.01 0.02 0.01 -0.04 21 1 0.00 -0.07 0.11 -0.04 -0.11 0.01 0.10 0.35 -0.08 22 1 0.26 0.21 -0.06 0.07 0.10 -0.02 -0.29 -0.33 0.07 23 1 -0.00 0.06 -0.38 0.08 -0.06 -0.15 -0.23 0.15 0.53 24 1 -0.10 -0.00 -0.02 0.08 0.02 0.02 -0.15 -0.05 -0.07 25 1 0.10 -0.02 0.00 -0.04 -0.01 0.02 0.04 0.04 -0.06 46 47 48 A A A Frequencies -- 1495.6969 1504.8536 1510.2108 Red. masses -- 1.0639 1.0870 1.0985 Frc consts -- 1.4023 1.4503 1.4762 IR Inten -- 1.2968 0.5423 10.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.02 -0.01 0.02 -0.01 0.01 -0.01 2 6 -0.01 -0.00 -0.04 -0.02 -0.00 -0.05 0.02 0.00 0.03 3 6 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 4 6 -0.03 -0.00 0.02 0.02 0.00 0.02 -0.00 0.02 0.02 5 1 -0.01 -0.29 -0.08 0.07 0.05 -0.27 0.04 -0.23 -0.25 6 1 0.41 -0.04 -0.22 -0.11 -0.02 0.15 0.22 -0.08 0.06 7 1 0.06 0.33 0.00 -0.30 -0.13 -0.14 -0.19 0.06 -0.10 8 6 0.03 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.03 0.00 9 1 -0.03 0.15 0.23 0.03 0.15 -0.19 0.03 0.45 -0.14 10 1 -0.12 -0.21 -0.19 0.26 0.21 0.17 0.38 0.06 -0.01 11 1 -0.28 0.19 -0.23 0.03 -0.14 0.23 -0.26 0.01 0.06 12 17 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.08 0.23 0.23 0.16 0.30 0.30 -0.12 -0.18 -0.17 14 1 0.07 -0.20 0.27 0.11 -0.26 0.36 -0.05 0.16 -0.21 15 6 -0.02 0.00 -0.00 -0.03 0.01 -0.01 0.02 -0.03 0.03 16 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.00 17 1 0.02 0.02 -0.02 0.03 0.00 -0.03 -0.04 -0.18 0.02 18 1 0.02 -0.01 0.01 0.03 -0.01 0.01 -0.04 0.06 -0.02 19 1 -0.01 -0.01 0.01 -0.04 -0.02 -0.00 -0.07 -0.00 -0.13 20 6 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.04 -0.01 21 1 0.00 -0.02 0.01 0.04 0.03 0.05 -0.10 -0.17 -0.07 22 1 0.02 0.01 -0.00 0.06 0.04 -0.01 -0.09 -0.02 0.01 23 1 -0.00 0.01 -0.03 -0.06 0.06 -0.06 0.18 -0.15 0.03 24 1 -0.04 -0.02 -0.02 -0.05 -0.08 -0.08 -0.01 0.00 -0.02 25 1 -0.03 0.03 -0.03 -0.06 0.09 -0.10 0.01 -0.00 0.00 49 50 51 A A A Frequencies -- 1512.5119 1513.9510 1514.5121 Red. masses -- 1.1839 1.2244 1.0759 Frc consts -- 1.5958 1.6535 1.4539 IR Inten -- 13.7739 27.5057 6.6227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 2 6 0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.01 3 6 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.00 4 6 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.02 -0.00 0.02 5 1 0.00 -0.16 -0.06 0.01 0.07 0.00 -0.01 -0.30 -0.04 6 1 0.19 -0.03 -0.08 -0.08 0.01 0.01 0.39 -0.04 -0.20 7 1 -0.01 0.15 -0.02 -0.01 -0.04 -0.00 0.06 0.32 0.00 8 6 -0.01 -0.00 -0.01 0.00 0.02 -0.00 -0.01 0.02 -0.02 9 1 0.02 -0.02 -0.11 -0.01 -0.26 0.04 0.03 -0.34 -0.16 10 1 0.08 0.12 0.11 -0.20 -0.01 0.03 -0.07 0.22 0.24 11 1 0.09 -0.10 0.14 0.17 -0.03 -0.00 0.36 -0.21 0.24 12 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.02 -0.03 -0.03 0.08 0.16 0.16 0.00 -0.04 -0.04 14 1 -0.00 0.03 -0.05 0.05 -0.13 0.19 -0.06 0.04 -0.03 15 6 0.04 0.05 -0.02 0.05 -0.05 0.05 -0.02 -0.02 0.00 16 6 -0.06 -0.08 -0.03 -0.00 0.01 -0.01 0.02 0.03 0.01 17 1 0.01 0.59 0.03 -0.07 -0.13 0.05 0.00 -0.21 -0.02 18 1 0.09 -0.10 0.03 -0.04 0.09 -0.02 -0.03 0.03 -0.01 19 1 0.40 0.09 0.40 0.02 0.04 -0.10 -0.15 -0.04 -0.14 20 6 -0.00 0.01 -0.00 -0.02 0.10 -0.02 0.00 -0.01 0.00 21 1 -0.06 -0.04 -0.09 -0.24 -0.40 -0.20 0.03 0.03 0.05 22 1 -0.13 -0.08 0.03 -0.25 -0.07 0.04 0.07 0.03 -0.02 23 1 0.11 -0.12 0.14 0.44 -0.36 0.10 -0.06 0.07 -0.06 24 1 0.04 -0.05 -0.05 -0.08 0.01 -0.02 -0.04 -0.00 0.00 25 1 -0.05 0.06 -0.06 -0.01 -0.00 -0.00 0.02 0.00 -0.01 52 53 54 A A A Frequencies -- 1530.0064 1534.9469 2982.6325 Red. masses -- 1.1021 1.1223 1.0597 Frc consts -- 1.5200 1.5579 5.5544 IR Inten -- 31.6290 4.8849 88.7070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.05 0.06 -0.00 0.05 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 3 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 5 1 -0.08 0.07 0.36 -0.08 0.09 0.38 0.00 0.00 0.00 6 1 -0.03 0.08 -0.21 -0.07 0.07 -0.15 -0.00 -0.00 -0.00 7 1 0.35 0.10 0.17 0.36 0.04 0.18 0.00 0.00 0.00 8 6 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 9 1 0.03 0.24 -0.19 0.01 0.15 -0.09 0.00 0.00 0.00 10 1 0.30 0.13 0.08 0.17 0.06 0.02 -0.00 0.00 -0.00 11 1 -0.08 -0.07 0.15 -0.07 -0.03 0.07 -0.00 -0.00 -0.00 12 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.01 0.13 0.16 -0.01 -0.02 -0.03 -0.00 0.01 -0.00 14 1 0.06 -0.12 0.15 0.03 0.01 -0.02 -0.00 -0.01 -0.00 15 6 0.04 -0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 0.01 -0.06 17 1 -0.03 -0.03 0.03 0.03 -0.02 -0.03 -0.13 0.02 -0.12 18 1 -0.03 0.01 -0.01 0.03 0.02 0.01 -0.31 0.02 0.91 19 1 0.01 0.01 -0.02 -0.03 -0.01 -0.02 0.08 -0.15 -0.04 20 6 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 21 1 -0.00 0.04 -0.03 -0.03 -0.12 0.01 0.05 -0.02 -0.02 22 1 -0.03 -0.02 0.01 0.00 0.02 -0.00 0.01 0.01 0.08 23 1 0.01 -0.01 0.04 0.06 -0.03 -0.05 -0.02 -0.02 -0.00 24 1 0.20 0.23 0.24 -0.33 -0.29 -0.32 0.00 0.01 -0.01 25 1 0.11 -0.25 0.28 -0.14 0.31 -0.35 -0.01 -0.02 -0.01 55 56 57 A A A Frequencies -- 3017.8630 3054.7503 3060.4467 Red. masses -- 1.0517 1.0623 1.0373 Frc consts -- 5.6432 5.8403 5.7246 IR Inten -- 52.7641 18.9525 13.4852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.05 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 5 1 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.31 0.00 -0.06 6 1 0.00 0.00 0.00 0.01 0.04 0.02 0.15 0.46 0.21 7 1 0.00 -0.00 -0.00 0.02 -0.01 -0.03 0.15 -0.05 -0.27 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 9 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.34 0.01 0.09 10 1 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.07 0.27 -0.23 11 1 0.00 0.00 0.00 0.01 0.03 0.01 -0.11 -0.45 -0.23 12 17 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.01 0.06 -0.04 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 -0.03 -0.13 -0.07 0.00 0.01 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 0.03 -0.00 -0.09 -0.01 0.00 0.03 0.00 -0.00 -0.00 19 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.02 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 -0.00 21 1 0.28 -0.09 -0.13 0.01 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.13 0.15 0.88 -0.01 -0.01 -0.07 0.00 0.00 0.00 23 1 -0.17 -0.18 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.00 -0.02 0.01 0.02 -0.29 0.19 0.00 -0.01 0.00 25 1 0.02 0.05 0.03 0.27 0.75 0.46 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 3065.1110 3078.9164 3086.6163 Red. masses -- 1.0384 1.0821 1.0605 Frc consts -- 5.7478 6.0438 5.9529 IR Inten -- 15.8981 12.1476 15.9644 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 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.06 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 -0.33 0.00 -0.06 -0.00 0.00 -0.00 -0.04 0.00 -0.01 6 1 0.15 0.48 0.21 0.00 0.01 0.00 0.01 0.05 0.02 7 1 0.16 -0.05 -0.28 0.00 -0.00 -0.00 0.02 -0.01 -0.04 8 6 0.01 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.32 -0.00 -0.09 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 10 1 0.06 -0.26 0.22 0.00 -0.00 0.00 0.01 -0.04 0.03 11 1 0.11 0.42 0.21 0.00 0.00 0.00 0.01 0.05 0.03 12 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.05 -0.03 0.00 -0.02 0.02 0.06 -0.41 0.32 14 1 -0.02 -0.07 -0.04 0.01 0.03 0.02 0.18 0.70 0.40 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 19 1 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.05 0.04 0.05 0.00 -0.00 -0.00 21 1 -0.01 0.00 0.00 0.81 -0.26 -0.30 -0.04 0.01 0.01 22 1 0.00 0.00 0.00 -0.07 -0.05 -0.35 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.15 -0.15 -0.01 0.01 0.01 0.00 24 1 -0.00 0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.05 0.04 25 1 -0.03 -0.07 -0.05 -0.01 -0.02 -0.01 0.04 0.12 0.07 61 62 63 A A A Frequencies -- 3103.4688 3132.7201 3134.9608 Red. masses -- 1.0698 1.1002 1.1001 Frc consts -- 6.0707 6.3615 6.3701 IR Inten -- 3.3570 6.4822 14.1363 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 -0.02 0.01 2 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.01 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.02 0.03 0.03 -0.03 -0.04 -0.05 5 1 0.00 -0.00 0.00 -0.33 0.01 -0.06 0.42 -0.02 0.07 6 1 0.00 0.00 0.00 -0.09 -0.29 -0.13 0.14 0.44 0.19 7 1 -0.00 0.00 0.00 0.13 -0.03 -0.21 -0.21 0.05 0.36 8 6 -0.00 -0.00 0.00 -0.04 -0.07 -0.01 -0.01 -0.04 0.00 9 1 0.00 -0.00 0.00 0.40 -0.01 0.10 0.14 -0.01 0.04 10 1 -0.00 0.00 -0.00 -0.09 0.32 -0.29 -0.05 0.21 -0.18 11 1 0.00 0.00 0.00 0.12 0.50 0.26 0.06 0.26 0.13 12 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.01 -0.09 0.07 0.04 -0.27 0.22 14 1 -0.00 -0.01 -0.00 -0.02 -0.06 -0.04 -0.04 -0.16 -0.10 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.36 -0.06 0.25 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.07 -0.01 0.20 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.36 0.78 0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.15 -0.11 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.05 0.03 64 65 66 A A A Frequencies -- 3140.8058 3152.0066 3153.9752 Red. masses -- 1.1022 1.1047 1.1039 Frc consts -- 6.4062 6.4665 6.4697 IR Inten -- 21.7915 10.1809 35.2929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.00 2 6 -0.00 -0.07 0.02 -0.00 -0.01 0.00 0.00 0.01 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.02 -0.01 -0.02 0.05 -0.01 -0.03 -0.06 0.01 0.03 5 1 0.21 -0.01 0.04 -0.37 0.01 -0.08 0.51 -0.01 0.10 6 1 0.05 0.18 0.08 0.02 0.04 0.01 -0.01 0.00 0.01 7 1 -0.07 0.02 0.11 -0.22 0.07 0.40 0.25 -0.08 -0.45 8 6 -0.02 -0.03 -0.00 -0.05 0.03 -0.04 -0.04 0.02 -0.03 9 1 0.19 -0.00 0.05 0.54 0.01 0.14 0.46 0.01 0.11 10 1 -0.03 0.11 -0.10 0.09 -0.39 0.33 0.07 -0.31 0.26 11 1 0.05 0.21 0.11 -0.01 0.01 -0.00 -0.00 0.02 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.09 0.53 -0.43 -0.00 0.04 -0.03 0.02 -0.11 0.09 14 1 0.10 0.36 0.22 0.01 0.04 0.02 -0.02 -0.07 -0.04 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 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 0.00 0.00 -0.00 -0.00 22 1 -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 0.02 -0.26 0.18 -0.01 0.16 -0.11 0.01 -0.11 0.08 25 1 -0.03 -0.07 -0.05 0.02 0.06 0.04 -0.02 -0.04 -0.03 67 68 69 A A A Frequencies -- 3160.9144 3185.6989 3190.4764 Red. masses -- 1.1013 1.1057 1.1017 Frc consts -- 6.4829 6.6113 6.6071 IR Inten -- 10.6510 4.3334 8.2174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 0.16 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.12 -0.04 -0.21 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.01 0.03 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.03 0.23 -0.18 -0.00 -0.00 0.00 -0.00 0.01 -0.00 14 1 0.04 0.16 0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.07 0.04 -0.04 0.01 -0.00 0.00 17 1 -0.01 0.00 -0.01 0.70 -0.11 0.52 -0.06 0.01 -0.04 18 1 0.00 0.00 -0.01 -0.04 0.01 0.06 0.00 -0.00 -0.01 19 1 0.01 -0.01 0.00 0.19 -0.41 -0.06 -0.01 0.03 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.07 -0.05 -0.01 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.24 -0.08 -0.10 22 1 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 0.02 0.14 23 1 -0.01 -0.01 -0.00 0.06 0.06 0.01 0.65 0.68 0.11 24 1 -0.05 0.68 -0.48 0.00 0.01 -0.00 -0.00 0.01 -0.01 25 1 0.09 0.24 0.16 0.00 0.01 0.00 0.01 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 Molecular mass: 147.09405 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 836.760983 2659.379512 2902.921598 X 0.999493 -0.030664 -0.008578 Y 0.029801 0.995749 -0.087148 Z 0.011214 0.086849 0.996158 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10351 0.03257 0.02984 Rotational constants (GHZ): 2.15682 0.67863 0.62170 Zero-point vibrational energy 586937.9 (Joules/Mol) 140.28153 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.59 73.64 137.60 162.86 207.49 (Kelvin) 270.06 289.84 364.61 411.70 426.14 450.16 525.72 550.21 597.97 621.77 708.40 729.62 796.04 1126.07 1159.40 1182.81 1214.59 1309.70 1372.30 1384.42 1421.13 1450.74 1473.22 1508.82 1558.88 1625.03 1693.19 1729.52 1786.49 1848.50 1881.38 1912.19 1942.38 1966.67 1996.39 2015.88 2060.61 2069.87 2086.32 2091.53 2151.97 2165.15 2172.86 2176.17 2178.24 2179.05 2201.34 2208.45 4291.34 4342.03 4395.10 4403.30 4410.01 4429.87 4440.95 4465.20 4507.29 4510.51 4518.92 4535.03 4537.87 4547.85 4583.51 4590.38 Zero-point correction= 0.223553 (Hartree/Particle) Thermal correction to Energy= 0.235761 Thermal correction to Enthalpy= 0.236705 Thermal correction to Gibbs Free Energy= 0.184891 Sum of electronic and zero-point Energies= -774.271474 Sum of electronic and thermal Energies= -774.259266 Sum of electronic and thermal Enthalpies= -774.258322 Sum of electronic and thermal Free Energies= -774.310136 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 147.942 43.999 109.051 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.868 Rotational 0.889 2.981 30.247 Vibrational 146.165 38.037 37.936 Vibration 1 0.594 1.982 5.515 Vibration 2 0.595 1.977 4.771 Vibration 3 0.603 1.952 3.541 Vibration 4 0.607 1.939 3.213 Vibration 5 0.616 1.909 2.747 Vibration 6 0.632 1.857 2.250 Vibration 7 0.638 1.838 2.120 Vibration 8 0.665 1.757 1.707 Vibration 9 0.684 1.699 1.497 Vibration 10 0.690 1.681 1.438 Vibration 11 0.701 1.649 1.347 Vibration 12 0.739 1.543 1.099 Vibration 13 0.752 1.508 1.030 Vibration 14 0.779 1.436 0.907 Vibration 15 0.793 1.400 0.852 Vibration 16 0.848 1.267 0.677 Vibration 17 0.862 1.234 0.641 Vibration 18 0.909 1.133 0.537 Q Log10(Q) Ln(Q) Total Bot 0.903640D-85 -85.044005 -195.821057 Total V=0 0.606841D+18 17.783075 40.947044 Vib (Bot) 0.141643D-98 -98.848805 -227.607786 Vib (Bot) 1 0.588673D+01 0.769874 1.772701 Vib (Bot) 2 0.403824D+01 0.606192 1.395809 Vib (Bot) 3 0.214775D+01 0.331983 0.764419 Vib (Bot) 4 0.180817D+01 0.257239 0.592315 Vib (Bot) 5 0.140837D+01 0.148717 0.342433 Vib (Bot) 6 0.106717D+01 0.028233 0.065009 Vib (Bot) 7 0.989249D+00 -0.004695 -0.010810 Vib (Bot) 8 0.768901D+00 -0.114130 -0.262793 Vib (Bot) 9 0.669706D+00 -0.174116 -0.400916 Vib (Bot) 10 0.643467D+00 -0.191474 -0.440884 Vib (Bot) 11 0.603360D+00 -0.219424 -0.505242 Vib (Bot) 12 0.499818D+00 -0.301188 -0.693511 Vib (Bot) 13 0.471998D+00 -0.326060 -0.750781 Vib (Bot) 14 0.423902D+00 -0.372735 -0.858253 Vib (Bot) 15 0.402514D+00 -0.395219 -0.910025 Vib (Bot) 16 0.336061D+00 -0.473582 -1.090462 Vib (Bot) 17 0.322045D+00 -0.492084 -1.133065 Vib (Bot) 18 0.282752D+00 -0.548594 -1.263185 Vib (V=0) 0.951206D+04 3.978275 9.160316 Vib (V=0) 1 0.640793D+01 0.806718 1.857536 Vib (V=0) 2 0.456908D+01 0.659829 1.519312 Vib (V=0) 3 0.270518D+01 0.432196 0.995168 Vib (V=0) 4 0.237603D+01 0.375851 0.865429 Vib (V=0) 5 0.199449D+01 0.299832 0.690389 Vib (V=0) 6 0.167849D+01 0.224920 0.517897 Vib (V=0) 7 0.160843D+01 0.206402 0.475257 Vib (V=0) 8 0.141717D+01 0.151423 0.348665 Vib (V=0) 9 0.133577D+01 0.125731 0.289506 Vib (V=0) 10 0.131489D+01 0.118890 0.273755 Vib (V=0) 11 0.128361D+01 0.108433 0.249676 Vib (V=0) 12 0.120698D+01 0.081699 0.188120 Vib (V=0) 13 0.118759D+01 0.074667 0.171927 Vib (V=0) 14 0.115551D+01 0.062774 0.144542 Vib (V=0) 15 0.114189D+01 0.057623 0.132681 Vib (V=0) 16 0.110244D+01 0.042356 0.097528 Vib (V=0) 17 0.109474D+01 0.039310 0.090515 Vib (V=0) 18 0.107441D+01 0.031171 0.071773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.701208D+08 7.845847 18.065729 Rotational 0.909817D+06 5.958954 13.720999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000704 -0.000004370 0.000000910 2 6 -0.000000757 0.000001991 -0.000000542 3 6 0.000000502 -0.000003030 0.000001521 4 6 -0.000003077 -0.000000053 0.000003110 5 1 -0.000002592 -0.000003994 0.000004974 6 1 -0.000004864 -0.000003058 0.000006319 7 1 -0.000000899 -0.000005822 0.000004091 8 6 -0.000003225 0.000003434 0.000001462 9 1 -0.000002810 0.000001859 0.000002165 10 1 -0.000000664 0.000004938 -0.000000736 11 1 -0.000004375 0.000004664 0.000003450 12 17 0.000002150 -0.000002259 -0.000002506 13 1 0.000000281 0.000003753 -0.000003546 14 1 -0.000002222 0.000002660 0.000000649 15 6 0.000001987 0.000006256 0.000002778 16 6 0.000004521 -0.000002887 -0.000004326 17 1 -0.000000916 0.000001909 -0.000001612 18 1 -0.000001291 -0.000003095 0.000001939 19 1 -0.000002817 0.000000701 0.000002942 20 6 -0.000000727 -0.000003616 -0.000004358 21 1 0.000005978 0.000000135 -0.000006593 22 1 0.000003870 0.000005619 -0.000005024 23 1 0.000006492 0.000001541 -0.000006135 24 1 0.000002942 -0.000003836 0.000000537 25 1 0.000003218 -0.000003440 -0.000001471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000003372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003418 RMS 0.000000923 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 --- 0.00054 0.00081 0.00233 0.00295 0.00388 Eigenvalues --- 0.00504 0.00595 0.01988 0.03328 0.03819 Eigenvalues --- 0.04073 0.04129 0.04422 0.04533 0.04562 Eigenvalues --- 0.04667 0.04738 0.04815 0.04859 0.05384 Eigenvalues --- 0.05472 0.06463 0.07105 0.07242 0.07571 Eigenvalues --- 0.10297 0.11011 0.11836 0.12416 0.12615 Eigenvalues --- 0.12665 0.12975 0.13358 0.13509 0.14176 Eigenvalues --- 0.14554 0.14700 0.15024 0.15037 0.15461 Eigenvalues --- 0.17216 0.18583 0.19091 0.19758 0.19951 Eigenvalues --- 0.22675 0.24545 0.28782 0.29774 0.31600 Eigenvalues --- 0.32071 0.32661 0.33002 0.33338 0.33863 Eigenvalues --- 0.33909 0.33979 0.34129 0.34419 0.34451 Eigenvalues --- 0.34613 0.34799 0.34830 0.35078 0.35173 Eigenvalues --- 0.35480 0.35741 0.35858 0.38082 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016854 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96946 -0.00000 0.00000 -0.00001 -0.00001 2.96945 R2 2.77052 -0.00000 0.00000 -0.00000 -0.00000 2.77052 R3 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R4 2.07473 0.00000 0.00000 0.00000 0.00000 2.07473 R5 2.91288 -0.00000 0.00000 0.00000 0.00000 2.91288 R6 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R7 2.06988 -0.00000 0.00000 0.00000 0.00000 2.06988 R8 2.88491 -0.00000 0.00000 -0.00001 -0.00001 2.88491 R9 2.89248 0.00000 0.00000 0.00000 0.00000 2.89249 R10 3.53390 0.00000 0.00000 0.00001 0.00001 3.53391 R11 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R12 2.07220 0.00000 0.00000 0.00000 0.00000 2.07221 R13 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 R14 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R16 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 R17 2.76617 0.00000 0.00000 0.00001 0.00001 2.76618 R18 2.76968 -0.00000 0.00000 -0.00001 -0.00001 2.76967 R19 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R20 2.09378 -0.00000 0.00000 -0.00001 -0.00001 2.09377 R21 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 R22 2.07670 -0.00000 0.00000 -0.00001 -0.00001 2.07669 R23 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 R24 2.05919 0.00000 0.00000 0.00001 0.00001 2.05920 A1 1.90248 -0.00000 0.00000 -0.00001 -0.00001 1.90247 A2 1.91973 0.00000 0.00000 0.00003 0.00003 1.91975 A3 1.86630 0.00000 0.00000 -0.00001 -0.00001 1.86629 A4 1.94094 0.00000 0.00000 0.00002 0.00002 1.94095 A5 1.90246 0.00000 0.00000 -0.00000 -0.00000 1.90246 A6 1.93020 -0.00000 0.00000 -0.00002 -0.00002 1.93018 A7 1.98354 -0.00000 0.00000 0.00001 0.00001 1.98354 A8 1.91883 -0.00000 0.00000 -0.00002 -0.00002 1.91881 A9 1.90136 0.00000 0.00000 0.00001 0.00001 1.90136 A10 1.90191 0.00000 0.00000 0.00001 0.00001 1.90192 A11 1.87424 -0.00000 0.00000 -0.00001 -0.00001 1.87423 A12 1.88086 0.00000 0.00000 0.00001 0.00001 1.88087 A13 1.98982 -0.00000 0.00000 -0.00001 -0.00001 1.98981 A14 1.90170 0.00000 0.00000 0.00000 0.00000 1.90170 A15 1.87755 -0.00000 0.00000 -0.00000 -0.00000 1.87754 A16 1.94880 0.00000 0.00000 0.00001 0.00001 1.94881 A17 1.87453 0.00000 0.00000 -0.00000 -0.00000 1.87453 A18 1.86587 -0.00000 0.00000 -0.00000 -0.00000 1.86587 A19 1.92510 0.00000 0.00000 0.00000 0.00000 1.92510 A20 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A21 1.96136 0.00000 0.00000 0.00001 0.00001 1.96137 A22 1.88939 -0.00000 0.00000 -0.00000 -0.00000 1.88938 A23 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A24 1.89471 -0.00000 0.00000 -0.00000 -0.00000 1.89471 A25 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A26 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A27 1.90552 0.00000 0.00000 0.00001 0.00001 1.90552 A28 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A29 1.88976 -0.00000 0.00000 -0.00000 -0.00000 1.88976 A30 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89455 A31 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A32 2.10342 0.00000 0.00000 0.00001 0.00001 2.10343 A33 2.08582 -0.00000 0.00000 -0.00001 -0.00001 2.08582 A34 1.98976 -0.00000 0.00000 -0.00002 -0.00002 1.98974 A35 1.82604 0.00000 0.00000 0.00002 0.00002 1.82606 A36 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A37 1.88291 -0.00000 0.00000 -0.00002 -0.00002 1.88289 A38 1.96305 -0.00000 0.00000 -0.00000 -0.00000 1.96305 A39 1.83377 0.00000 0.00000 0.00002 0.00002 1.83379 A40 1.91544 -0.00000 0.00000 0.00002 0.00002 1.91546 A41 1.86975 0.00000 0.00000 -0.00001 -0.00001 1.86973 A42 1.99322 -0.00000 0.00000 -0.00001 -0.00001 1.99320 A43 1.81773 0.00000 0.00000 0.00003 0.00003 1.81776 A44 1.94326 0.00000 0.00000 0.00002 0.00002 1.94327 A45 1.91478 -0.00000 0.00000 -0.00003 -0.00003 1.91475 D1 -3.04192 -0.00000 0.00000 -0.00014 -0.00014 -3.04206 D2 -0.90496 0.00000 0.00000 -0.00014 -0.00014 -0.90509 D3 1.15248 0.00000 0.00000 -0.00014 -0.00014 1.15234 D4 1.10899 -0.00000 0.00000 -0.00016 -0.00016 1.10883 D5 -3.03723 -0.00000 0.00000 -0.00016 -0.00016 -3.03739 D6 -0.97979 -0.00000 0.00000 -0.00016 -0.00016 -0.97996 D7 -0.98768 -0.00000 0.00000 -0.00015 -0.00015 -0.98783 D8 1.14928 -0.00000 0.00000 -0.00015 -0.00015 1.14913 D9 -3.07647 -0.00000 0.00000 -0.00015 -0.00015 -3.07662 D10 -1.87917 -0.00000 0.00000 -0.00007 -0.00007 -1.87924 D11 1.26144 -0.00000 0.00000 -0.00008 -0.00008 1.26136 D12 0.24024 -0.00000 0.00000 -0.00003 -0.00003 0.24021 D13 -2.90234 0.00000 0.00000 -0.00004 -0.00004 -2.90238 D14 2.37275 0.00000 0.00000 -0.00005 -0.00005 2.37270 D15 -0.76983 0.00000 0.00000 -0.00006 -0.00006 -0.76989 D16 -0.95049 -0.00000 0.00000 -0.00007 -0.00007 -0.95056 D17 -3.14026 -0.00000 0.00000 -0.00008 -0.00008 -3.14034 D18 1.12612 -0.00000 0.00000 -0.00008 -0.00008 1.12604 D19 -3.09677 0.00000 0.00000 -0.00005 -0.00005 -3.09682 D20 0.99665 0.00000 0.00000 -0.00006 -0.00006 0.99658 D21 -1.02016 0.00000 0.00000 -0.00006 -0.00006 -1.02021 D22 1.15363 -0.00000 0.00000 -0.00006 -0.00006 1.15357 D23 -1.03614 -0.00000 0.00000 -0.00007 -0.00007 -1.03622 D24 -3.05294 -0.00000 0.00000 -0.00007 -0.00007 -3.05301 D25 -3.08670 -0.00000 0.00000 -0.00000 -0.00000 -3.08670 D26 -1.01330 -0.00000 0.00000 -0.00001 -0.00001 -1.01330 D27 1.08924 -0.00000 0.00000 -0.00000 -0.00000 1.08923 D28 -0.92206 0.00000 0.00000 0.00000 0.00000 -0.92205 D29 1.15135 -0.00000 0.00000 0.00000 0.00000 1.15135 D30 -3.02931 -0.00000 0.00000 0.00000 0.00000 -3.02930 D31 1.11816 0.00000 0.00000 0.00001 0.00001 1.11817 D32 -3.09162 0.00000 0.00000 0.00000 0.00000 -3.09162 D33 -0.98909 0.00000 0.00000 0.00001 0.00001 -0.98908 D34 -3.07640 -0.00000 0.00000 -0.00006 -0.00006 -3.07645 D35 -0.96252 -0.00000 0.00000 -0.00006 -0.00006 -0.96258 D36 1.13093 -0.00000 0.00000 -0.00005 -0.00005 1.13087 D37 0.99336 0.00000 0.00000 -0.00006 -0.00006 0.99331 D38 3.10724 0.00000 0.00000 -0.00006 -0.00006 3.10718 D39 -1.08249 0.00000 0.00000 -0.00006 -0.00006 -1.08255 D40 -1.05209 -0.00000 0.00000 -0.00006 -0.00006 -1.05215 D41 1.06179 -0.00000 0.00000 -0.00007 -0.00007 1.06172 D42 -3.12795 -0.00000 0.00000 -0.00006 -0.00006 -3.12801 D43 2.85686 0.00000 0.00000 -0.00001 -0.00001 2.85685 D44 -1.37349 -0.00000 0.00000 -0.00003 -0.00003 -1.37351 D45 0.60334 0.00000 0.00000 0.00001 0.00001 0.60335 D46 -0.28376 -0.00000 0.00000 -0.00000 -0.00000 -0.28376 D47 1.76909 -0.00000 0.00000 -0.00002 -0.00002 1.76907 D48 -2.53727 0.00000 0.00000 0.00002 0.00002 -2.53725 D49 2.37121 -0.00000 0.00000 0.00022 0.00022 2.37142 D50 -1.94880 0.00000 0.00000 0.00025 0.00025 -1.94855 D51 0.17521 0.00000 0.00000 0.00019 0.00019 0.17540 D52 -0.77137 -0.00000 0.00000 0.00021 0.00021 -0.77116 D53 1.19181 0.00000 0.00000 0.00024 0.00024 1.19205 D54 -2.96736 0.00000 0.00000 0.00018 0.00018 -2.96718 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.002234D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5714 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4661 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5306 -DE/DX = 0.0 ! ! R10 R(3,12) 1.8701 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0932 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0966 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0932 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0961 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4638 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4656 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0909 -DE/DX = 0.0 ! ! R20 R(16,18) 1.108 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0951 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0989 -DE/DX = 0.0 ! ! R23 R(20,22) 1.1043 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.004 -DE/DX = 0.0 ! ! A2 A(2,1,24) 109.9922 -DE/DX = 0.0 ! ! A3 A(2,1,25) 106.931 -DE/DX = 0.0 ! ! A4 A(15,1,24) 111.2076 -DE/DX = 0.0 ! ! A5 A(15,1,25) 109.0028 -DE/DX = 0.0 ! ! A6 A(24,1,25) 110.5921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6484 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.941 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.9396 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.9713 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.386 -DE/DX = 0.0 ! ! A12 A(13,2,14) 107.7656 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0081 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9595 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.5755 -DE/DX = 0.0 ! ! A16 A(4,3,8) 111.6579 -DE/DX = 0.0 ! ! A17 A(4,3,12) 107.4026 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.9065 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2999 -DE/DX = 0.0 ! ! A20 A(3,4,6) 109.1206 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.3779 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2539 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1293 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5587 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.4312 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.5178 -DE/DX = 0.0 ! ! A27 A(3,8,11) 109.178 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.8128 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.2753 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.5495 -DE/DX = 0.0 ! ! A31 A(1,15,16) 119.9741 -DE/DX = 0.0 ! ! A32 A(1,15,20) 120.517 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.5089 -DE/DX = 0.0 ! ! A34 A(15,16,17) 114.0047 -DE/DX = 0.0 ! ! A35 A(15,16,18) 104.6242 -DE/DX = 0.0 ! ! A36 A(15,16,19) 111.9715 -DE/DX = 0.0 ! ! A37 A(17,16,18) 107.8825 -DE/DX = 0.0 ! ! A38 A(17,16,19) 112.4745 -DE/DX = 0.0 ! ! A39 A(18,16,19) 105.0672 -DE/DX = 0.0 ! ! A40 A(15,20,21) 109.7467 -DE/DX = 0.0 ! ! A41 A(15,20,22) 107.1287 -DE/DX = 0.0 ! ! A42 A(15,20,23) 114.2031 -DE/DX = 0.0 ! ! A43 A(21,20,22) 104.1484 -DE/DX = 0.0 ! ! A44 A(21,20,23) 111.3403 -DE/DX = 0.0 ! ! A45 A(22,20,23) 109.7088 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -174.2893 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -51.8503 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 66.0321 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 63.5406 -DE/DX = 0.0 ! ! D5 D(24,1,2,13) -174.0204 -DE/DX = 0.0 ! ! D6 D(24,1,2,14) -56.138 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -56.5901 -DE/DX = 0.0 ! ! D8 D(25,1,2,13) 65.849 -DE/DX = 0.0 ! ! D9 D(25,1,2,14) -176.2687 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -107.6683 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) 72.275 -DE/DX = 0.0 ! ! D12 D(24,1,15,16) 13.765 -DE/DX = 0.0 ! ! D13 D(24,1,15,20) -166.2917 -DE/DX = 0.0 ! ! D14 D(25,1,15,16) 135.9487 -DE/DX = 0.0 ! ! D15 D(25,1,15,20) -44.1079 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -54.4591 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -179.9239 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) 64.5219 -DE/DX = 0.0 ! ! D19 D(13,2,3,4) -177.4316 -DE/DX = 0.0 ! ! D20 D(13,2,3,8) 57.1036 -DE/DX = 0.0 ! ! D21 D(13,2,3,12) -58.4506 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) 66.0982 -DE/DX = 0.0 ! ! D23 D(14,2,3,8) -59.3666 -DE/DX = 0.0 ! ! D24 D(14,2,3,12) -174.9208 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -176.8549 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -58.0576 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 62.4088 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -52.8301 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 65.9673 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -173.5664 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 64.0659 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) -177.1368 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -56.6704 -DE/DX = 0.0 ! ! D34 D(2,3,8,9) -176.2647 -DE/DX = 0.0 ! ! D35 D(2,3,8,10) -55.1483 -DE/DX = 0.0 ! ! D36 D(2,3,8,11) 64.7974 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 56.9155 -DE/DX = 0.0 ! ! D38 D(4,3,8,10) 178.0319 -DE/DX = 0.0 ! ! D39 D(4,3,8,11) -62.0224 -DE/DX = 0.0 ! ! D40 D(12,3,8,9) -60.2804 -DE/DX = 0.0 ! ! D41 D(12,3,8,10) 60.836 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -179.2183 -DE/DX = 0.0 ! ! D43 D(1,15,16,17) 163.6858 -DE/DX = 0.0 ! ! D44 D(1,15,16,18) -78.695 -DE/DX = 0.0 ! ! D45 D(1,15,16,19) 34.569 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -16.2581 -DE/DX = 0.0 ! ! D47 D(20,15,16,18) 101.3611 -DE/DX = 0.0 ! ! D48 D(20,15,16,19) -145.3749 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 135.8601 -DE/DX = 0.0 ! ! D50 D(1,15,20,22) -111.658 -DE/DX = 0.0 ! ! D51 D(1,15,20,23) 10.039 -DE/DX = 0.0 ! ! D52 D(16,15,20,21) -44.1963 -DE/DX = 0.0 ! ! D53 D(16,15,20,22) 68.2856 -DE/DX = 0.0 ! ! D54 D(16,15,20,23) -170.0174 -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 0.449157D+01 0.114164D+02 0.380811D+02 x -0.369643D+01 -0.939540D+01 -0.313397D+02 y -0.141297D+01 -0.359140D+01 -0.119796D+02 z -0.212463D+01 -0.540028D+01 -0.180134D+02 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 0.125368D+03 0.185777D+02 0.206705D+02 aniso 0.381977D+02 0.566031D+01 0.629794D+01 xx 0.131538D+03 0.194919D+02 0.216877D+02 yx 0.595280D+01 0.882114D+00 0.981484D+00 yy 0.125822D+03 0.186450D+02 0.207453D+02 zx 0.201656D+02 0.298824D+01 0.332486D+01 zy 0.178717D+01 0.264831D+00 0.294664D+00 zz 0.118745D+03 0.175962D+02 0.195784D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08613379 0.08729057 0.22463452 6 -2.29334200 1.05489008 -1.26518083 6 -1.72554888 1.78342920 -4.02773760 6 0.40373774 3.70782494 -4.32024381 1 0.63889415 4.21997049 -6.30771902 1 -0.08027564 5.42191088 -3.26115408 1 2.21117337 2.99262537 -3.62275623 6 -4.16813372 2.69537338 -5.28017487 1 -3.84396955 3.10633812 -7.27868730 1 -5.67142033 1.28608858 -5.12496466 1 -4.79915805 4.43679214 -4.35298956 17 -0.73552936 -1.15433093 -5.72417600 1 -3.77295928 -0.38548647 -1.24127046 1 -3.03727441 2.74023670 -0.32147325 6 -0.71242811 -0.79051911 2.72814265 6 -0.09504947 0.69804714 4.97641239 1 -1.19607977 0.19357776 6.64455231 1 1.91198182 0.25125399 5.37150124 1 -0.12796512 2.73127107 4.59192949 6 -2.13123727 -3.15319264 3.00357541 1 -1.36824472 -4.24842217 4.59448891 1 -4.06073767 -2.64385023 3.61375716 1 -2.22237228 -4.28812141 1.28779698 1 1.48520343 1.59439494 0.37394051 1 0.85434320 -1.51856224 -0.84100249 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.449157D+01 0.114164D+02 0.380811D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.449157D+01 0.114164D+02 0.380811D+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 0.125368D+03 0.185777D+02 0.206705D+02 aniso 0.381977D+02 0.566031D+01 0.629794D+01 xx 0.104153D+03 0.154339D+02 0.171725D+02 yx 0.974724D+00 0.144439D+00 0.160710D+00 yy 0.124528D+03 0.184531D+02 0.205318D+02 zx 0.366922D+01 0.543722D+00 0.604973D+00 zy -0.181835D+01 -0.269451D+00 -0.299805D+00 zz 0.147425D+03 0.218461D+02 0.243070D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C8H16Cl1(1+)\BESSELMAN\24-D ec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C8H16Cl(+1) tertiary cation\\1,1\C,-0.0650866051,-0.0884946 613,-0.0792092984\C,-0.0064955052,-0.096812411,1.4910474974\C,1.426664 3836,-0.0493638221,2.0565643054\C,2.341722458,-1.1486373527,1.52283638 33\H,3.322120127,-1.0924618723,2.0031781867\H,1.9015473525,-2.12604450 56,1.7538605709\H,2.4881360131,-1.0798090258,0.4420506606\C,1.35866072 56,-0.0638554481,3.5856207027\H,2.3598990437,0.0358246029,4.0131190308 \H,0.7302556816,0.7457801491,3.9668444478\H,0.9364463153,-1.0191238208 ,3.918235657\Cl,2.1752452555,1.5911180844,1.5610086643\H,-0.5738451401 ,0.7478269394,1.8896538039\H,-0.4733970308,-1.0166514933,1.8593636178\ C,-1.4652834334,0.0023271172,-0.5042319553\C,-2.1294674894,-1.16415605 77,-1.0880739907\H,-3.2176058695,-1.0904297607,-1.1101169888\H,-1.7693 387365,-1.1960433168,-2.1354067046\H,-1.7823338577,-2.100741379,-0.639 0270491\C,-2.2105665179,1.2547095229,-0.348601917\H,-2.7871548405,1.45 95411789,-1.261436189\H,-2.9805078089,1.0811628733,0.4237442992\H,-1.5 949555569,2.1090407787,-0.0683587233\H,0.4100078066,-0.98741647,-0.474 9877761\H,0.4692483341,0.810143905,-0.4143439023\\Version=ES64L-G16Rev C.01\State=1-A\HF=-774.4950272\RMSD=1.852e-09\RMSF=3.372e-06\ZeroPoint =0.2235528\Thermal=0.2357608\ETot=-774.2592664\HTot=-774.2583222\GTot= -774.3101359\Dipole=-3.6964334,-1.4129668,-2.1246323\DipoleDeriv=-0.64 46326,-0.0913297,-0.5022696,-0.1572246,0.0044467,-0.0234308,-0.7686306 ,0.0247958,-0.7156564,-0.2276662,-0.0097083,-0.1738582,0.0152322,0.015 9857,0.0332674,0.5245364,0.0240772,0.6355631,0.8555752,0.3695206,0.197 3295,0.4395947,1.1857213,-0.1705424,-0.303951,-0.2485677,0.2039232,-0. 0657083,-0.0162515,0.0079566,-0.0187935,-0.0803435,-0.0175332,0.036898 1,-0.0021925,0.01736,-0.0934206,0.0238994,-0.0800721,-0.0046646,0.0749 989,-0.0198144,-0.1072094,-0.0111394,0.0376325,0.0407266,-0.0608219,0. 0369813,-0.0617761,-0.1219788,0.0350727,0.0370631,0.0256107,0.0835917, 0.0964735,0.0235515,0.015836,0.0241358,0.0608077,0.0231963,0.0283235,- 0.0102102,-0.1420502,-0.139121,-0.0425119,-0.1682193,-0.0532704,-0.029 1583,0.0105242,0.0635001,0.0091406,0.027017,-0.0904753,-0.0111212,-0.0 790981,-0.0100619,0.099293,-0.0097704,-0.0913751,-0.0013146,-0.0288115 ,0.014993,0.1032837,0.0625764,0.1025703,-0.0261453,-0.0716678,0.033549 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ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 35 minutes 51.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 0.5 seconds. File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:29:25 2020.